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rdkit/Docs/Book/data/solubility.train.sdf
Greg Landrum bfc98b5295 add sample data for ML
2011-05-13 02:41:58 +00:00

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n-pentane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (1)
1
> <NAME> (1)
n-pentane
> <SOL> (1)
-3.18
> <SOL_classification> (1)
(A) low
> <smiles> (1)
CCCCC
$$$$
cyclopentane
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
M END
> <ID> (2)
2
> <NAME> (2)
cyclopentane
> <SOL> (2)
-2.64
> <SOL_classification> (2)
(B) medium
> <smiles> (2)
C1CCCC1
$$$$
n-hexane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (3)
3
> <NAME> (3)
n-hexane
> <SOL> (3)
-3.84
> <SOL_classification> (3)
(A) low
> <smiles> (3)
CCCCCC
$$$$
2-methylpentane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID> (4)
4
> <NAME> (4)
2-methylpentane
> <SOL> (4)
-3.74
> <SOL_classification> (4)
(A) low
> <smiles> (4)
CCCC(C)C
$$$$
2,2-dimethylbutane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
M END
> <ID> (5)
6
> <NAME> (5)
2,2-dimethylbutane
> <SOL> (5)
-3.55
> <SOL_classification> (5)
(A) low
> <smiles> (5)
CCC(C)(C)C
$$$$
cyclohexane
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
M END
> <ID> (6)
7
> <NAME> (6)
cyclohexane
> <SOL> (6)
-3.1
> <SOL_classification> (6)
(A) low
> <smiles> (6)
C1CCCCC1
$$$$
methylcyclopentane
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
5 6 1 0
M END
> <ID> (7)
8
> <NAME> (7)
methylcyclopentane
> <SOL> (7)
-3.3
> <SOL_classification> (7)
(A) low
> <smiles> (7)
C1CCCC1C
$$$$
n-heptane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (8)
9
> <NAME> (8)
n-heptane
> <SOL> (8)
-4.53
> <SOL_classification> (8)
(A) low
> <smiles> (8)
CCCCCCC
$$$$
methylcyclohexane
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
M END
> <ID> (9)
11
> <NAME> (9)
methylcyclohexane
> <SOL> (9)
-3.85
> <SOL_classification> (9)
(A) low
> <smiles> (9)
C1CCCCC1C
$$$$
n-octane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (10)
12
> <NAME> (10)
n-octane
> <SOL> (10)
-5.24
> <SOL_classification> (10)
(A) low
> <smiles> (10)
CCCCCCCC
$$$$
cycloheptane
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 1 1 0
M END
> <ID> (11)
13
> <NAME> (11)
cycloheptane
> <SOL> (11)
-3.52
> <SOL_classification> (11)
(A) low
> <smiles> (11)
C1CCCCCC1
$$$$
cyclooctane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 1 1 0
M END
> <ID> (12)
14
> <NAME> (12)
cyclooctane
> <SOL> (12)
-4.15
> <SOL_classification> (12)
(A) low
> <smiles> (12)
C1CCCCCCC1
$$$$
trans-2-pentene
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
M END
> <ID> (13)
16
> <NAME> (13)
trans-2-pentene
> <SOL> (13)
-2.54
> <SOL_classification> (13)
(B) medium
> <smiles> (13)
CCC=CC
$$$$
cyclopentene
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 1 1 0
M END
> <ID> (14)
17
> <NAME> (14)
cyclopentene
> <SOL> (14)
-2.1
> <SOL_classification> (14)
(B) medium
> <smiles> (14)
C1CC=CC1
$$$$
1-hexene
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
M END
> <ID> (15)
18
> <NAME> (15)
1-hexene
> <SOL> (15)
-3.23
> <SOL_classification> (15)
(A) low
> <smiles> (15)
CCCCC=C
$$$$
4-methyl-1-pentene
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
M END
> <ID> (16)
19
> <NAME> (16)
4-methyl-1-pentene
> <SOL> (16)
-3.24
> <SOL_classification> (16)
(A) low
> <smiles> (16)
CC(C)CC=C
$$$$
trans-2-heptene
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
M END
> <ID> (17)
21
> <NAME> (17)
trans-2-heptene
> <SOL> (17)
-3.82
> <SOL_classification> (17)
(A) low
> <smiles> (17)
CCCCC=CC
$$$$
1-methylcyclohexene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
4 6 1 0
6 7 1 0
7 1 1 0
M END
> <ID> (18)
22
> <NAME> (18)
1-methylcyclohexene
> <SOL> (18)
-3.27
> <SOL_classification> (18)
(A) low
> <smiles> (18)
C1CC=C(C)CC1
$$$$
1-octene
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
M END
> <ID> (19)
23
> <NAME> (19)
1-octene
> <SOL> (19)
-4.44
> <SOL_classification> (19)
(A) low
> <smiles> (19)
CCCCCCC=C
$$$$
1-nonene
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
M END
> <ID> (20)
24
> <NAME> (20)
1-nonene
> <SOL> (20)
-5.05
> <SOL_classification> (20)
(A) low
> <smiles> (20)
CCCCCCCC=C
$$$$
1,5-hexadiene
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
M END
> <ID> (21)
26
> <NAME> (21)
1,5-hexadiene
> <SOL> (21)
-2.68
> <SOL_classification> (21)
(B) medium
> <smiles> (21)
C=CCCC=C
$$$$
2-methyl-1,3-butadiene
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
M END
> <ID> (22)
27
> <NAME> (22)
2-methyl-1,3-butadiene
> <SOL> (22)
-2.03
> <SOL_classification> (22)
(B) medium
> <smiles> (22)
C=C(C)C=C
$$$$
1,3-butadiene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
M END
> <ID> (23)
28
> <NAME> (23)
1,3-butadiene
> <SOL> (23)
-1.87
> <SOL_classification> (23)
(B) medium
> <smiles> (23)
C=CC=C
$$$$
1,4-cyclohexadiene
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 1 0
5 6 2 3
6 1 1 0
M END
> <ID> (24)
29
> <NAME> (24)
1,4-cyclohexadiene
> <SOL> (24)
-1.97
> <SOL_classification> (24)
(B) medium
> <smiles> (24)
C1C=CCC=C1
$$$$
D-limonene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
4 8 1 0
1 9 1 0
9 8 1 0
1 10 1 0
M END
> <ID> (25)
31
> <NAME> (25)
D-limonene
> <SOL> (25)
-4
> <SOL_classification> (25)
(A) low
> <smiles> (25)
C(=CCC(C(=C)C)C1)(C1)C
$$$$
1-pentyne
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 3 0
M END
> <ID> (26)
32
> <NAME> (26)
1-pentyne
> <SOL> (26)
-1.64
> <SOL_classification> (26)
(B) medium
> <smiles> (26)
CCCC#C
$$$$
1-hexyne
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 3 0
M END
> <ID> (27)
33
> <NAME> (27)
1-hexyne
> <SOL> (27)
-2.36
> <SOL_classification> (27)
(B) medium
> <smiles> (27)
CCCCC#C
$$$$
1-heptyne
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 3 0
M END
> <ID> (28)
34
> <NAME> (28)
1-heptyne
> <SOL> (28)
-3.01
> <SOL_classification> (28)
(A) low
> <smiles> (28)
CCCCCC#C
$$$$
1-nonyne
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
M END
> <ID> (29)
36
> <NAME> (29)
1-nonyne
> <SOL> (29)
-4.24
> <SOL_classification> (29)
(A) low
> <smiles> (29)
CCCCCCCC#C
$$$$
benzene
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
M END
> <ID> (30)
37
> <NAME> (30)
benzene
> <SOL> (30)
-1.64
> <SOL_classification> (30)
(B) medium
> <smiles> (30)
c1ccccc1
$$$$
toluene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (31)
38
> <NAME> (31)
toluene
> <SOL> (31)
-2.21
> <SOL_classification> (31)
(B) medium
> <smiles> (31)
c1ccccc1C
$$$$
o-xylene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (32)
39
> <NAME> (32)
o-xylene
> <SOL> (32)
-2.8
> <SOL_classification> (32)
(B) medium
> <smiles> (32)
c1cccc(C)c1C
$$$$
p-xylene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (33)
41
> <NAME> (33)
p-xylene
> <SOL> (33)
-2.77
> <SOL_classification> (33)
(B) medium
> <smiles> (33)
c1cc(C)ccc1C
$$$$
m-xylene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (34)
42
> <NAME> (34)
m-xylene
> <SOL> (34)
-2.82
> <SOL_classification> (34)
(B) medium
> <smiles> (34)
c1ccc(C)cc1C
$$$$
n-propylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (35)
43
> <NAME> (35)
n-propylbenzene
> <SOL> (35)
-3.37
> <SOL_classification> (35)
(A) low
> <smiles> (35)
c1ccccc1CCC
$$$$
1,2,4-trimethylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (36)
44
> <NAME> (36)
1,2,4-trimethylbenzene
> <SOL> (36)
-3.31
> <SOL_classification> (36)
(A) low
> <smiles> (36)
c1cc(C)cc(C)c1C
$$$$
1,2,3-trimethylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (37)
46
> <NAME> (37)
1,2,3-trimethylbenzene
> <SOL> (37)
-3.2
> <SOL_classification> (37)
(A) low
> <smiles> (37)
c1ccc(C)c(C)c1C
$$$$
1-ethyl-2-methylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (38)
47
> <NAME> (38)
1-ethyl-2-methylbenzene
> <SOL> (38)
-3.21
> <SOL_classification> (38)
(A) low
> <smiles> (38)
c1cccc(C)c1CC
$$$$
1-ethyl-4-methylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (39)
48
> <NAME> (39)
1-ethyl-4-methylbenzene
> <SOL> (39)
-3.11
> <SOL_classification> (39)
(A) low
> <smiles> (39)
c1cc(C)ccc1CC
$$$$
isopropylbenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
M END
> <ID> (40)
49
> <NAME> (40)
isopropylbenzene
> <SOL> (40)
-3.27
> <SOL_classification> (40)
(A) low
> <smiles> (40)
c1ccccc1C(C)C
$$$$
n-butylbenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (41)
51
> <NAME> (41)
n-butylbenzene
> <SOL> (41)
-4.06
> <SOL_classification> (41)
(A) low
> <smiles> (41)
c1ccccc1CCCC
$$$$
1,4-diethylbenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 2 0
6 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (42)
52
> <NAME> (42)
1,4-diethylbenzene
> <SOL> (42)
-3.75
> <SOL_classification> (42)
(A) low
> <smiles> (42)
c1cc(CC)ccc1CC
$$$$
p-isopropyltoluene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
8 10 1 0
M END
> <ID> (43)
53
> <NAME> (43)
p-isopropyltoluene
> <SOL> (43)
-3.77
> <SOL_classification> (43)
(A) low
> <smiles> (43)
c1cc(C)ccc1C(C)C
$$$$
t-butylbenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
M END
> <ID> (44)
54
> <NAME> (44)
t-butylbenzene
> <SOL> (44)
-3.66
> <SOL_classification> (44)
(A) low
> <smiles> (44)
c1ccccc1C(C)(C)C
$$$$
2-butylbenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
M END
> <ID> (45)
56
> <NAME> (45)
2-butylbenzene
> <SOL> (45)
-3.89
> <SOL_classification> (45)
(A) low
> <smiles> (45)
c1ccccc1C(C)CC
$$$$
pentamethylbenzene
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 1 1 0
10 11 1 0
M END
> <ID> (46)
57
> <NAME> (46)
pentamethylbenzene
> <SOL> (46)
-4
> <SOL_classification> (46)
(A) low
> <smiles> (46)
c1c(C)c(C)c(C)c(C)c1C
$$$$
n-pentylbenzene
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (47)
58
> <NAME> (47)
n-pentylbenzene
> <SOL> (47)
-4.64
> <SOL_classification> (47)
(A) low
> <smiles> (47)
c1ccccc1CCCCC
$$$$
t-amylbenzene
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -4.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
7 11 1 0
M END
> <ID> (48)
59
> <NAME> (48)
t-amylbenzene
> <SOL> (48)
-4.15
> <SOL_classification> (48)
(A) low
> <smiles> (48)
c1ccccc1C(CC)(C)C
$$$$
styrene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
M END
> <ID> (49)
61
> <NAME> (49)
styrene
> <SOL> (49)
-2.82
> <SOL_classification> (49)
(B) medium
> <smiles> (49)
c1ccccc1C=C
$$$$
biphenyl
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
M END
> <ID> (50)
62
> <NAME> (50)
biphenyl
> <SOL> (50)
-4.31
> <SOL_classification> (50)
(A) low
> <smiles> (50)
c1ccccc1c2ccccc2
$$$$
diphenylmethane
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <ID> (51)
63
> <NAME> (51)
diphenylmethane
> <SOL> (51)
-4.17
> <SOL_classification> (51)
(A) low
> <smiles> (51)
c1ccccc1Cc2ccccc2
$$$$
fluorene
RDKit 2D
13 15 0 0 0 0 0 0 0 0999 V2000
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
3 8 2 0
8 7 1 0
2 9 1 0
9 10 2 0
10 11 1 0
1 12 1 0
12 11 2 0
1 13 1 0
13 4 1 0
M END
> <ID> (52)
64
> <NAME> (52)
fluorene
> <SOL> (52)
-4.91
> <SOL_classification> (52)
(A) low
> <smiles> (52)
c(c(c(c1ccc2)c2)ccc3)(c3)C1
$$$$
1-methylfluorene
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 12 1 0
12 4 1 0
12 13 2 0
13 1 1 0
13 14 1 0
M END
> <ID> (53)
66
> <NAME> (53)
1-methylfluorene
> <SOL> (53)
-5.22
> <SOL_classification> (53)
(A) low
> <smiles> (53)
c1ccc2c3ccccc3Cc2c1C
$$$$
naphthalene
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
M END
> <ID> (54)
67
> <NAME> (54)
naphthalene
> <SOL> (54)
-3.6
> <SOL_classification> (54)
(A) low
> <smiles> (54)
c1ccc2ccccc2c1
$$$$
2-methylnaphthalene
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 2 1 0
M END
> <ID> (55)
68
> <NAME> (55)
2-methylnaphthalene
> <SOL> (55)
-3.77
> <SOL_classification> (55)
(A) low
> <smiles> (55)
Cc1ccc2ccccc2c1
$$$$
1-methylnaphthalene
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
M END
> <ID> (56)
69
> <NAME> (56)
1-methylnaphthalene
> <SOL> (56)
-3.7
> <SOL_classification> (56)
(A) low
> <smiles> (56)
c1ccc2ccccc2c1C
$$$$
2-ethylnaphthalene
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 3 1 0
M END
> <ID> (57)
71
> <NAME> (57)
2-ethylnaphthalene
> <SOL> (57)
-4.29
> <SOL_classification> (57)
(A) low
> <smiles> (57)
CCc1ccc2ccccc2c1
$$$$
1,5-dimethylnaphthalene
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 4 1 0
10 11 2 0
11 1 1 0
11 12 1 0
M END
> <ID> (58)
72
> <NAME> (58)
1,5-dimethylnaphthalene
> <SOL> (58)
-4.74
> <SOL_classification> (58)
(A) low
> <smiles> (58)
c1ccc2c(C)cccc2c1C
$$$$
2,3-dimethylnaphthalene
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 2 1 0
M END
> <ID> (59)
73
> <NAME> (59)
2,3-dimethylnaphthalene
> <SOL> (59)
-4.72
> <SOL_classification> (59)
(A) low
> <smiles> (59)
Cc1c(C)cc2ccccc2c1
$$$$
acenaphthylene
RDKit 2D
12 14 0 0 0 0 0 0 0 0999 V2000
-2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 2 3
12 8 1 0
M END
> <ID> (60)
74
> <NAME> (60)
acenaphthylene
> <SOL> (60)
-3.96
> <SOL_classification> (60)
(A) low
> <smiles> (60)
c1ccc2cccc3c2c1C=C3
$$$$
1,4-dimethylnaphthalene
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 1 1 0
11 12 1 0
M END
> <ID> (61)
76
> <NAME> (61)
1,4-dimethylnaphthalene
> <SOL> (61)
-4.14
> <SOL_classification> (61)
(A) low
> <smiles> (61)
c1cc(C)c2ccccc2c1C
$$$$
2,6-dimethylnaphthalene
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 5 1 0
11 12 2 0
12 2 1 0
M END
> <ID> (62)
77
> <NAME> (62)
2,6-dimethylnaphthalene
> <SOL> (62)
-4.89
> <SOL_classification> (62)
(A) low
> <smiles> (62)
Cc1ccc2cc(C)ccc2c1
$$$$
acenaphthene
RDKit 2D
12 14 0 0 0 0 0 0 0 0999 V2000
-2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 1 0
12 8 1 0
M END
> <ID> (63)
78
> <NAME> (63)
acenaphthene
> <SOL> (63)
-4.63
> <SOL_classification> (63)
(A) low
> <smiles> (63)
c1ccc2cccc3c2c1CC3
$$$$
1,4,5-trimethylnaphthalene
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 5 1 0
11 12 2 0
12 1 1 0
12 13 1 0
M END
> <ID> (64)
79
> <NAME> (64)
1,4,5-trimethylnaphthalene
> <SOL> (64)
-4.92
> <SOL_classification> (64)
(A) low
> <smiles> (64)
c1cc(C)c2c(C)cccc2c1C
$$$$
phenantherene
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
3 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
1 13 2 0
13 5 1 0
1 14 1 0
14 12 2 0
M END
> <ID> (65)
81
> <NAME> (65)
phenantherene
> <SOL> (65)
-5.26
> <SOL_classification> (65)
(A) low
> <smiles> (65)
c(c(c(c(c1)ccc2)c2)ccc3)(c1)c3
$$$$
9-methylanthracene
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
3 10 1 0
2 11 1 0
11 12 2 0
12 13 1 0
1 14 1 0
14 13 2 0
1 15 2 0
15 5 1 0
M END
> <ID> (66)
82
> <NAME> (66)
9-methylanthracene
> <SOL> (66)
-5.89
> <SOL_classification> (66)
(A) low
> <smiles> (66)
c(c(c(c(c1ccc2)c2)C)ccc3)(c3)c1
$$$$
2-methylanthracene
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
-4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 2 0
13 4 1 0
13 14 1 0
14 15 2 0
15 2 1 0
M END
> <ID> (67)
83
> <NAME> (67)
2-methylanthracene
> <SOL> (67)
-6.96
> <SOL_classification> (67)
(A) low
> <smiles> (67)
Cc1cc2cc3ccccc3cc2cc1
$$$$
pyrene
RDKit 2D
16 19 0 0 0 0 0 0 0 0999 V2000
0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
2 9 1 0
9 8 2 0
9 10 1 0
10 11 2 0
1 12 1 0
12 5 2 0
12 13 1 0
13 14 2 0
14 15 1 0
1 16 1 0
16 11 1 0
16 15 2 0
M END
> <ID> (68)
84
> <NAME> (68)
pyrene
> <SOL> (68)
-6.19
> <SOL_classification> (68)
(A) low
> <smiles> (68)
c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34
$$$$
fluoranthene
RDKit 2D
16 19 0 0 0 0 0 0 0 0999 V2000
1.1095 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5636 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
2 6 1 0
6 7 2 0
7 8 1 0
1 9 2 0
9 5 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
10 15 1 0
15 14 2 0
1 16 1 0
16 8 2 0
16 11 1 0
M END
> <ID> (69)
86
> <NAME> (69)
fluoranthene
> <SOL> (69)
-6
> <SOL_classification> (69)
(A) low
> <smiles> (69)
c(c(ccc1)ccc2)(c1c(c3ccc4)c4)c23
$$$$
1,2,3,6,7,8-hexahydropyrene
RDKit 2D
16 19 0 0 0 0 0 0 0 0999 V2000
-1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 4 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 2 0
13 5 1 0
13 14 1 0
14 15 1 0
15 12 1 0
14 16 2 0
16 1 1 0
M END
> <ID> (70)
87
> <NAME> (70)
1,2,3,6,7,8-hexahydropyrene
> <SOL> (70)
-5.96
> <SOL_classification> (70)
(A) low
> <smiles> (70)
c1c(CC3)c2c(C3)ccc(CC4)c2c(C4)c1
$$$$
benzo(a)fluorene
RDKit 2D
17 20 0 0 0 0 0 0 0 0999 V2000
-1.0690 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 11 1 0
16 17 2 0
17 1 1 0
17 8 1 0
M END
> <ID> (71)
88
> <NAME> (71)
benzo(a)fluorene
> <SOL> (71)
-6.68
> <SOL_classification> (71)
(A) low
> <smiles> (71)
C3c1ccccc1c4ccc2ccccc2c34
$$$$
benzo(b)fluorene
RDKit 2D
17 20 0 0 0 0 0 0 0 0999 V2000
-3.7800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
13 14 2 0
14 5 1 0
14 15 1 0
15 16 1 0
16 4 1 0
16 17 2 0
17 1 1 0
M END
> <ID> (72)
89
> <NAME> (72)
benzo(b)fluorene
> <SOL> (72)
-8.04
> <SOL_classification> (72)
(A) low
> <smiles> (72)
c1ccc2c3cc4ccccc4cc3Cc2c1
$$$$
triphenylene
RDKit 2D
18 21 0 0 0 0 0 0 0 0999 V2000
2.1642 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
16 17 1 0
17 4 1 0
17 18 2 0
18 1 1 0
M END
> <ID> (73)
91
> <NAME> (73)
triphenylene
> <SOL> (73)
-6.74
> <SOL_classification> (73)
(A) low
> <smiles> (73)
c1ccc2c3ccccc3c4ccccc4c2c1
$$$$
benzo(a)pyrene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
-1.4540 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
2 9 1 0
9 8 2 0
9 10 1 0
10 11 2 0
1 12 1 0
12 11 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
14 19 1 0
19 18 2 0
1 20 1 0
20 5 2 0
20 15 1 0
M END
> <ID> (74)
92
> <NAME> (74)
benzo(a)pyrene
> <SOL> (74)
-8.19
> <SOL_classification> (74)
(A) low
> <smiles> (74)
c(c(c(cc1)ccc2)c2cc3)(c3cc(c4ccc5)c5)c14
$$$$
7,12-dimethylbenz(a)anthracene
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
0.1872 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 2.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
3 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
11 16 1 0
16 15 2 0
10 17 1 0
1 18 1 0
18 12 2 0
18 19 1 0
1 20 2 0
20 5 1 0
M END
> <ID> (75)
93
> <NAME> (75)
7,12-dimethylbenz(a)anthracene
> <SOL> (75)
-7.02
> <SOL_classification> (75)
(A) low
> <smiles> (75)
c(c(c(c(c1)ccc2)c2)c(c(c3ccc4)c4)C)(c3C)c1
$$$$
benzo(e)pyrene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
0.7214 -4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 -4.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 -3.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 4 1 0
18 19 1 0
19 14 1 0
19 20 2 0
20 7 1 0
20 11 1 0
M END
> <ID> (76)
94
> <NAME> (76)
benzo(e)pyrene
> <SOL> (76)
-7.8
> <SOL_classification> (76)
(A) low
> <smiles> (76)
c1ccc2c(c1)c4cccc5ccc3cccc2c3c45
$$$$
perylene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
-1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
2 6 1 0
6 7 2 0
7 8 1 0
1 9 2 0
9 5 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
12 15 1 0
15 16 2 0
16 17 1 0
11 18 1 0
18 17 2 0
10 19 1 0
19 14 2 0
1 20 1 0
20 8 2 0
20 18 1 0
M END
> <ID> (77)
96
> <NAME> (77)
perylene
> <SOL> (77)
-8.8
> <SOL_classification> (77)
(A) low
> <smiles> (77)
c(c(ccc1)ccc2)(c1c(c(c(cc3)ccc4)c45)c3)c25
$$$$
benzo(ghi)perylene
RDKit 2D
22 27 0 0 0 0 0 0 0 0999 V2000
0.1800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 1 1 0
18 19 1 0
19 14 2 0
19 20 1 0
20 11 2 0
20 21 1 0
21 8 1 0
21 22 2 0
22 1 1 0
22 5 1 0
M END
> <ID> (78)
97
> <NAME> (78)
benzo(ghi)perylene
> <SOL> (78)
-9.03
> <SOL_classification> (78)
(A) low
> <smiles> (78)
c16cccc2ccc3ccc4ccc5cccc6c5c4c3c12
$$$$
carbazole
RDKit 2D
13 15 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
3 9 1 0
9 10 2 0
10 11 1 0
2 12 1 0
12 11 2 0
1 13 1 0
13 4 2 0
13 8 1 0
M END
> <ID> (79)
98
> <NAME> (79)
carbazole
> <SOL> (79)
-4.97
> <SOL_classification> (79)
(A) low
> <smiles> (79)
n(H)(c(c(c1cccc2)ccc3)c3)c12
$$$$
dibenzothiophene
RDKit 2D
13 15 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
3 9 1 0
9 10 2 0
10 11 1 0
2 12 1 0
12 11 2 0
1 13 1 0
13 4 2 0
13 8 1 0
M END
> <ID> (80)
99
> <NAME> (80)
dibenzothiophene
> <SOL> (80)
-4.38
> <SOL_classification> (80)
(A) low
> <smiles> (80)
s(c(c(c1cccc2)ccc3)c3)c12
$$$$
13H-dibenzo(a,i)carbazole
RDKit 2D
21 25 0 0 0 0 0 0 0 0999 V2000
5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 13 1 0
18 19 2 0
19 10 1 0
19 20 1 0
20 21 1 0
21 4 1 0
21 9 2 0
M END
> <ID> (81)
101
> <NAME> (81)
13H-dibenzo(a,i)carbazole
> <SOL> (81)
-7.42
> <SOL_classification> (81)
(A) low
> <smiles> (81)
c1ccc4c(c1)ccc5c3ccc2ccccc2c3n(H)c45
$$$$
2-aminoanthracene
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
-4.9360 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 7 1 0
12 13 2 0
13 14 1 0
14 5 1 0
14 15 2 0
15 2 1 0
M END
> <ID> (82)
104
> <NAME> (82)
2-aminoanthracene
> <SOL> (82)
-5.17
> <SOL_classification> (82)
(A) low
> <smiles> (82)
Nc3ccc2cc1ccccc1cc2c3
$$$$
2-ethylanthracene
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 2 0
10 11 1 0
11 12 2 0
12 5 1 0
12 13 1 0
13 14 2 0
14 3 1 0
14 15 1 0
15 16 2 0
16 1 1 0
M END
> <ID> (83)
106
> <NAME> (83)
2-ethylanthracene
> <SOL> (83)
-6.89
> <SOL_classification> (83)
(A) low
> <smiles> (83)
c1cc2cc3cc(CC)ccc3cc2cc1
$$$$
benzo(b)fluoranthene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
2.3700 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6300 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
14 15 1 0
15 16 1 0
16 8 1 0
16 17 2 0
17 1 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 15 2 0
M END
> <ID> (84)
107
> <NAME> (84)
benzo(b)fluoranthene
> <SOL> (84)
-8.23
> <SOL_classification> (84)
(A) low
> <smiles> (84)
c12ccccc1cc3c4ccccc4c5c3c2ccc5
$$$$
benzo(j)fluoranthene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
-4.4400 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4400 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 10 2 0
19 14 1 0
18 20 1 0
20 4 1 0
20 9 2 0
M END
> <ID> (85)
108
> <NAME> (85)
benzo(j)fluoranthene
> <SOL> (85)
-8
> <SOL_classification> (85)
(A) low
> <smiles> (85)
c1ccc4c(c1)ccc5c2cccc3cccc(c23)c45
$$$$
benzo(k)fluoranthene
RDKit 2D
20 24 0 0 0 0 0 0 0 0999 V2000
-5.2400 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
7 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 6 1 0
19 20 1 0
20 11 1 0
20 15 2 0
M END
> <ID> (86)
109
> <NAME> (86)
benzo(k)fluoranthene
> <SOL> (86)
-8.49
> <SOL_classification> (86)
(A) low
> <smiles> (86)
c2ccc1cc3c(cc1c2)c4cccc5cccc3c45
$$$$
dibenz(a,h)anthracene
RDKit 2D
22 26 0 0 0 0 0 0 0 0999 V2000
0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5100 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5100 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
3 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
13 19 1 0
19 18 2 0
11 20 1 0
20 15 2 0
1 21 2 0
21 5 1 0
1 22 1 0
22 12 2 0
M END
> <ID> (87)
111
> <NAME> (87)
dibenz(a,h)anthracene
> <SOL> (87)
-8.66
> <SOL_classification> (87)
(A) low
> <smiles> (87)
c(c(c(c(c1)ccc2)c2)cc(c3c(c(c4)ccc5)c5)c4)(c1)c3
$$$$
iodomethane
RDKit 2D
2 1 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
M END
> <ID> (88)
112
> <NAME> (88)
iodomethane
> <SOL> (88)
-1
> <SOL_classification> (88)
(B) medium
> <smiles> (88)
CI
$$$$
dichloromethane
RDKit 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M END
> <ID> (89)
113
> <NAME> (89)
dichloromethane
> <SOL> (89)
-0.63
> <SOL_classification> (89)
(C) high
> <smiles> (89)
ClCCl
$$$$
bromochloromethane
RDKit 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M END
> <ID> (90)
114
> <NAME> (90)
bromochloromethane
> <SOL> (90)
-0.89
> <SOL_classification> (90)
(C) high
> <smiles> (90)
BrCCl
$$$$
chloroform
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (91)
116
> <NAME> (91)
chloroform
> <SOL> (91)
-1.17
> <SOL_classification> (91)
(B) medium
> <smiles> (91)
ClC(Cl)Cl
$$$$
bromodichloromethane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (92)
117
> <NAME> (92)
bromodichloromethane
> <SOL> (92)
-1.54
> <SOL_classification> (92)
(B) medium
> <smiles> (92)
ClC(Br)Cl
$$$$
chlorodibromomethane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (93)
118
> <NAME> (93)
chlorodibromomethane
> <SOL> (93)
-1.9
> <SOL_classification> (93)
(B) medium
> <smiles> (93)
ClC(Br)Br
$$$$
bromoform
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (94)
119
> <NAME> (94)
bromoform
> <SOL> (94)
-1.91
> <SOL_classification> (94)
(B) medium
> <smiles> (94)
BrC(Br)Br
$$$$
tetrabromomethane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -0.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
M END
> <ID> (95)
121
> <NAME> (95)
tetrabromomethane
> <SOL> (95)
-3.14
> <SOL_classification> (95)
(A) low
> <smiles> (95)
BrC(Br)(Br)Br
$$$$
bromoethane
RDKit 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M END
> <ID> (96)
122
> <NAME> (96)
bromoethane
> <SOL> (96)
-1.09
> <SOL_classification> (96)
(B) medium
> <smiles> (96)
CCBr
$$$$
iodoethane
RDKit 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M END
> <ID> (97)
123
> <NAME> (97)
iodoethane
> <SOL> (97)
-1.6
> <SOL_classification> (97)
(B) medium
> <smiles> (97)
CCI
$$$$
1,1-dichloroethane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (98)
124
> <NAME> (98)
1,1-dichloroethane
> <SOL> (98)
-1.29
> <SOL_classification> (98)
(B) medium
> <smiles> (98)
ClC(Cl)C
$$$$
1-chloro-2-bromoethane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID> (99)
126
> <NAME> (99)
1-chloro-2-bromoethane
> <SOL> (99)
-1.32
> <SOL_classification> (99)
(B) medium
> <smiles> (99)
ClCCBr
$$$$
1,2-dibromoethane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID> (100)
127
> <NAME> (100)
1,2-dibromoethane
> <SOL> (100)
-1.68
> <SOL_classification> (100)
(B) medium
> <smiles> (100)
BrCCBr
$$$$
1,1,1-trichloroethane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
M END
> <ID> (101)
128
> <NAME> (101)
1,1,1-trichloroethane
> <SOL> (101)
-2
> <SOL_classification> (101)
(B) medium
> <smiles> (101)
ClC(Cl)(Cl)C
$$$$
1,1,2-trichloroethane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (102)
129
> <NAME> (102)
1,1,2-trichloroethane
> <SOL> (102)
-1.48
> <SOL_classification> (102)
(B) medium
> <smiles> (102)
ClC(Cl)CCl
$$$$
1,1,1,2-tetrachloroethane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
M END
> <ID> (103)
131
> <NAME> (103)
1,1,1,2-tetrachloroethane
> <SOL> (103)
-2.18
> <SOL_classification> (103)
(B) medium
> <smiles> (103)
ClC(Cl)(Cl)CCl
$$$$
pentachloroethane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (104)
132
> <NAME> (104)
pentachloroethane
> <SOL> (104)
-2.6
> <SOL_classification> (104)
(B) medium
> <smiles> (104)
ClC(Cl)(Cl)C(Cl)Cl
$$$$
1,1,2-trichlorotrifluoroethane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
M END
> <ID> (105)
133
> <NAME> (105)
1,1,2-trichlorotrifluoroethane
> <SOL> (105)
-3.04
> <SOL_classification> (105)
(A) low
> <smiles> (105)
ClC(Cl)(F)C(F)(F)Cl
$$$$
hexachloroethane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
M END
> <ID> (106)
134
> <NAME> (106)
hexachloroethane
> <SOL> (106)
-3.67
> <SOL_classification> (106)
(A) low
> <smiles> (106)
ClC(Cl)(Cl)C(Cl)(Cl)Cl
$$$$
2-chloropropane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (107)
136
> <NAME> (107)
2-chloropropane
> <SOL> (107)
-1.41
> <SOL_classification> (107)
(B) medium
> <smiles> (107)
CC(Cl)C
$$$$
1-bromopropane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID> (108)
137
> <NAME> (108)
1-bromopropane
> <SOL> (108)
-1.73
> <SOL_classification> (108)
(B) medium
> <smiles> (108)
CCCBr
$$$$
2-bromopropane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (109)
138
> <NAME> (109)
2-bromopropane
> <SOL> (109)
-1.59
> <SOL_classification> (109)
(B) medium
> <smiles> (109)
CC(Br)C
$$$$
1-iodopropane
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID> (110)
139
> <NAME> (110)
1-iodopropane
> <SOL> (110)
-2.29
> <SOL_classification> (110)
(B) medium
> <smiles> (110)
CCCI
$$$$
1,3-dichloropropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (111)
141
> <NAME> (111)
1,3-dichloropropane
> <SOL> (111)
-1.62
> <SOL_classification> (111)
(B) medium
> <smiles> (111)
ClCCCCl
$$$$
1,2-dichloropropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
M END
> <ID> (112)
142
> <NAME> (112)
1,2-dichloropropane
> <SOL> (112)
-1.6
> <SOL_classification> (112)
(B) medium
> <smiles> (112)
ClCC(Cl)C
$$$$
1-bromo-3-chloropropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (113)
143
> <NAME> (113)
1-bromo-3-chloropropane
> <SOL> (113)
-1.85
> <SOL_classification> (113)
(B) medium
> <smiles> (113)
BrCCCCl
$$$$
1,3-dibromopropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (114)
144
> <NAME> (114)
1,3-dibromopropane
> <SOL> (114)
-2.08
> <SOL_classification> (114)
(B) medium
> <smiles> (114)
BrCCCBr
$$$$
1,2-dibromo-3-chloropropane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (115)
146
> <NAME> (115)
1,2-dibromo-3-chloropropane
> <SOL> (115)
-2.38
> <SOL_classification> (115)
(B) medium
> <smiles> (115)
BrCC(Br)CCl
$$$$
1,2,3-trichloropropane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (116)
147
> <NAME> (116)
1,2,3-trichloropropane
> <SOL> (116)
-1.92
> <SOL_classification> (116)
(B) medium
> <smiles> (116)
ClCC(Cl)CCl
$$$$
1-chlorobutane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (117)
148
> <NAME> (117)
1-chlorobutane
> <SOL> (117)
-2.03
> <SOL_classification> (117)
(B) medium
> <smiles> (117)
CCCCCl
$$$$
2-chlorobutane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (118)
149
> <NAME> (118)
2-chlorobutane
> <SOL> (118)
-1.96
> <SOL_classification> (118)
(B) medium
> <smiles> (118)
CC(Cl)CC
$$$$
1-iodobutane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (119)
151
> <NAME> (119)
1-iodobutane
> <SOL> (119)
-2.96
> <SOL_classification> (119)
(B) medium
> <smiles> (119)
ICCCC
$$$$
1-chloro-2-methylpropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (120)
152
> <NAME> (120)
1-chloro-2-methylpropane
> <SOL> (120)
-2
> <SOL_classification> (120)
(B) medium
> <smiles> (120)
CC(C)CCl
$$$$
1-bromo-2-methylpropane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (121)
153
> <NAME> (121)
1-bromo-2-methylpropane
> <SOL> (121)
-2.43
> <SOL_classification> (121)
(B) medium
> <smiles> (121)
CC(C)CBr
$$$$
1,1-dichlorobutane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (122)
154
> <NAME> (122)
1,1-dichlorobutane
> <SOL> (122)
-2.4
> <SOL_classification> (122)
(B) medium
> <smiles> (122)
ClC(Cl)CCC
$$$$
1-chloropentane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (123)
156
> <NAME> (123)
1-chloropentane
> <SOL> (123)
-2.73
> <SOL_classification> (123)
(B) medium
> <smiles> (123)
CCCCCCl
$$$$
2-chloropentane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (124)
157
> <NAME> (124)
2-chloropentane
> <SOL> (124)
-2.63
> <SOL_classification> (124)
(B) medium
> <smiles> (124)
CC(Cl)CCC
$$$$
3-chloropentane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (125)
158
> <NAME> (125)
3-chloropentane
> <SOL> (125)
-2.63
> <SOL_classification> (125)
(B) medium
> <smiles> (125)
CCC(Cl)CC
$$$$
2-chloro-2-methylbutane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
M END
> <ID> (126)
159
> <NAME> (126)
2-chloro-2-methylbutane
> <SOL> (126)
-2.51
> <SOL_classification> (126)
(B) medium
> <smiles> (126)
CC(C)(Cl)CC
$$$$
2,3-dichloro-2-methylbutane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (127)
161
> <NAME> (127)
2,3-dichloro-2-methylbutane
> <SOL> (127)
-2.69
> <SOL_classification> (127)
(B) medium
> <smiles> (127)
CC(C)(Cl)C(Cl)C
$$$$
1-chlorohexane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (128)
162
> <NAME> (128)
1-chlorohexane
> <SOL> (128)
-3.12
> <SOL_classification> (128)
(A) low
> <smiles> (128)
CCCCCCCl
$$$$
1-bromopentane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (129)
163
> <NAME> (129)
1-bromopentane
> <SOL> (129)
-3.07
> <SOL_classification> (129)
(A) low
> <smiles> (129)
CCCCCBr
$$$$
1-bromohexane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (130)
164
> <NAME> (130)
1-bromohexane
> <SOL> (130)
-3.81
> <SOL_classification> (130)
(A) low
> <smiles> (130)
CCCCCCBr
$$$$
bromocyclohexane
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
M END
> <ID> (131)
166
> <NAME> (131)
bromocyclohexane
> <SOL> (131)
-2.3
> <SOL_classification> (131)
(B) medium
> <smiles> (131)
C1CCCCC1Br
$$$$
halothane
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (132)
167
> <NAME> (132)
halothane
> <SOL> (132)
-1.71
> <SOL_classification> (132)
(B) medium
> <smiles> (132)
FC(F)(F)C(Cl)Br
$$$$
1,2-dichlorotetrafluoroethane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
M END
> <ID> (133)
168
> <NAME> (133)
1,2-dichlorotetrafluoroethane
> <SOL> (133)
-3.12
> <SOL_classification> (133)
(A) low
> <smiles> (133)
FC(F)(C(F)(F)Cl)Cl
$$$$
gamma-hexachlorocyclohexane
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
3 8 1 0
2 9 1 0
1 10 1 0
10 5 1 0
10 11 1 0
1 12 1 0
M END
> <ID> (134)
169
> <NAME> (134)
gamma-hexachlorocyclohexane
> <SOL> (134)
-4.59
> <SOL_classification> (134)
(A) low
> <smiles> (134)
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl
$$$$
1-chloroheptane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (135)
172
> <NAME> (135)
1-chloroheptane
> <SOL> (135)
-3.99
> <SOL_classification> (135)
(A) low
> <smiles> (135)
CCCCCCCCl
$$$$
1-iodoheptane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (136)
173
> <NAME> (136)
1-iodoheptane
> <SOL> (136)
-4.81
> <SOL_classification> (136)
(A) low
> <smiles> (136)
CCCCCCCI
$$$$
1,1-dichloroethylene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
M END
> <ID> (137)
174
> <NAME> (137)
1,1-dichloroethylene
> <SOL> (137)
-1.64
> <SOL_classification> (137)
(B) medium
> <smiles> (137)
ClC(Cl)=C
$$$$
1,2-dichloroethylene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
M END
> <ID> (138)
175
> <NAME> (138)
1,2-dichloroethylene
> <SOL> (138)
-1.3
> <SOL_classification> (138)
(B) medium
> <smiles> (138)
ClC=CCl
$$$$
1,2-diiodoethylene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
M END
> <ID> (139)
177
> <NAME> (139)
1,2-diiodoethylene
> <SOL> (139)
-3.22
> <SOL_classification> (139)
(A) low
> <smiles> (139)
IC=CI
$$$$
trichloroethylene
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
M END
> <ID> (140)
178
> <NAME> (140)
trichloroethylene
> <SOL> (140)
-1.96
> <SOL_classification> (140)
(B) medium
> <smiles> (140)
ClC=C(Cl)Cl
$$$$
tetrachloroethylene
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
4 6 1 0
M END
> <ID> (141)
179
> <NAME> (141)
tetrachloroethylene
> <SOL> (141)
-2.54
> <SOL_classification> (141)
(B) medium
> <smiles> (141)
ClC(Cl)=C(Cl)Cl
$$$$
3-chloropropylene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
M END
> <ID> (142)
180
> <NAME> (142)
3-chloropropylene
> <SOL> (142)
-1.36
> <SOL_classification> (142)
(B) medium
> <smiles> (142)
C=CCCl
$$$$
heptachlor_epoxide
RDKit 2D
18 21 0 0 0 0 0 0 0 0999 V2000
2.0213 -2.7799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 -1.0543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 0.1514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 1.3572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 2.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 2.9277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 -1.1842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 3 1 0
5 6 1 0
6 7 1 0
7 2 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
13 6 1 0
13 14 1 0
13 15 1 0
15 8 1 0
15 16 1 0
15 17 1 0
10 18 1 0
M END
> <ID> (143)
182
> <NAME> (143)
heptachlor_epoxide
> <SOL> (143)
-6.29
> <SOL_classification> (143)
(A) low
> <smiles> (143)
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl
$$$$
aldrin
RDKit 2D
18 21 0 0 0 0 0 0 0 0999 V2000
4.3589 -0.3775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -2.4816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 -1.5108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 1.3319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 2.4882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 2.1813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 8 1 0
10 13 1 0
13 7 1 0
13 14 1 0
14 2 1 0
14 15 1 0
14 16 1 0
16 5 1 0
16 17 1 0
16 18 1 0
M END
> <ID> (144)
183
> <NAME> (144)
aldrin
> <SOL> (144)
-7.33
> <SOL_classification> (144)
(A) low
> <smiles> (144)
ClC3=C(Cl)C4(Cl)C2C1CC(C=C1)C2C3(Cl)C4(Cl)Cl
$$$$
endrin
RDKit 2D
19 23 0 0 0 0 0 0 0 0999 V2000
-3.9577 -1.6696 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 -0.2729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 1.3671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -1.2896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 2.2294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 2.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 8 1 0
13 11 1 0
10 14 1 0
14 7 1 0
14 15 1 0
15 2 1 0
15 16 1 0
15 17 1 0
17 5 1 0
17 18 1 0
17 19 1 0
M END
> <ID> (145)
184
> <NAME> (145)
endrin
> <SOL> (145)
-6.18
> <SOL_classification> (145)
(A) low
> <smiles> (145)
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
$$$$
3-bromopropylene
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
M END
> <ID> (146)
185
> <NAME> (146)
3-bromopropylene
> <SOL> (146)
-1.5
> <SOL_classification> (146)
(B) medium
> <smiles> (146)
C=CCBr
$$$$
hexachlorocyclopentadiene
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 -0.8890 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 -2.1212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 3
4 5 1 0
3 6 1 0
2 7 1 0
1 8 1 0
8 4 1 0
8 9 1 0
8 10 1 0
1 11 1 0
M END
> <ID> (147)
187
> <NAME> (147)
hexachlorocyclopentadiene
> <SOL> (147)
-5.18
> <SOL_classification> (147)
(A) low
> <smiles> (147)
C(=C(C(=C1Cl)Cl)Cl)(C1(Cl)Cl)Cl
$$$$
pentachlorobutadiene
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 3
5 6 1 0
5 7 1 0
3 8 1 0
2 9 1 0
M END
> <ID> (148)
188
> <NAME> (148)
pentachlorobutadiene
> <SOL> (148)
-4.23
> <SOL_classification> (148)
(A) low
> <smiles> (148)
ClC(=C(C=C(Cl)Cl)Cl)Cl
$$$$
fluorobenzene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (149)
189
> <NAME> (149)
fluorobenzene
> <SOL> (149)
-1.8
> <SOL_classification> (149)
(B) medium
> <smiles> (149)
c1ccccc1F
$$$$
chlorobenzene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (150)
190
> <NAME> (150)
chlorobenzene
> <SOL> (150)
-2.38
> <SOL_classification> (150)
(B) medium
> <smiles> (150)
c1ccccc1Cl
$$$$
1-fluoro-4-iodobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (151)
192
> <NAME> (151)
1-fluoro-4-iodobenzene
> <SOL> (151)
-3.13
> <SOL_classification> (151)
(A) low
> <smiles> (151)
c1cc(I)ccc1F
$$$$
1,4-dichlorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (152)
193
> <NAME> (152)
1,4-dichlorobenzene
> <SOL> (152)
-3.27
> <SOL_classification> (152)
(A) low
> <smiles> (152)
c1cc(Cl)ccc1Cl
$$$$
1,2-dichlorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (153)
194
> <NAME> (153)
1,2-dichlorobenzene
> <SOL> (153)
-3.05
> <SOL_classification> (153)
(A) low
> <smiles> (153)
c1cccc(Cl)c1Cl
$$$$
1,3-dichlorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (154)
195
> <NAME> (154)
1,3-dichlorobenzene
> <SOL> (154)
-3.04
> <SOL_classification> (154)
(A) low
> <smiles> (154)
c1ccc(Cl)cc1Cl
$$$$
1-bromo-3-chlorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (155)
197
> <NAME> (155)
1-bromo-3-chlorobenzene
> <SOL> (155)
-3.21
> <SOL_classification> (155)
(A) low
> <smiles> (155)
c1ccc(Cl)cc1Br
$$$$
1-bromo-4-chlorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (156)
198
> <NAME> (156)
1-bromo-4-chlorobenzene
> <SOL> (156)
-3.63
> <SOL_classification> (156)
(A) low
> <smiles> (156)
c1cc(Cl)ccc1Br
$$$$
1,4-dibromobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (157)
199
> <NAME> (157)
1,4-dibromobenzene
> <SOL> (157)
-4.07
> <SOL_classification> (157)
(A) low
> <smiles> (157)
c1cc(Br)ccc1Br
$$$$
1,2-dibromobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (158)
200
> <NAME> (158)
1,2-dibromobenzene
> <SOL> (158)
-3.5
> <SOL_classification> (158)
(A) low
> <smiles> (158)
c1cccc(Br)c1Br
$$$$
1,2,4-trichlorobenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (159)
202
> <NAME> (159)
1,2,4-trichlorobenzene
> <SOL> (159)
-3.59
> <SOL_classification> (159)
(A) low
> <smiles> (159)
c1cc(Cl)cc(Cl)c1Cl
$$$$
1,2,3-trichlorobenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (160)
203
> <NAME> (160)
1,2,3-trichlorobenzene
> <SOL> (160)
-4
> <SOL_classification> (160)
(A) low
> <smiles> (160)
c1ccc(Cl)c(Cl)c1Cl
$$$$
1,3,5-trichlorobenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (161)
204
> <NAME> (161)
1,3,5-trichlorobenzene
> <SOL> (161)
-4.48
> <SOL_classification> (161)
(A) low
> <smiles> (161)
c1c(Cl)cc(Cl)cc1Cl
$$$$
1,2,3-tribromobenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (162)
205
> <NAME> (162)
1,2,3-tribromobenzene
> <SOL> (162)
-5.04
> <SOL_classification> (162)
(A) low
> <smiles> (162)
c1ccc(Br)c(Br)c1Br
$$$$
1,2,3,5-tetrafluorobenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
M END
> <ID> (163)
207
> <NAME> (163)
1,2,3,5-tetrafluorobenzene
> <SOL> (163)
-2.31
> <SOL_classification> (163)
(B) medium
> <smiles> (163)
c1c(F)cc(F)c(F)c1F
$$$$
1,2,4,5-tetrafluorobenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
M END
> <ID> (164)
208
> <NAME> (164)
1,2,4,5-tetrafluorobenzene
> <SOL> (164)
-2.38
> <SOL_classification> (164)
(B) medium
> <smiles> (164)
c1c(F)c(F)cc(F)c1F
$$$$
1,2,3,5-tetrachlorobenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
M END
> <ID> (165)
209
> <NAME> (165)
1,2,3,5-tetrachlorobenzene
> <SOL> (165)
-4.63
> <SOL_classification> (165)
(A) low
> <smiles> (165)
c1c(Cl)cc(Cl)c(Cl)c1Cl
$$$$
1,2,3,4-tetrachlorobenzene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
M END
> <ID> (166)
210
> <NAME> (166)
1,2,3,4-tetrachlorobenzene
> <SOL> (166)
-4.57
> <SOL_classification> (166)
(A) low
> <smiles> (166)
c1cc(Cl)c(Cl)c(Cl)c1Cl
$$$$
iodobenzene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (167)
212
> <NAME> (167)
iodobenzene
> <SOL> (167)
-2.78
> <SOL_classification> (167)
(B) medium
> <smiles> (167)
c1ccccc1I
$$$$
p-bromotoluene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (168)
213
> <NAME> (168)
p-bromotoluene
> <SOL> (168)
-3.19
> <SOL_classification> (168)
(A) low
> <smiles> (168)
c1cc(Br)ccc1C
$$$$
p-fluorobenzyl_chloride
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (169)
214
> <NAME> (169)
p-fluorobenzyl_chloride
> <SOL> (169)
-2.54
> <SOL_classification> (169)
(B) medium
> <smiles> (169)
c1cc(F)ccc1CCl
$$$$
p-difluorobenzene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (170)
215
> <NAME> (170)
p-difluorobenzene
> <SOL> (170)
-1.97
> <SOL_classification> (170)
(B) medium
> <smiles> (170)
c1cc(F)ccc1F
$$$$
m-bromotoluene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (171)
217
> <NAME> (171)
m-bromotoluene
> <SOL> (171)
-3.52
> <SOL_classification> (171)
(A) low
> <smiles> (171)
c1ccc(Br)cc1C
$$$$
o-chlorotoluene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (172)
218
> <NAME> (172)
o-chlorotoluene
> <SOL> (172)
-3.52
> <SOL_classification> (172)
(A) low
> <smiles> (172)
c1cccc(Cl)c1C
$$$$
alfa-chlorotoluene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (173)
219
> <NAME> (173)
alfa-chlorotoluene
> <SOL> (173)
-2.39
> <SOL_classification> (173)
(B) medium
> <smiles> (173)
c1ccccc1CCl
$$$$
p-chlorotoluene
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (174)
220
> <NAME> (174)
p-chlorotoluene
> <SOL> (174)
-3.08
> <SOL_classification> (174)
(A) low
> <smiles> (174)
c1cc(Cl)ccc1C
$$$$
2-chlorobiphenyl
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 7 1 0
M END
> <ID> (175)
222
> <NAME> (175)
2-chlorobiphenyl
> <SOL> (175)
-4.54
> <SOL_classification> (175)
(A) low
> <smiles> (175)
c1ccccc1c2c(Cl)cccc2
$$$$
3-chlorobiphenyl
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
13 7 1 0
M END
> <ID> (176)
223
> <NAME> (176)
3-chlorobiphenyl
> <SOL> (176)
-4.88
> <SOL_classification> (176)
(A) low
> <smiles> (176)
c1ccccc1c2cc(Cl)ccc2
$$$$
4,4ﾴ-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 8 1 0
M END
> <ID> (177)
224
> <NAME> (177)
4,4ﾴ-PCB
> <SOL> (177)
-6.56
> <SOL_classification> (177)
(A) low
> <smiles> (177)
c1cc(Cl)ccc1c2ccc(Cl)cc2
$$$$
2,2ﾴ-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <ID> (178)
225
> <NAME> (178)
2,2ﾴ-PCB
> <SOL> (178)
-5.27
> <SOL_classification> (178)
(A) low
> <smiles> (178)
c1cccc(Cl)c1c2c(Cl)cccc2
$$$$
3,3ﾴ-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <ID> (179)
227
> <NAME> (179)
3,3ﾴ-PCB
> <SOL> (179)
-5.8
> <SOL_classification> (179)
(A) low
> <smiles> (179)
c1ccc(Cl)cc1c2cc(Cl)ccc2
$$$$
3,4-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 7 1 0
M END
> <ID> (180)
228
> <NAME> (180)
3,4-PCB
> <SOL> (180)
-6.39
> <SOL_classification> (180)
(A) low
> <smiles> (180)
c1ccccc1c2cc(Cl)c(Cl)cc2
$$$$
2,4-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 7 1 0
M END
> <ID> (181)
229
> <NAME> (181)
2,4-PCB
> <SOL> (181)
-5.25
> <SOL_classification> (181)
(A) low
> <smiles> (181)
c1ccccc1c2c(Cl)cc(Cl)cc2
$$$$
2,6-PCB
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 7 1 0
13 14 1 0
M END
> <ID> (182)
230
> <NAME> (182)
2,6-PCB
> <SOL> (182)
-5.21
> <SOL_classification> (182)
(A) low
> <smiles> (182)
c1ccccc1c2c(Cl)cccc2Cl
$$$$
2,4,5-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
15 7 1 0
M END
> <ID> (183)
232
> <NAME> (183)
2,4,5-PCB
> <SOL> (183)
-6.27
> <SOL_classification> (183)
(A) low
> <smiles> (183)
c1ccccc1c2c(Cl)cc(Cl)c(Cl)c2
$$$$
2,4ﾴ,5-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 8 1 0
M END
> <ID> (184)
233
> <NAME> (184)
2,4ﾴ,5-PCB
> <SOL> (184)
-6.25
> <SOL_classification> (184)
(A) low
> <smiles> (184)
c1cc(Cl)ccc1c2c(Cl)ccc(Cl)c2
$$$$
2,4,6-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 7 1 0
14 15 1 0
M END
> <ID> (185)
234
> <NAME> (185)
2,4,6-PCB
> <SOL> (185)
-6.14
> <SOL_classification> (185)
(A) low
> <smiles> (185)
c1ccccc1c2c(Cl)cc(Cl)cc2Cl
$$$$
2,3ﾴ,5-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 8 1 0
M END
> <ID> (186)
235
> <NAME> (186)
2,3ﾴ,5-PCB
> <SOL> (186)
-6.01
> <SOL_classification> (186)
(A) low
> <smiles> (186)
c1ccc(Cl)cc1c2c(Cl)ccc(Cl)c2
$$$$
2,3,4ﾴ-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 8 1 0
M END
> <ID> (187)
237
> <NAME> (187)
2,3,4ﾴ-PCB
> <SOL> (187)
-6.26
> <SOL_classification> (187)
(A) low
> <smiles> (187)
c1cc(Cl)ccc1c2c(Cl)c(Cl)ccc2
$$$$
2,4,4ﾴ-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 8 1 0
M END
> <ID> (188)
238
> <NAME> (188)
2,4,4ﾴ-PCB
> <SOL> (188)
-6.21
> <SOL_classification> (188)
(A) low
> <smiles> (188)
c1cc(Cl)ccc1c2c(Cl)cc(Cl)cc2
$$$$
2,3,6-PCB
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 7 1 0
14 15 1 0
M END
> <ID> (189)
239
> <NAME> (189)
2,3,6-PCB
> <SOL> (189)
-6.29
> <SOL_classification> (189)
(A) low
> <smiles> (189)
c1ccccc1c2c(Cl)c(Cl)ccc2Cl
$$$$
2,2ﾴ,3,3ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
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10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
16 9 1 0
M END
> <ID> (190)
240
> <NAME> (190)
2,2ﾴ,3,3ﾴ-PCB
> <SOL> (190)
-7.28
> <SOL_classification> (190)
(A) low
> <smiles> (190)
c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)ccc2
$$$$
2,3ﾴ,4,4ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 9 1 0
M END
> <ID> (191)
242
> <NAME> (191)
2,3ﾴ,4,4ﾴ-PCB
> <SOL> (191)
-7.8
> <SOL_classification> (191)
(A) low
> <smiles> (191)
c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)cc2
$$$$
2,2ﾴ,3,5ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 9 1 0
M END
> <ID> (192)
243
> <NAME> (192)
2,2ﾴ,3,5ﾴ-PCB
> <SOL> (192)
-6.47
> <SOL_classification> (192)
(A) low
> <smiles> (192)
c1ccc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2
$$$$
2,2ﾴ,4,5ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 9 1 0
M END
> <ID> (193)
244
> <NAME> (193)
2,2ﾴ,4,5ﾴ-PCB
> <SOL> (193)
-6.57
> <SOL_classification> (193)
(A) low
> <smiles> (193)
c1cc(Cl)cc(Cl)c1c2c(Cl)ccc(Cl)c2
$$$$
2,2ﾴ,5,5ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 9 1 0
M END
> <ID> (194)
245
> <NAME> (194)
2,2ﾴ,5,5ﾴ-PCB
> <SOL> (194)
-7
> <SOL_classification> (194)
(A) low
> <smiles> (194)
c1c(Cl)ccc(Cl)c1c2c(Cl)ccc(Cl)c2
$$$$
2,2ﾴ,6,6ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 2 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 9 1 0
15 16 1 0
M END
> <ID> (195)
247
> <NAME> (195)
2,2ﾴ,6,6ﾴ-PCB
> <SOL> (195)
-7.39
> <SOL_classification> (195)
(A) low
> <smiles> (195)
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
$$$$
2,3ﾴ,4ﾴ,5-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 9 1 0
M END
> <ID> (196)
248
> <NAME> (196)
2,3ﾴ,4ﾴ,5-PCB
> <SOL> (196)
-7.25
> <SOL_classification> (196)
(A) low
> <smiles> (196)
c1cc(Cl)c(Cl)cc1c2c(Cl)ccc(Cl)c2
$$$$
2,2ﾴ,4,4ﾴ-PCB
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 9 1 0
M END
> <ID> (197)
249
> <NAME> (197)
2,2ﾴ,4,4ﾴ-PCB
> <SOL> (197)
-6.51
> <SOL_classification> (197)
(A) low
> <smiles> (197)
c1cc(Cl)cc(Cl)c1c2c(Cl)cc(Cl)cc2
$$$$
2,2ﾴ,3,3ﾴ,4-PCB
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 9 1 0
M END
> <ID> (198)
250
> <NAME> (198)
2,2ﾴ,3,3ﾴ,4-PCB
> <SOL> (198)
-7.05
> <SOL_classification> (198)
(A) low
> <smiles> (198)
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2
$$$$
2,2,4,6,6ﾴ-PCB
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 2 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 9 1 0
16 17 1 0
M END
> <ID> (199)
252
> <NAME> (199)
2,2,4,6,6ﾴ-PCB
> <SOL> (199)
-7.32
> <SOL_classification> (199)
(A) low
> <smiles> (199)
Clc1cccc(Cl)c1c2c(Cl)cc(Cl)cc2Cl
$$$$
2,3ﾴ,4,4ﾴ,5-PCB
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 9 1 0
M END
> <ID> (200)
253
> <NAME> (200)
2,3ﾴ,4,4ﾴ,5-PCB
> <SOL> (200)
-7.39
> <SOL_classification> (200)
(A) low
> <smiles> (200)
c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,4,5-PCB
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 1 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 11 1 0
M END
> <ID> (201)
254
> <NAME> (201)
2,2ﾴ,3,4,5-PCB
> <SOL> (201)
-7.21
> <SOL_classification> (201)
(A) low
> <smiles> (201)
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2
$$$$
2,2ﾴ,3,4,6-PCB
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 2 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 11 1 0
M END
> <ID> (202)
255
> <NAME> (202)
2,2ﾴ,3,4,6-PCB
> <SOL> (202)
-7.43
> <SOL_classification> (202)
(A) low
> <smiles> (202)
Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2
$$$$
2,2ﾴ,4,4ﾴ5,5ﾴ-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (203)
257
> <NAME> (203)
2,2ﾴ,4,4ﾴ5,5ﾴ-PCB
> <SOL> (203)
-8.56
> <SOL_classification> (203)
(A) low
> <smiles> (203)
c1c(Cl)c(Cl)cc(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,3ﾴ,6,6ﾴ-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (204)
258
> <NAME> (204)
2,2ﾴ,3,3ﾴ,6,6ﾴ-PCB
> <SOL> (204)
-8.65
> <SOL_classification> (204)
(A) low
> <smiles> (204)
Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)ccc2Cl
$$$$
2,2ﾴ,3,3ﾴ,5ﾴ,6-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (205)
259
> <NAME> (205)
2,2ﾴ,3,3ﾴ,5ﾴ,6-PCB
> <SOL> (205)
-8.6
> <SOL_classification> (205)
(A) low
> <smiles> (205)
Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)cc(Cl)c2
$$$$
2,2ﾴ,3,4,4ﾴ,5ﾴ-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (206)
260
> <NAME> (206)
2,2ﾴ,3,4,4ﾴ,5ﾴ-PCB
> <SOL> (206)
-8.32
> <SOL_classification> (206)
(A) low
> <smiles> (206)
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,5,5ﾴ,6-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (207)
262
> <NAME> (207)
2,2ﾴ,3,5,5ﾴ,6-PCB
> <SOL> (207)
-7.42
> <SOL_classification> (207)
(A) low
> <smiles> (207)
Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2
$$$$
2,2ﾴ,4,4ﾴ,6,6ﾴ-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (208)
263
> <NAME> (208)
2,2ﾴ,4,4ﾴ,6,6ﾴ-PCB
> <SOL> (208)
-8.71
> <SOL_classification> (208)
(A) low
> <smiles> (208)
Clc1c(Cl)cc(Cl)cc1c2c(Cl)cc(Cl)cc2Cl
$$$$
2,3,3ﾴ,4,4ﾴ,5-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (209)
264
> <NAME> (209)
2,3,3ﾴ,4,4ﾴ,5-PCB
> <SOL> (209)
-7.82
> <SOL_classification> (209)
(A) low
> <smiles> (209)
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
$$$$
2,3,3ﾴ,4,4ﾴ6-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (210)
265
> <NAME> (210)
2,3,3ﾴ,4,4ﾴ6-PCB
> <SOL> (210)
-7.66
> <SOL_classification> (210)
(A) low
> <smiles> (210)
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2Cl
$$$$
2,2ﾴ,3,3ﾴ,4,5-PCB
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
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0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (211)
267
> <NAME> (211)
2,2ﾴ,3,3ﾴ,4,5-PCB
> <SOL> (211)
-8.42
> <SOL_classification> (211)
(A) low
> <smiles> (211)
c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
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1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (212)
268
> <NAME> (212)
2,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB
> <SOL> (212)
-7.92
> <SOL_classification> (212)
(A) low
> <smiles> (212)
Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 10 1 0
18 19 1 0
M END
> <ID> (213)
269
> <NAME> (213)
2,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB
> <SOL> (213)
-8.3
> <SOL_classification> (213)
(A) low
> <smiles> (213)
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2Cl
$$$$
2,2ﾴ,3,4,5,5ﾴ,6-PCB
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 9 1 0
18 19 1 0
M END
> <ID> (214)
270
> <NAME> (214)
2,2ﾴ,3,4,5,5ﾴ,6-PCB
> <SOL> (214)
-8.94
> <SOL_classification> (214)
(A) low
> <smiles> (214)
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 1 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 2 0
20 11 1 0
M END
> <ID> (215)
272
> <NAME> (215)
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB
> <SOL> (215)
-9.16
> <SOL_classification> (215)
(A) low
> <smiles> (215)
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 1 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 2 0
20 11 1 0
20 21 1 0
M END
> <ID> (216)
273
> <NAME> (216)
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB
> <SOL> (216)
-10.26
> <SOL_classification> (216)
(A) low
> <smiles> (216)
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
$$$$
2,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 2 0
11 2 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 1 0
18 20 2 0
20 12 1 0
20 21 1 0
M END
> <ID> (217)
274
> <NAME> (217)
2,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB
> <SOL> (217)
-10.41
> <SOL_classification> (217)
(A) low
> <smiles> (217)
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl
$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 2 0
11 2 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 2 0
21 12 1 0
21 22 1 0
M END
> <ID> (218)
275
> <NAME> (218)
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB
> <SOL> (218)
-11.62
> <SOL_classification> (218)
(A) low
> <smiles> (218)
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
$$$$
p,pﾴ-DDE
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <ID> (219)
277
> <NAME> (219)
p,pﾴ-DDE
> <SOL> (219)
-6.9
> <SOL_classification> (219)
(A) low
> <smiles> (219)
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
$$$$
2-chloronaphthalene
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
1 10 1 0
10 9 2 0
1 11 2 0
11 5 1 0
M END
> <ID> (220)
278
> <NAME> (220)
2-chloronaphthalene
> <SOL> (220)
-4.14
> <SOL_classification> (220)
(A) low
> <smiles> (220)
c(c(ccc1Cl)ccc2)(c2)c1
$$$$
1-chloronaphthalene
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
M END
> <ID> (221)
279
> <NAME> (221)
1-chloronaphthalene
> <SOL> (221)
-3.93
> <SOL_classification> (221)
(A) low
> <smiles> (221)
c1ccc2ccccc2c1Cl
$$$$
1-bromonapthtalene
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
M END
> <ID> (222)
280
> <NAME> (222)
1-bromonapthtalene
> <SOL> (222)
-4.35
> <SOL_classification> (222)
(A) low
> <smiles> (222)
c1ccc2ccccc2c1Br
$$$$
1-butanol
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (223)
282
> <NAME> (223)
1-butanol
> <SOL> (223)
0
> <SOL_classification> (223)
(C) high
> <smiles> (223)
CCCCO
$$$$
2-butanol
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
M END
> <ID> (224)
283
> <NAME> (224)
2-butanol
> <SOL> (224)
0.43
> <SOL_classification> (224)
(C) high
> <smiles> (224)
CCC(O)C
$$$$
2-methylpropanol
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
M END
> <ID> (225)
284
> <NAME> (225)
2-methylpropanol
> <SOL> (225)
0.04
> <SOL_classification> (225)
(C) high
> <smiles> (225)
OCC(C)C
$$$$
1-pentanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (226)
285
> <NAME> (226)
1-pentanol
> <SOL> (226)
-0.6
> <SOL_classification> (226)
(C) high
> <smiles> (226)
CCCCCO
$$$$
3-pentanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (227)
287
> <NAME> (227)
3-pentanol
> <SOL> (227)
-0.24
> <SOL_classification> (227)
(C) high
> <smiles> (227)
CCC(O)CC
$$$$
2-ethyl-2-propanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
2 6 1 0
M END
> <ID> (228)
288
> <NAME> (228)
2-ethyl-2-propanol
> <SOL> (228)
0.08
> <SOL_classification> (228)
(C) high
> <smiles> (228)
CC(O)(CC)C
$$$$
2-methyl-1-butanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (229)
289
> <NAME> (229)
2-methyl-1-butanol
> <SOL> (229)
-0.47
> <SOL_classification> (229)
(C) high
> <smiles> (229)
CCC(C)CO
$$$$
isopentanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID> (230)
290
> <NAME> (230)
isopentanol
> <SOL> (230)
-0.52
> <SOL_classification> (230)
(C) high
> <smiles> (230)
OCCC(C)C
$$$$
3-methyl-2-butanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
2 6 1 0
M END
> <ID> (231)
292
> <NAME> (231)
3-methyl-2-butanol
> <SOL> (231)
-0.2
> <SOL_classification> (231)
(C) high
> <smiles> (231)
OC(C(C)C)C
$$$$
1-hexanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (232)
293
> <NAME> (232)
1-hexanol
> <SOL> (232)
-1.24
> <SOL_classification> (232)
(B) medium
> <smiles> (232)
CCCCCCO
$$$$
3-hexanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (233)
294
> <NAME> (233)
3-hexanol
> <SOL> (233)
-0.8
> <SOL_classification> (233)
(C) high
> <smiles> (233)
CCC(O)CCC
$$$$
2-hexanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (234)
295
> <NAME> (234)
2-hexanol
> <SOL> (234)
-0.89
> <SOL_classification> (234)
(C) high
> <smiles> (234)
CC(O)CCCC
$$$$
2-methyl-3-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (235)
297
> <NAME> (235)
2-methyl-3-pentanol
> <SOL> (235)
-0.7
> <SOL_classification> (235)
(C) high
> <smiles> (235)
CCC(O)C(C)C
$$$$
4-methyl-2-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
2 7 1 0
M END
> <ID> (236)
298
> <NAME> (236)
4-methyl-2-pentanol
> <SOL> (236)
-0.8
> <SOL_classification> (236)
(C) high
> <smiles> (236)
OC(CC(C)C)C
$$$$
2-methyl-2-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
2 7 1 0
M END
> <ID> (237)
299
> <NAME> (237)
2-methyl-2-pentanol
> <SOL> (237)
-0.49
> <SOL_classification> (237)
(C) high
> <smiles> (237)
OC(CCC)(C)C
$$$$
2-methyl-1-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
3 7 1 0
M END
> <ID> (238)
300
> <NAME> (238)
2-methyl-1-pentanol
> <SOL> (238)
-1.11
> <SOL_classification> (238)
(B) medium
> <smiles> (238)
OCC(CCC)C
$$$$
2,2-dimethyl-1-butanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
M END
> <ID> (239)
302
> <NAME> (239)
2,2-dimethyl-1-butanol
> <SOL> (239)
-1.04
> <SOL_classification> (239)
(B) medium
> <smiles> (239)
CCC(C)(C)CO
$$$$
3,3-dimethyl-1-butanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
M END
> <ID> (240)
303
> <NAME> (240)
3,3-dimethyl-1-butanol
> <SOL> (240)
-0.5
> <SOL_classification> (240)
(C) high
> <smiles> (240)
OCCC(C)(C)C
$$$$
2-ethyl-1-butanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
M END
> <ID> (241)
304
> <NAME> (241)
2-ethyl-1-butanol
> <SOL> (241)
-1.17
> <SOL_classification> (241)
(B) medium
> <smiles> (241)
OCC(CC)CC
$$$$
3-methyl-2-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
M END
> <ID> (242)
305
> <NAME> (242)
3-methyl-2-pentanol
> <SOL> (242)
-0.72
> <SOL_classification> (242)
(C) high
> <smiles> (242)
CC(O)C(C)CC
$$$$
3-methyl-3-pentanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
2 7 1 0
M END
> <ID> (243)
307
> <NAME> (243)
3-methyl-3-pentanol
> <SOL> (243)
-0.38
> <SOL_classification> (243)
(C) high
> <smiles> (243)
OC(CC)(CC)C
$$$$
2,3-dimethyl-2-butanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (244)
308
> <NAME> (244)
2,3-dimethyl-2-butanol
> <SOL> (244)
-0.41
> <SOL_classification> (244)
(C) high
> <smiles> (244)
CC(O)(C)C(C)C
$$$$
cyclohexanol
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
M END
> <ID> (245)
309
> <NAME> (245)
cyclohexanol
> <SOL> (245)
-0.44
> <SOL_classification> (245)
(C) high
> <smiles> (245)
C1CCCCC1O
$$$$
1-heptanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (246)
310
> <NAME> (246)
1-heptanol
> <SOL> (246)
-1.81
> <SOL_classification> (246)
(B) medium
> <smiles> (246)
OCCCCCCC
$$$$
3-heptanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
M END
> <ID> (247)
312
> <NAME> (247)
3-heptanol
> <SOL> (247)
-1.47
> <SOL_classification> (247)
(B) medium
> <smiles> (247)
CCCCC(O)CC
$$$$
4-heptanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (248)
313
> <NAME> (248)
4-heptanol
> <SOL> (248)
-1.4
> <SOL_classification> (248)
(B) medium
> <smiles> (248)
CCCC(O)CCC
$$$$
2,4-dimethyl-2-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
M END
> <ID> (249)
314
> <NAME> (249)
2,4-dimethyl-2-pentanol
> <SOL> (249)
-0.92
> <SOL_classification> (249)
(C) high
> <smiles> (249)
CC(O)(C)CC(C)C
$$$$
2,2-dimethyl-1-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (250)
315
> <NAME> (250)
2,2-dimethyl-1-pentanol
> <SOL> (250)
-1.52
> <SOL_classification> (250)
(B) medium
> <smiles> (250)
OCC(C)(C)CCC
$$$$
4,4-dimethyl-1-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
M END
> <ID> (251)
317
> <NAME> (251)
4,4-dimethyl-1-pentanol
> <SOL> (251)
-1.55
> <SOL_classification> (251)
(B) medium
> <smiles> (251)
OCCCC(C)(C)C
$$$$
5-methyl-2-hexanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
M END
> <ID> (252)
318
> <NAME> (252)
5-methyl-2-hexanol
> <SOL> (252)
-1.38
> <SOL_classification> (252)
(B) medium
> <smiles> (252)
CC(O)CCC(C)C
$$$$
2-methyl-2-hexanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
M END
> <ID> (253)
319
> <NAME> (253)
2-methyl-2-hexanol
> <SOL> (253)
-1.08
> <SOL_classification> (253)
(B) medium
> <smiles> (253)
CCCCC(O)(C)C
$$$$
2,2-dimethyl-3-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
M END
> <ID> (254)
320
> <NAME> (254)
2,2-dimethyl-3-pentanol
> <SOL> (254)
-1.15
> <SOL_classification> (254)
(B) medium
> <smiles> (254)
CC(C)(C)C(O)CC
$$$$
3-methyl-3-hexanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (255)
322
> <NAME> (255)
3-methyl-3-hexanol
> <SOL> (255)
-1
> <SOL_classification> (255)
(B) medium
> <smiles> (255)
CCC(O)(C)CCC
$$$$
2,3-dimethyl-2-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
M END
> <ID> (256)
323
> <NAME> (256)
2,3-dimethyl-2-pentanol
> <SOL> (256)
-0.89
> <SOL_classification> (256)
(C) high
> <smiles> (256)
CC(O)(C)C(C)CC
$$$$
2,3-dimethyl-3-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
M END
> <ID> (257)
324
> <NAME> (257)
2,3-dimethyl-3-pentanol
> <SOL> (257)
-0.85
> <SOL_classification> (257)
(C) high
> <smiles> (257)
CC(C)C(C)(O)CC
$$$$
3-ethyl-3-pentanol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
2 7 1 0
7 8 1 0
M END
> <ID> (258)
325
> <NAME> (258)
3-ethyl-3-pentanol
> <SOL> (258)
-0.85
> <SOL_classification> (258)
(C) high
> <smiles> (258)
OC(CC)(CC)CC
$$$$
1-octanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (259)
327
> <NAME> (259)
1-octanol
> <SOL> (259)
-2.39
> <SOL_classification> (259)
(B) medium
> <smiles> (259)
OCCCCCCCC
$$$$
2-octanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
M END
> <ID> (260)
328
> <NAME> (260)
2-octanol
> <SOL> (260)
-2.09
> <SOL_classification> (260)
(B) medium
> <smiles> (260)
OC(CCCCCC)C
$$$$
2-ethyl-1-hexanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
M END
> <ID> (261)
329
> <NAME> (261)
2-ethyl-1-hexanol
> <SOL> (261)
-2.11
> <SOL_classification> (261)
(B) medium
> <smiles> (261)
OCC(CCCC)CC
$$$$
3-methyl-2-heptanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
M END
> <ID> (262)
330
> <NAME> (262)
3-methyl-2-heptanol
> <SOL> (262)
-1.72
> <SOL_classification> (262)
(B) medium
> <smiles> (262)
CCCCC(C)C(C)O
$$$$
2,2,3-trimethyl-3-pentanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
M END
> <ID> (263)
332
> <NAME> (263)
2,2,3-trimethyl-3-pentanol
> <SOL> (263)
-1.27
> <SOL_classification> (263)
(B) medium
> <smiles> (263)
CC(C)(C)C(O)(C)CC
$$$$
2-methyl-2-heptanol
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (264)
333
> <NAME> (264)
2-methyl-2-heptanol
> <SOL> (264)
-1.72
> <SOL_classification> (264)
(B) medium
> <smiles> (264)
CC(O)(C)CCCCC
$$$$
2-phenylethanol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (265)
334
> <NAME> (265)
2-phenylethanol
> <SOL> (265)
-0.74
> <SOL_classification> (265)
(C) high
> <smiles> (265)
c1ccccc1CCO
$$$$
benzhydrol
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
9 14 1 0
14 13 2 0
M END
> <ID> (266)
335
> <NAME> (266)
benzhydrol
> <SOL> (266)
-2.55
> <SOL_classification> (266)
(B) medium
> <smiles> (266)
OC(c(cccc1)c1)c(cccc2)c2
$$$$
dodecanol
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (267)
337
> <NAME> (267)
dodecanol
> <SOL> (267)
-4.67
> <SOL_classification> (267)
(A) low
> <smiles> (267)
OCCCCCCCCCCCC
$$$$
3-phenylpropanol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID> (268)
338
> <NAME> (268)
3-phenylpropanol
> <SOL> (268)
-1.38
> <SOL_classification> (268)
(B) medium
> <smiles> (268)
OCCCc(cccc1)c1
$$$$
2-phenoxyethanol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID> (269)
339
> <NAME> (269)
2-phenoxyethanol
> <SOL> (269)
-0.71
> <SOL_classification> (269)
(C) high
> <smiles> (269)
OCCOc(cccc1)c1
$$$$
1-nonanol
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (270)
340
> <NAME> (270)
1-nonanol
> <SOL> (270)
-3.01
> <SOL_classification> (270)
(A) low
> <smiles> (270)
OCCCCCCCCC
$$$$
4-methylcyclohexanol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
2 8 1 0
8 6 1 0
M END
> <ID> (271)
342
> <NAME> (271)
4-methylcyclohexanol
> <SOL> (271)
-0.88
> <SOL_classification> (271)
(C) high
> <smiles> (271)
OC(CCC(C1)C)C1
$$$$
2,6-dichlorobenzyl_alcohol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
4 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 1 1 0
M END
> <ID> (272)
343
> <NAME> (272)
2,6-dichlorobenzyl_alcohol
> <SOL> (272)
-2.1
> <SOL_classification> (272)
(B) medium
> <smiles> (272)
c1c(Cl)c(CO)c(Cl)cc1
$$$$
phenol
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 6 2 0
M END
> <ID> (273)
344
> <NAME> (273)
phenol
> <SOL> (273)
0
> <SOL_classification> (273)
(C) high
> <smiles> (273)
Oc(cccc1)c1
$$$$
1,3-benzenediol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (274)
345
> <NAME> (274)
1,3-benzenediol
> <SOL> (274)
0.81
> <SOL_classification> (274)
(C) high
> <smiles> (274)
Oc(cccc1O)c1
$$$$
1,4-benzenediol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (275)
347
> <NAME> (275)
1,4-benzenediol
> <SOL> (275)
-0.17
> <SOL_classification> (275)
(C) high
> <smiles> (275)
c1cc(O)ccc1O
$$$$
o-cresol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (276)
348
> <NAME> (276)
o-cresol
> <SOL> (276)
-0.62
> <SOL_classification> (276)
(C) high
> <smiles> (276)
Oc(c(ccc1)C)c1
$$$$
phenylmethanol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (277)
349
> <NAME> (277)
phenylmethanol
> <SOL> (277)
-0.4
> <SOL_classification> (277)
(C) high
> <smiles> (277)
c1ccccc1CO
$$$$
p-cresol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (278)
350
> <NAME> (278)
p-cresol
> <SOL> (278)
-0.7
> <SOL_classification> (278)
(C) high
> <smiles> (278)
c1cc(C)ccc1O
$$$$
salicyl_alcohol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
3 9 1 0
9 8 2 0
M END
> <ID> (279)
352
> <NAME> (279)
salicyl_alcohol
> <SOL> (279)
-0.29
> <SOL_classification> (279)
(C) high
> <smiles> (279)
OCc(c(O)ccc1)c1
$$$$
1-phenylethanol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
2 9 1 0
M END
> <ID> (280)
353
> <NAME> (280)
1-phenylethanol
> <SOL> (280)
-0.92
> <SOL_classification> (280)
(C) high
> <smiles> (280)
OC(c1ccccc1)C
$$$$
2,4-dimethylphenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (281)
354
> <NAME> (281)
2,4-dimethylphenol
> <SOL> (281)
-1.19
> <SOL_classification> (281)
(B) medium
> <smiles> (281)
c1cc(C)cc(C)c1O
$$$$
3,5-dimethylphenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (282)
355
> <NAME> (282)
3,5-dimethylphenol
> <SOL> (282)
-1.4
> <SOL_classification> (282)
(B) medium
> <smiles> (282)
c1c(C)cc(C)cc1O
$$$$
p-t-butylphenol
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
2 11 1 0
11 6 2 0
M END
> <ID> (283)
357
> <NAME> (283)
p-t-butylphenol
> <SOL> (283)
-2.41
> <SOL_classification> (283)
(B) medium
> <smiles> (283)
Oc(ccc(c1)C(C)(C)C)c1
$$$$
p-phenylphenol
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
5 12 1 0
2 13 1 0
13 12 2 0
M END
> <ID> (284)
358
> <NAME> (284)
p-phenylphenol
> <SOL> (284)
-3.48
> <SOL_classification> (284)
(A) low
> <smiles> (284)
Oc(ccc(c(cccc1)c1)c2)c2
$$$$
diphenylolpropane
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 7.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
8 14 1 0
14 13 2 0
7 15 1 0
7 16 1 0
2 17 1 0
17 6 2 0
M END
> <ID> (285)
359
> <NAME> (285)
diphenylolpropane
> <SOL> (285)
-2.82
> <SOL_classification> (285)
(B) medium
> <smiles> (285)
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1
$$$$
1-naphthol
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
4 8 2 0
8 9 1 0
3 10 1 0
10 7 2 0
2 11 1 0
11 9 2 0
M END
> <ID> (286)
360
> <NAME> (286)
1-naphthol
> <SOL> (286)
-2.22
> <SOL_classification> (286)
(B) medium
> <smiles> (286)
Oc(c(c(ccc1)cc2)c1)c2
$$$$
naphthalene-1,5-diol
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
4 9 2 0
9 10 1 0
3 11 1 0
11 8 2 0
2 12 1 0
12 10 2 0
M END
> <ID> (287)
362
> <NAME> (287)
naphthalene-1,5-diol
> <SOL> (287)
-2.92
> <SOL_classification> (287)
(B) medium
> <smiles> (287)
Oc(c(c(c(O)cc1)cc2)c1)c2
$$$$
o-ethylphenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
7 8 1 0
2 9 1 0
9 6 2 0
M END
> <ID> (288)
363
> <NAME> (288)
o-ethylphenol
> <SOL> (288)
-1.36
> <SOL_classification> (288)
(B) medium
> <smiles> (288)
Oc(c(ccc1)CC)c1
$$$$
2-phenylphenol
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
3 10 1 0
10 11 2 0
11 12 1 0
2 13 1 0
13 12 2 0
M END
> <ID> (289)
364
> <NAME> (289)
2-phenylphenol
> <SOL> (289)
-2.39
> <SOL_classification> (289)
(B) medium
> <smiles> (289)
Oc(c(c(cccc1)c1)ccc2)c2
$$$$
propanal
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
M END
> <ID> (290)
365
> <NAME> (290)
propanal
> <SOL> (290)
0.58
> <SOL_classification> (290)
(C) high
> <smiles> (290)
CCC=O
$$$$
pentanal
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
M END
> <ID> (291)
367
> <NAME> (291)
pentanal
> <SOL> (291)
-0.85
> <SOL_classification> (291)
(C) high
> <smiles> (291)
CCCCC=O
$$$$
hexanal
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (292)
368
> <NAME> (292)
hexanal
> <SOL> (292)
-1.3
> <SOL_classification> (292)
(B) medium
> <smiles> (292)
O=CCCCCC
$$$$
heptanal
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (293)
369
> <NAME> (293)
heptanal
> <SOL> (293)
-1.7
> <SOL_classification> (293)
(B) medium
> <smiles> (293)
O=CCCCCCC
$$$$
octanal
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (294)
370
> <NAME> (294)
octanal
> <SOL> (294)
-2.36
> <SOL_classification> (294)
(B) medium
> <smiles> (294)
O=CCCCCCCC
$$$$
acrolein
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
M END
> <ID> (295)
372
> <NAME> (295)
acrolein
> <SOL> (295)
0.57
> <SOL_classification> (295)
(C) high
> <smiles> (295)
O=CC=C
$$$$
2-butenal
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
M END
> <ID> (296)
373
> <NAME> (296)
2-butenal
> <SOL> (296)
0.32
> <SOL_classification> (296)
(C) high
> <smiles> (296)
O=CC=CC
$$$$
benzaldehyde
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
M END
> <ID> (297)
374
> <NAME> (297)
benzaldehyde
> <SOL> (297)
-1.19
> <SOL_classification> (297)
(B) medium
> <smiles> (297)
O=Cc(cccc1)c1
$$$$
piperonal
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-3.6251 2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
6 10 1 0
10 9 1 0
3 11 1 0
11 10 2 0
M END
> <ID> (298)
375
> <NAME> (298)
piperonal
> <SOL> (298)
-1.63
> <SOL_classification> (298)
(B) medium
> <smiles> (298)
O=Cc(ccc(OCO1)c12)c2
$$$$
2-butanone
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
M END
> <ID> (299)
377
> <NAME> (299)
2-butanone
> <SOL> (299)
0.52
> <SOL_classification> (299)
(C) high
> <smiles> (299)
O=C(CC)C
$$$$
2-pentanone
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
M END
> <ID> (300)
378
> <NAME> (300)
2-pentanone
> <SOL> (300)
-0.19
> <SOL_classification> (300)
(C) high
> <smiles> (300)
O=C(CCC)C
$$$$
2-hexanone
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
M END
> <ID> (301)
379
> <NAME> (301)
2-hexanone
> <SOL> (301)
-0.8
> <SOL_classification> (301)
(C) high
> <smiles> (301)
O=C(CCCC)C
$$$$
4-methyl-2-pentanone
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
2 7 1 0
M END
> <ID> (302)
380
> <NAME> (302)
4-methyl-2-pentanone
> <SOL> (302)
-1.42
> <SOL_classification> (302)
(B) medium
> <smiles> (302)
O=C(CC(C)C)C
$$$$
2-heptanone
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
M END
> <ID> (303)
382
> <NAME> (303)
2-heptanone
> <SOL> (303)
-1.42
> <SOL_classification> (303)
(B) medium
> <smiles> (303)
O=C(CCCCC)C
$$$$
4-heptanone
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (304)
383
> <NAME> (304)
4-heptanone
> <SOL> (304)
-1.3
> <SOL_classification> (304)
(B) medium
> <smiles> (304)
O=C(CCC)CCC
$$$$
2-octanone
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
M END
> <ID> (305)
384
> <NAME> (305)
2-octanone
> <SOL> (305)
-2.05
> <SOL_classification> (305)
(B) medium
> <smiles> (305)
O=C(CCCCCC)C
$$$$
5-nonanone
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (306)
385
> <NAME> (306)
5-nonanone
> <SOL> (306)
-2.59
> <SOL_classification> (306)
(B) medium
> <smiles> (306)
O=C(CCCC)CCCC
$$$$
1-hexen-3-one
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
2 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (307)
387
> <NAME> (307)
1-hexen-3-one
> <SOL> (307)
-0.83
> <SOL_classification> (307)
(C) high
> <smiles> (307)
O=C(C=C)CCC
$$$$
isophorone
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
4 9 1 0
2 10 1 0
10 6 1 0
M END
> <ID> (308)
388
> <NAME> (308)
isophorone
> <SOL> (308)
-1.06
> <SOL_classification> (308)
(B) medium
> <smiles> (308)
O=C(C=C(CC1(C)C)C)C1
$$$$
5-methyl-2-hexanone
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
2 8 1 0
M END
> <ID> (309)
389
> <NAME> (309)
5-methyl-2-hexanone
> <SOL> (309)
-1.33
> <SOL_classification> (309)
(B) medium
> <smiles> (309)
O=C(CCC(C)C)C
$$$$
propiophenone
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 1 0
M END
> <ID> (310)
390
> <NAME> (310)
propiophenone
> <SOL> (310)
-1.83
> <SOL_classification> (310)
(B) medium
> <smiles> (310)
O=C(c(cccc1)c1)CC
$$$$
2,4-pentanedione
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
M END
> <ID> (311)
392
> <NAME> (311)
2,4-pentanedione
> <SOL> (311)
0.22
> <SOL_classification> (311)
(C) high
> <smiles> (311)
CC(=O)CC(=O)C
$$$$
2-decanone
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
2 11 1 0
M END
> <ID> (312)
393
> <NAME> (312)
2-decanone
> <SOL> (312)
-3.31
> <SOL_classification> (312)
(A) low
> <smiles> (312)
O=C(CCCCCCCC)C
$$$$
progesterone
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
11 12 2 0
11 13 1 0
9 14 1 0
8 15 1 0
15 13 1 0
8 16 1 0
7 17 1 0
6 18 1 0
18 14 1 0
5 19 1 0
4 20 1 0
20 17 1 0
4 21 1 0
3 22 1 0
22 19 1 0
2 23 1 0
M END
> <ID> (313)
394
> <NAME> (313)
progesterone
> <SOL> (313)
-4.43
> <SOL_classification> (313)
(A) low
> <smiles> (313)
O=C(C(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)C
$$$$
acetophenone
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
M END
> <ID> (314)
395
> <NAME> (314)
acetophenone
> <SOL> (314)
-1.28
> <SOL_classification> (314)
(B) medium
> <smiles> (314)
O=C(c(cccc1)c1)C
$$$$
anthraquinone
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 12 1 0
12 13 2 0
13 14 1 0
3 15 1 0
15 14 2 0
2 16 1 0
16 7 2 0
16 11 1 0
M END
> <ID> (315)
397
> <NAME> (315)
anthraquinone
> <SOL> (315)
-5.19
> <SOL_classification> (315)
(A) low
> <smiles> (315)
O=C(c(c(C(=O)c1cccc2)ccc3)c3)c12
$$$$
acetic_acid
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
M END
> <ID> (316)
398
> <NAME> (316)
acetic_acid
> <SOL> (316)
1.22
> <SOL_classification> (316)
(C) high
> <smiles> (316)
CC(=O)O
$$$$
oxalic_acid
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
4 6 1 0
M END
> <ID> (317)
399
> <NAME> (317)
oxalic_acid
> <SOL> (317)
0.38
> <SOL_classification> (317)
(C) high
> <smiles> (317)
OC(=O)C(=O)O
$$$$
butyric_acid
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
M END
> <ID> (318)
400
> <NAME> (318)
butyric_acid
> <SOL> (318)
-0.19
> <SOL_classification> (318)
(C) high
> <smiles> (318)
CCCC(=O)O
$$$$
glutaric_acid
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
M END
> <ID> (319)
402
> <NAME> (319)
glutaric_acid
> <SOL> (319)
1
> <SOL_classification> (319)
(C) high
> <smiles> (319)
O=C(O)CCCC(=O)O
$$$$
caproic_acid
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (320)
403
> <NAME> (320)
caproic_acid
> <SOL> (320)
-1.06
> <SOL_classification> (320)
(B) medium
> <smiles> (320)
O=C(O)CCCCC
$$$$
adipic_acid
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (321)
404
> <NAME> (321)
adipic_acid
> <SOL> (321)
-0.82
> <SOL_classification> (321)
(C) high
> <smiles> (321)
O=C(O)CCCCC(=O)O
$$$$
caprylic_acid
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (322)
405
> <NAME> (322)
caprylic_acid
> <SOL> (322)
-2.3
> <SOL_classification> (322)
(B) medium
> <smiles> (322)
O=C(O)CCCCCCC
$$$$
vulvic_acid
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (323)
407
> <NAME> (323)
vulvic_acid
> <SOL> (323)
-4.62
> <SOL_classification> (323)
(A) low
> <smiles> (323)
O=C(O)CCCCCCCCCCC
$$$$
methacrylic_acid
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
M END
> <ID> (324)
408
> <NAME> (324)
methacrylic_acid
> <SOL> (324)
0.01
> <SOL_classification> (324)
(C) high
> <smiles> (324)
O=C(O)C(=C)C
$$$$
sorbic_acid
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 3
7 8 1 0
M END
> <ID> (325)
409
> <NAME> (325)
sorbic_acid
> <SOL> (325)
-1.77
> <SOL_classification> (325)
(B) medium
> <smiles> (325)
O=C(O)C=CC=CC
$$$$
benzoic_acid
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID> (326)
410
> <NAME> (326)
benzoic_acid
> <SOL> (326)
-1.55
> <SOL_classification> (326)
(B) medium
> <smiles> (326)
O=C(O)c(cccc1)c1
$$$$
p-toluic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (327)
412
> <NAME> (327)
p-toluic_acid
> <SOL> (327)
-2.6
> <SOL_classification> (327)
(B) medium
> <smiles> (327)
c1cc(C)ccc1C(=O)O
$$$$
o-toluic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (328)
413
> <NAME> (328)
o-toluic_acid
> <SOL> (328)
-2.06
> <SOL_classification> (328)
(B) medium
> <smiles> (328)
c1cccc(C)c1C(=O)O
$$$$
phenylacetic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID> (329)
414
> <NAME> (329)
phenylacetic_acid
> <SOL> (329)
-0.89
> <SOL_classification> (329)
(C) high
> <smiles> (329)
O=C(O)Cc(cccc1)c1
$$$$
o-phthalic_acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
9 10 2 0
9 11 1 0
4 12 1 0
12 8 2 0
M END
> <ID> (330)
415
> <NAME> (330)
o-phthalic_acid
> <SOL> (330)
-2.11
> <SOL_classification> (330)
(B) medium
> <smiles> (330)
O=C(O)c(c(ccc1)C(=O)O)c1
$$$$
palmitic_acid
RDKit 2D
18 17 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <ID> (331)
417
> <NAME> (331)
palmitic_acid
> <SOL> (331)
-6.81
> <SOL_classification> (331)
(A) low
> <smiles> (331)
O=C(O)CCCCCCCCCCCCCCC
$$$$
benzilic_acid
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.5593 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -3.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
12 17 1 0
17 16 2 0
M END
> <ID> (332)
418
> <NAME> (332)
benzilic_acid
> <SOL> (332)
-2.21
> <SOL_classification> (332)
(B) medium
> <smiles> (332)
O=C(O)C(O)(c(cccc1)c1)c(cccc2)c2
$$$$
gibberellic_acid
RDKit 2D
25 29 0 0 0 0 0 0 0 0999 V2000
-1.3922 0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3147 0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 -2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 -3.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
9 13 1 0
13 14 1 0
7 15 1 0
15 11 1 0
6 16 1 0
16 17 2 0
16 18 1 0
4 19 1 0
19 7 1 0
19 14 1 0
4 20 1 0
20 21 2 3
21 22 1 0
22 23 1 0
2 24 1 0
24 5 1 0
24 22 1 0
24 25 1 0
M END
> <ID> (333)
419
> <NAME> (333)
gibberellic_acid
> <SOL> (333)
-1.84
> <SOL_classification> (333)
(B) medium
> <smiles> (333)
O=C(OC(C1C(C2(CC(O)(C3=C)CC4)C3)C(=O)O)(C24)C=CC5O)C15C
$$$$
isobutyric_acid
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID> (334)
420
> <NAME> (334)
isobutyric_acid
> <SOL> (334)
0.28
> <SOL_classification> (334)
(C) high
> <smiles> (334)
O=C(O)C(C)C
$$$$
indole-3-acetic_acid
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
6 12 1 0
12 11 2 0
5 13 2 3
13 8 1 0
M END
> <ID> (335)
422
> <NAME> (335)
indole-3-acetic_acid
> <SOL> (335)
-2.07
> <SOL_classification> (335)
(B) medium
> <smiles> (335)
O=C(O)CC(c(c(N1(H))ccc2)c2)=C1
$$$$
2-ethylbutyric_acid
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
M END
> <ID> (336)
423
> <NAME> (336)
2-ethylbutyric_acid
> <SOL> (336)
-0.81
> <SOL_classification> (336)
(C) high
> <smiles> (336)
O=C(O)C(CC)CC
$$$$
valproic_acid
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 1 0
8 10 2 0
M END
> <ID> (337)
424
> <NAME> (337)
valproic_acid
> <SOL> (337)
-1.86
> <SOL_classification> (337)
(B) medium
> <smiles> (337)
CCCC(CCC)C(O)=O
$$$$
cyclohexanecarboxylic_acid
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 8 1 0
M END
> <ID> (338)
425
> <NAME> (338)
cyclohexanecarboxylic_acid
> <SOL> (338)
-1.45
> <SOL_classification> (338)
(B) medium
> <smiles> (338)
O=C(O)C(CCCC1)C1
$$$$
phenoxyacetic_acid
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
M END
> <ID> (339)
427
> <NAME> (339)
phenoxyacetic_acid
> <SOL> (339)
-1.1
> <SOL_classification> (339)
(B) medium
> <smiles> (339)
O=C(O)COc(cccc1)c1
$$$$
undedecanoic_acid
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (340)
428
> <NAME> (340)
undedecanoic_acid
> <SOL> (340)
-3.55
> <SOL_classification> (340)
(A) low
> <smiles> (340)
O=C(O)CCCCCCCCCC
$$$$
undecylic_acid
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
M END
> <ID> (341)
429
> <NAME> (341)
undecylic_acid
> <SOL> (341)
-3.4
> <SOL_classification> (341)
(A) low
> <smiles> (341)
O=C(O)CCCCCCCCC=C
$$$$
hippuric_acid
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
8 13 1 0
13 12 2 0
M END
> <ID> (342)
430
> <NAME> (342)
hippuric_acid
> <SOL> (342)
-1.68
> <SOL_classification> (342)
(B) medium
> <smiles> (342)
O=C(NCC(=O)O)c(cccc1)c1
$$$$
thiophene-3-carboxylic_acid
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 4 2 0
M END
> <ID> (343)
432
> <NAME> (343)
thiophene-3-carboxylic_acid
> <SOL> (343)
-1.47
> <SOL_classification> (343)
(B) medium
> <smiles> (343)
OC(=O)c1ccsc1
$$$$
2-furoic_acid
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
4 8 2 3
8 7 1 0
M END
> <ID> (344)
433
> <NAME> (344)
2-furoic_acid
> <SOL> (344)
-0.48
> <SOL_classification> (344)
(C) high
> <smiles> (344)
O=C(O)C(OC=C1)=C1
$$$$
methyl_formate
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
M END
> <ID> (345)
434
> <NAME> (345)
methyl_formate
> <SOL> (345)
0.58
> <SOL_classification> (345)
(C) high
> <smiles> (345)
O=COC
$$$$
methyl_acetate
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
M END
> <ID> (346)
435
> <NAME> (346)
methyl_acetate
> <SOL> (346)
0.52
> <SOL_classification> (346)
(C) high
> <smiles> (346)
O=C(OC)C
$$$$
ethyl_acetate
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
M END
> <ID> (347)
437
> <NAME> (347)
ethyl_acetate
> <SOL> (347)
-0.04
> <SOL_classification> (347)
(C) high
> <smiles> (347)
O=C(OCC)C
$$$$
propyl_formate
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (348)
438
> <NAME> (348)
propyl_formate
> <SOL> (348)
-0.49
> <SOL_classification> (348)
(C) high
> <smiles> (348)
O=COCCC
$$$$
methyl_propionate
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
M END
> <ID> (349)
439
> <NAME> (349)
methyl_propionate
> <SOL> (349)
-0.14
> <SOL_classification> (349)
(C) high
> <smiles> (349)
O=C(OC)CC
$$$$
propyl_acetate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
M END
> <ID> (350)
440
> <NAME> (350)
propyl_acetate
> <SOL> (350)
-0.72
> <SOL_classification> (350)
(C) high
> <smiles> (350)
O=C(OCCC)C
$$$$
methyl_butyrate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (351)
442
> <NAME> (351)
methyl_butyrate
> <SOL> (351)
-0.82
> <SOL_classification> (351)
(C) high
> <smiles> (351)
O=C(OC)CCC
$$$$
isobutyl_formate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (352)
443
> <NAME> (352)
isobutyl_formate
> <SOL> (352)
-1.01
> <SOL_classification> (352)
(B) medium
> <smiles> (352)
O=COCC(C)C
$$$$
isopropyl_acetate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
2 7 1 0
M END
> <ID> (353)
444
> <NAME> (353)
isopropyl_acetate
> <SOL> (353)
-0.55
> <SOL_classification> (353)
(C) high
> <smiles> (353)
O=C(OC(C)C)C
$$$$
butyl_acetate
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
M END
> <ID> (354)
445
> <NAME> (354)
butyl_acetate
> <SOL> (354)
-1.24
> <SOL_classification> (354)
(B) medium
> <smiles> (354)
O=C(OCCCC)C
$$$$
methyl_valerate
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (355)
447
> <NAME> (355)
methyl_valerate
> <SOL> (355)
-1.36
> <SOL_classification> (355)
(B) medium
> <smiles> (355)
O=C(OC)CCCC
$$$$
isobutyl_acrylate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
2 8 1 0
8 9 2 0
M END
> <ID> (356)
448
> <NAME> (356)
isobutyl_acrylate
> <SOL> (356)
-1.21
> <SOL_classification> (356)
(B) medium
> <smiles> (356)
O=C(OCC(C)C)C=C
$$$$
diethyl_malonate
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (357)
449
> <NAME> (357)
diethyl_malonate
> <SOL> (357)
-0.82
> <SOL_classification> (357)
(C) high
> <smiles> (357)
O=C(OCC)CC(=O)OCC
$$$$
amyl_acetate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
M END
> <ID> (358)
450
> <NAME> (358)
amyl_acetate
> <SOL> (358)
-1.89
> <SOL_classification> (358)
(B) medium
> <smiles> (358)
O=C(OCCCCC)C
$$$$
methyl_capronate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (359)
452
> <NAME> (359)
methyl_capronate
> <SOL> (359)
-2
> <SOL_classification> (359)
(B) medium
> <smiles> (359)
O=C(OC)CCCCC
$$$$
ethyl_valerate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (360)
453
> <NAME> (360)
ethyl_valerate
> <SOL> (360)
-1.75
> <SOL_classification> (360)
(B) medium
> <smiles> (360)
O=C(OCC)CCCC
$$$$
isoamyl_acetate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
2 9 1 0
M END
> <ID> (361)
454
> <NAME> (361)
isoamyl_acetate
> <SOL> (361)
-1.92
> <SOL_classification> (361)
(B) medium
> <smiles> (361)
O=C(OCCC(C)C)C
$$$$
hexyl_acetate
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
2 10 1 0
M END
> <ID> (362)
455
> <NAME> (362)
hexyl_acetate
> <SOL> (362)
-2.46
> <SOL_classification> (362)
(B) medium
> <smiles> (362)
O=C(OCCCCCC)C
$$$$
methyl_caprylate
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (363)
457
> <NAME> (363)
methyl_caprylate
> <SOL> (363)
-3.39
> <SOL_classification> (363)
(A) low
> <smiles> (363)
O=C(OC)CCCCCCC
$$$$
ethyl_heptylate
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (364)
458
> <NAME> (364)
ethyl_heptylate
> <SOL> (364)
-2.71
> <SOL_classification> (364)
(B) medium
> <smiles> (364)
O=C(OCC)CCCCCC
$$$$
glyceryl_triacetate
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5421 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
2 15 1 0
M END
> <ID> (365)
459
> <NAME> (365)
glyceryl_triacetate
> <SOL> (365)
-0.6
> <SOL_classification> (365)
(C) high
> <smiles> (365)
O=C(OCC(OC(=O)C)COC(=O)C)C
$$$$
ethyl_caprylate
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M END
> <ID> (366)
460
> <NAME> (366)
ethyl_caprylate
> <SOL> (366)
-3.39
> <SOL_classification> (366)
(A) low
> <smiles> (366)
O=C(OCC)CCCCCCC
$$$$
ethyl_caprinate
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (367)
462
> <NAME> (367)
ethyl_caprinate
> <SOL> (367)
-4.1
> <SOL_classification> (367)
(A) low
> <smiles> (367)
O=C(OCC)CCCCCCCCC
$$$$
methyl_acrylate
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
M END
> <ID> (368)
463
> <NAME> (368)
methyl_acrylate
> <SOL> (368)
-0.22
> <SOL_classification> (368)
(C) high
> <smiles> (368)
O=C(OC)C=C
$$$$
ethyl_acrylate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 2 0
M END
> <ID> (369)
464
> <NAME> (369)
ethyl_acrylate
> <SOL> (369)
-0.74
> <SOL_classification> (369)
(C) high
> <smiles> (369)
O=C(OCC)C=C
$$$$
methyl_methacrylate
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
5 7 1 0
M END
> <ID> (370)
465
> <NAME> (370)
methyl_methacrylate
> <SOL> (370)
-0.8
> <SOL_classification> (370)
(C) high
> <smiles> (370)
O=C(OC)C(=C)C
$$$$
ethyl_benzoate
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
M END
> <ID> (371)
467
> <NAME> (371)
ethyl_benzoate
> <SOL> (371)
-2.32
> <SOL_classification> (371)
(B) medium
> <smiles> (371)
O=C(OCC)c(cccc1)c1
$$$$
dimethyl_phthalate
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
6 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
5 14 1 0
14 9 2 0
M END
> <ID> (372)
468
> <NAME> (372)
dimethyl_phthalate
> <SOL> (372)
-1.66
> <SOL_classification> (372)
(B) medium
> <smiles> (372)
O=C(OC)c(c(ccc1)C(=O)OC)c1
$$$$
propyl_benzoate
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
7 12 1 0
12 11 2 0
M END
> <ID> (373)
469
> <NAME> (373)
propyl_benzoate
> <SOL> (373)
-2.67
> <SOL_classification> (373)
(B) medium
> <smiles> (373)
O=C(OCCC)c(cccc1)c1
$$$$
diethyl_phthalate
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
7 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
6 16 1 0
16 10 2 0
M END
> <ID> (374)
470
> <NAME> (374)
diethyl_phthalate
> <SOL> (374)
-2.35
> <SOL_classification> (374)
(B) medium
> <smiles> (374)
O=C(OCC)c(c(ccc1)C(=O)OCC)c1
$$$$
diisobutyl_phthalate
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
9 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
8 20 1 0
20 12 2 0
M END
> <ID> (375)
472
> <NAME> (375)
diisobutyl_phthalate
> <SOL> (375)
-4.66
> <SOL_classification> (375)
(A) low
> <smiles> (375)
O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1
$$$$
di-(2-ethylhexyl)-phthalate
RDKit 2D
28 28 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 7.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 8.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4837 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 7.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
5 10 1 0
10 11 1 0
2 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
13 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
21 26 1 0
26 27 1 0
12 28 1 0
28 16 2 0
M END
> <ID> (376)
473
> <NAME> (376)
di-(2-ethylhexyl)-phthalate
> <SOL> (376)
-6.96
> <SOL_classification> (376)
(A) low
> <smiles> (376)
O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1
$$$$
benzyl_butyl_phthalate
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4978 -4.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7876 -6.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0915 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6914 -5.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7277 -5.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
12 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
11 23 1 0
23 15 2 0
M END
> <ID> (377)
474
> <NAME> (377)
benzyl_butyl_phthalate
> <SOL> (377)
-5.64
> <SOL_classification> (377)
(A) low
> <smiles> (377)
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2
$$$$
dimethoxymethane
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (378)
475
> <NAME> (378)
dimethoxymethane
> <SOL> (378)
0.48
> <SOL_classification> (378)
(C) high
> <smiles> (378)
COCOC
$$$$
methyl_propyl_ether
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (379)
477
> <NAME> (379)
methyl_propyl_ether
> <SOL> (379)
-0.39
> <SOL_classification> (379)
(C) high
> <smiles> (379)
COCCC
$$$$
methyl_isopropyl_ether
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
M END
> <ID> (380)
478
> <NAME> (380)
methyl_isopropyl_ether
> <SOL> (380)
-0.06
> <SOL_classification> (380)
(C) high
> <smiles> (380)
COC(C)C
$$$$
methyl_butyl_ether
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (381)
479
> <NAME> (381)
methyl_butyl_ether
> <SOL> (381)
-0.99
> <SOL_classification> (381)
(C) high
> <smiles> (381)
COCCCC
$$$$
ethyl_propyl_ether
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (382)
480
> <NAME> (382)
ethyl_propyl_ether
> <SOL> (382)
-0.66
> <SOL_classification> (382)
(C) high
> <smiles> (382)
CCOCCC
$$$$
ethyl_isopropyl_ether
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID> (383)
482
> <NAME> (383)
ethyl_isopropyl_ether
> <SOL> (383)
-0.55
> <SOL_classification> (383)
(C) high
> <smiles> (383)
CCOC(C)C
$$$$
tetrahydropyran
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID> (384)
483
> <NAME> (384)
tetrahydropyran
> <SOL> (384)
-0.03
> <SOL_classification> (384)
(C) high
> <smiles> (384)
O(CCCC1)C1
$$$$
dipropyl_ether
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (385)
484
> <NAME> (385)
dipropyl_ether
> <SOL> (385)
-1.62
> <SOL_classification> (385)
(B) medium
> <smiles> (385)
CCCOCCC
$$$$
diisopropyl_ether
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
1 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (386)
485
> <NAME> (386)
diisopropyl_ether
> <SOL> (386)
-1.1
> <SOL_classification> (386)
(B) medium
> <smiles> (386)
O(C(C)C)C(C)C
$$$$
1,2-diethoxyethane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (387)
487
> <NAME> (387)
1,2-diethoxyethane
> <SOL> (387)
-0.77
> <SOL_classification> (387)
(C) high
> <smiles> (387)
CCOCCOCC
$$$$
1,1-diethoxyethane
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
1 7 1 0
7 8 1 0
M END
> <ID> (388)
488
> <NAME> (388)
1,1-diethoxyethane
> <SOL> (388)
-0.43
> <SOL_classification> (388)
(C) high
> <smiles> (388)
O(C(OCC)C)CC
$$$$
dibutyl_ether
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (389)
489
> <NAME> (389)
dibutyl_ether
> <SOL> (389)
-1.85
> <SOL_classification> (389)
(B) medium
> <smiles> (389)
CCCCOCCCC
$$$$
ethyl_vinyl_ether
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
M END
> <ID> (390)
490
> <NAME> (390)
ethyl_vinyl_ether
> <SOL> (390)
-0.85
> <SOL_classification> (390)
(C) high
> <smiles> (390)
CCOC=C
$$$$
diphenyl_ether
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <ID> (391)
492
> <NAME> (391)
diphenyl_ether
> <SOL> (391)
-3.96
> <SOL_classification> (391)
(A) low
> <smiles> (391)
c1ccccc1Oc2ccccc2
$$$$
dibenzo-p-dioxine
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
0.0000 1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 1 1 0
14 9 1 0
M END
> <ID> (392)
493
> <NAME> (392)
dibenzo-p-dioxine
> <SOL> (392)
-5.31
> <SOL_classification> (392)
(A) low
> <smiles> (392)
o2c1ccccc1oc3ccccc23
$$$$
ditolyl_ether
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
13 15 1 0
M END
> <ID> (393)
494
> <NAME> (393)
ditolyl_ether
> <SOL> (393)
-4.85
> <SOL_classification> (393)
(A) low
> <smiles> (393)
Cc1cccc(c1)Oc2cccc(c2)C
$$$$
propylene_oxide
RDKit 2D
4 4 0 0 0 0 0 0 0 0999 V2000
-0.7500 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
1 4 1 0
4 2 1 0
M END
> <ID> (394)
495
> <NAME> (394)
propylene_oxide
> <SOL> (394)
-0.59
> <SOL_classification> (394)
(C) high
> <smiles> (394)
O(C1C)C1
$$$$
tetrahydrofuran
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
1 5 1 0
5 4 1 0
M END
> <ID> (395)
497
> <NAME> (395)
tetrahydrofuran
> <SOL> (395)
0.56
> <SOL_classification> (395)
(C) high
> <smiles> (395)
O(CCC1)C1
$$$$
2-methyltetrahydrofuran
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
1 6 1 0
6 4 1 0
M END
> <ID> (396)
498
> <NAME> (396)
2-methyltetrahydrofuran
> <SOL> (396)
0.11
> <SOL_classification> (396)
(C) high
> <smiles> (396)
O(C(CC1)C)C1
$$$$
furan
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 3
5 1 1 0
M END
> <ID> (397)
499
> <NAME> (397)
furan
> <SOL> (397)
-0.82
> <SOL_classification> (397)
(C) high
> <smiles> (397)
O1C=CC=C1
$$$$
dibenzofuran
RDKit 2D
13 15 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
3 9 1 0
9 10 2 0
10 11 1 0
2 12 1 0
12 11 2 0
1 13 1 0
13 4 2 0
13 8 1 0
M END
> <ID> (398)
500
> <NAME> (398)
dibenzofuran
> <SOL> (398)
-4.6
> <SOL_classification> (398)
(A) low
> <smiles> (398)
o(c(c(c1cccc2)ccc3)c3)c12
$$$$
citric_acid
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
2.8611 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
4 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
M END
> <ID> (399)
502
> <NAME> (399)
citric_acid
> <SOL> (399)
0.51
> <SOL_classification> (399)
(C) high
> <smiles> (399)
O=C(O)C(O)(CC(=O)O)CC(=O)O
$$$$
glucose
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 3 1 0
M END
> <ID> (400)
503
> <NAME> (400)
glucose
> <SOL> (400)
0.74
> <SOL_classification> (400)
(C) high
> <smiles> (400)
OCC1C(O)C(O)C(O)C(O)O1
$$$$
fructose
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 1 1 0
9 10 1 0
9 11 1 0
11 12 1 0
M END
> <ID> (401)
504
> <NAME> (401)
fructose
> <SOL> (401)
0.64
> <SOL_classification> (401)
(C) high
> <smiles> (401)
O1CC(O)C(O)C(O)C1(O)CO
$$$$
cortisone
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 2 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
15 21 1 0
21 12 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 2 1 0
26 11 1 0
M END
> <ID> (402)
505
> <NAME> (402)
cortisone
> <SOL> (402)
-3.11
> <SOL_classification> (402)
(A) low
> <smiles> (402)
CC13CCC(=O)C=C1CCC4C2CCC(O)(C(=O)CO)C2(C)CC(=O)C34
$$$$
dexamethasone
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
12 18 1 0
18 8 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 7 1 0
23 24 1 0
23 25 1 0
25 4 1 0
25 26 1 0
25 27 1 0
27 28 2 3
28 1 1 0
M END
> <ID> (403)
507
> <NAME> (403)
dexamethasone
> <SOL> (403)
-3.64
> <SOL_classification> (403)
(A) low
> <smiles> (403)
C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1
$$$$
hydrocortisone_acetate
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 3
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 16 1 0
22 23 1 0
22 24 1 0
24 13 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 8 1 0
28 12 1 0
28 29 1 0
M END
> <ID> (404)
508
> <NAME> (404)
hydrocortisone_acetate
> <SOL> (404)
-4.3
> <SOL_classification> (404)
(A) low
> <smiles> (404)
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
$$$$
prednisolone
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 2 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
16 22 1 0
22 23 1 0
23 24 1 0
24 14 1 0
24 25 1 0
25 10 1 0
25 26 1 0
26 1 1 0
M END
> <ID> (405)
509
> <NAME> (405)
prednisolone
> <SOL> (405)
-3.21
> <SOL_classification> (405)
(A) low
> <smiles> (405)
C1C2=CC(=O)C=CC2(C)C3C(O)CC4(C)C(O)(C(=O)CO)CCC4C3C1
$$$$
spironolactone
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
4.4575 4.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9042 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 -3.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9042 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 -3.1988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3105 -5.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 -5.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
9 16 1 0
16 14 1 0
9 17 1 0
8 18 1 0
7 19 1 0
19 15 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
6 24 1 0
5 25 1 0
25 18 1 0
5 26 1 0
4 27 1 0
27 24 1 0
4 28 1 0
2 29 1 0
29 28 1 0
M END
> <ID> (406)
510
> <NAME> (406)
spironolactone
> <SOL> (406)
-4.28
> <SOL_classification> (406)
(A) low
> <smiles> (406)
O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2SC(=O)C)C4)(C3)C)(C4)C5)C5
$$$$
estrone
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
8 13 1 0
7 14 1 0
14 12 2 0
6 15 1 0
5 16 1 0
16 13 1 0
4 17 1 0
3 18 1 0
18 15 1 0
3 19 1 0
2 20 1 0
20 17 1 0
M END
> <ID> (407)
512
> <NAME> (407)
estrone
> <SOL> (407)
-3.96
> <SOL_classification> (407)
(A) low
> <smiles> (407)
O=C(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4
$$$$
deoxycorticosterone_acetate
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 6.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
12 20 1 0
20 9 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 8 1 0
24 25 1 0
25 5 1 0
25 26 1 0
25 27 1 0
27 1 1 0
M END
> <ID> (408)
513
> <NAME> (408)
deoxycorticosterone_acetate
> <SOL> (408)
-4.63
> <SOL_classification> (408)
(A) low
> <smiles> (408)
C1C(=O)C=C2CCC3C4CCC(C(=O)COC(=O)C)C4(C)CCC3C2(C)C1
$$$$
17-methyltestosterone
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
9 14 1 0
9 15 1 0
8 16 1 0
16 13 1 0
7 17 1 0
6 18 1 0
18 14 1 0
5 19 1 0
5 20 1 0
4 21 1 0
21 17 1 0
2 22 1 0
22 19 1 0
M END
> <ID> (409)
514
> <NAME> (409)
17-methyltestosterone
> <SOL> (409)
-3.99
> <SOL_classification> (409)
(A) low
> <smiles> (409)
O=C(C=C(C(C(C(C(C(C(O)(C)C1)(C2)C)C1)C3)C2)(C4)C)C3)C4
$$$$
androstenedione
RDKit 2D
21 24 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 1 0
19 21 1 0
21 1 1 0
M END
> <ID> (410)
515
> <NAME> (410)
androstenedione
> <SOL> (410)
-3.69
> <SOL_classification> (410)
(A) low
> <smiles> (410)
C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
$$$$
triamcinolone_diacetate
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0075 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9921 1.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5989 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6120 2.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 5.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0590 6.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1227 7.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 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
12 13 2 0
12 14 1 0
10 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
15 24 1 0
24 8 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 7 1 0
29 30 1 0
29 31 1 0
31 4 1 0
31 32 1 0
31 33 1 0
33 34 2 3
34 2 1 0
M END
> <ID> (411)
517
> <NAME> (411)
triamcinolone_diacetate
> <SOL> (411)
-4.13
> <SOL_classification> (411)
(A) low
> <smiles> (411)
O=C1C=C2CCC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1
$$$$
17-a-hydroxyprogesterone
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 3
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 12 1 0
18 19 1 0
18 20 1 0
20 9 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 4 1 0
23 8 1 0
23 24 1 0
M END
> <ID> (412)
518
> <NAME> (412)
17-a-hydroxyprogesterone
> <SOL> (412)
-4.71
> <SOL_classification> (412)
(A) low
> <smiles> (412)
CC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
$$$$
triamcinolone_acetonide
RDKit 2D
31 35 0 0 0 0 0 0 0 0999 V2000
-5.1360 -3.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 3.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0479 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 3.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1918 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.2948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 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
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
16 10 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
16 21 1 0
21 8 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 7 1 0
26 27 1 0
26 28 1 0
28 4 1 0
28 29 1 0
28 30 1 0
30 31 2 3
31 2 1 0
M END
> <ID> (413)
519
> <NAME> (413)
triamcinolone_acetonide
> <SOL> (413)
-4.32
> <SOL_classification> (413)
(A) low
> <smiles> (413)
O=C1C=C2CCC3C4CC5OC(C)(C)OC5(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1
$$$$
triamcinolone
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 3
16 17 1 0
17 6 1 0
17 11 1 0
17 18 1 0
8 19 1 0
19 2 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 2 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
M END
> <ID> (414)
520
> <NAME> (414)
triamcinolone
> <SOL> (414)
-3.69
> <SOL_classification> (414)
(A) low
> <smiles> (414)
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
$$$$
betamethasone
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
14 20 1 0
20 10 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 9 1 0
25 26 1 0
25 27 1 0
27 1 1 0
27 6 1 0
27 28 1 0
M END
> <ID> (415)
522
> <NAME> (415)
betamethasone
> <SOL> (415)
-3.77
> <SOL_classification> (415)
(A) low
> <smiles> (415)
C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C
$$$$
fluoromethasone
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.9235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
8 13 1 0
13 5 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 4 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 3
23 24 1 0
24 25 2 0
24 26 1 0
26 27 2 3
27 2 1 0
27 20 1 0
M END
> <ID> (416)
523
> <NAME> (416)
fluoromethasone
> <SOL> (416)
-4.1
> <SOL_classification> (416)
(A) low
> <smiles> (416)
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
$$$$
dexamethasone-17-acetate
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2172 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2249 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 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
10 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
12 21 1 0
21 8 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 7 1 0
26 27 1 0
26 28 1 0
28 4 1 0
28 29 1 0
28 30 1 0
30 31 2 3
31 1 1 0
M END
> <ID> (417)
524
> <NAME> (417)
dexamethasone-17-acetate
> <SOL> (417)
-4.9
> <SOL_classification> (417)
(A) low
> <smiles> (417)
C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1
$$$$
betamethasone-17-valerate
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 5.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 7.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 8.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 9.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 3.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2619 3.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 5.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 2.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 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
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
14 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
14 26 1 0
26 10 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 9 1 0
31 32 1 0
31 33 1 0
33 1 1 0
33 6 1 0
33 34 1 0
M END
> <ID> (418)
525
> <NAME> (418)
betamethasone-17-valerate
> <SOL> (418)
-4.71
> <SOL_classification> (418)
(A) low
> <smiles> (418)
C1=CC(=O)C=C2CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C3(F)C12C
$$$$
o-methoxyphenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
2 8 1 0
8 7 2 0
1 9 1 0
M END
> <ID> (419)
527
> <NAME> (419)
o-methoxyphenol
> <SOL> (419)
-1.96
> <SOL_classification> (419)
(B) medium
> <smiles> (419)
O(c(c(O)ccc1)c1)C
$$$$
p-hydroxybenzoic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
M END
> <ID> (420)
528
> <NAME> (420)
p-hydroxybenzoic_acid
> <SOL> (420)
-1.41
> <SOL_classification> (420)
(B) medium
> <smiles> (420)
O=C(O)c(ccc(O)c1)c1
$$$$
p-hydroxybenzaldehyde
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
3 9 1 0
9 8 2 0
M END
> <ID> (421)
529
> <NAME> (421)
p-hydroxybenzaldehyde
> <SOL> (421)
-0.96
> <SOL_classification> (421)
(C) high
> <smiles> (421)
O=Cc(ccc(O)c1)c1
$$$$
p-methoxybenzaldehyde
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
6 9 1 0
3 10 1 0
10 9 2 0
M END
> <ID> (422)
530
> <NAME> (422)
p-methoxybenzaldehyde
> <SOL> (422)
-1.49
> <SOL_classification> (422)
(B) medium
> <smiles> (422)
O=Cc(ccc(OC)c1)c1
$$$$
salicin
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -7.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
1 11 1 0
11 7 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
14 18 1 0
18 19 1 0
13 20 1 0
20 17 2 0
M END
> <ID> (423)
532
> <NAME> (423)
salicin
> <SOL> (423)
-0.85
> <SOL_classification> (423)
(C) high
> <smiles> (423)
O(C(C(O)C(O)C1O)CO)C1Oc(c(ccc2)CO)c2
$$$$
phenyl_salicylate
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
10 16 1 0
16 15 2 0
M END
> <ID> (424)
533
> <NAME> (424)
phenyl_salicylate
> <SOL> (424)
-3.15
> <SOL_classification> (424)
(A) low
> <smiles> (424)
O=C(Oc(cccc1)c1)c(c(O)ccc2)c2
$$$$
1,3-dichloro-2-propanol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (425)
534
> <NAME> (425)
1,3-dichloro-2-propanol
> <SOL> (425)
-0.11
> <SOL_classification> (425)
(C) high
> <smiles> (425)
ClCC(O)CCl
$$$$
1,1,1-trifluoro-2-propanol
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (426)
535
> <NAME> (426)
1,1,1-trifluoro-2-propanol
> <SOL> (426)
0.3
> <SOL_classification> (426)
(C) high
> <smiles> (426)
FC(F)(F)C(O)C
$$$$
4-chlorophenol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (427)
537
> <NAME> (427)
4-chlorophenol
> <SOL> (427)
-0.7
> <SOL_classification> (427)
(C) high
> <smiles> (427)
Oc(ccc(c1)Cl)c1
$$$$
3-chlorophenol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (428)
538
> <NAME> (428)
3-chlorophenol
> <SOL> (428)
-0.7
> <SOL_classification> (428)
(C) high
> <smiles> (428)
c1ccc(Cl)cc1O
$$$$
4-bromophenol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (429)
539
> <NAME> (429)
4-bromophenol
> <SOL> (429)
-1.09
> <SOL_classification> (429)
(B) medium
> <smiles> (429)
Oc(ccc(c1)Br)c1
$$$$
2,4-dichlorophenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (430)
540
> <NAME> (430)
2,4-dichlorophenol
> <SOL> (430)
-1.55
> <SOL_classification> (430)
(B) medium
> <smiles> (430)
c1cc(Cl)cc(Cl)c1O
$$$$
2,4,5-trichlorophenol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
M END
> <ID> (431)
542
> <NAME> (431)
2,4,5-trichlorophenol
> <SOL> (431)
-2.21
> <SOL_classification> (431)
(B) medium
> <smiles> (431)
c1c(Cl)c(Cl)cc(Cl)c1O
$$$$
pentachlorophenol
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
4 9 1 0
3 10 1 0
2 11 1 0
11 6 2 0
11 12 1 0
M END
> <ID> (432)
543
> <NAME> (432)
pentachlorophenol
> <SOL> (432)
-4.28
> <SOL_classification> (432)
(A) low
> <smiles> (432)
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl
$$$$
3-methyl-4-chlorophenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID> (433)
544
> <NAME> (433)
3-methyl-4-chlorophenol
> <SOL> (433)
-1.57
> <SOL_classification> (433)
(B) medium
> <smiles> (433)
c1cc(Cl)c(C)cc1O
$$$$
chloroacetic_acid
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (434)
545
> <NAME> (434)
chloroacetic_acid
> <SOL> (434)
0.93
> <SOL_classification> (434)
(C) high
> <smiles> (434)
O=C(O)CCl
$$$$
o-chlorobenzoic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID> (435)
547
> <NAME> (435)
o-chlorobenzoic_acid
> <SOL> (435)
-1.89
> <SOL_classification> (435)
(B) medium
> <smiles> (435)
O=C(O)c(c(ccc1)Cl)c1
$$$$
m-chlorobenzoic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID> (436)
548
> <NAME> (436)
m-chlorobenzoic_acid
> <SOL> (436)
-2.59
> <SOL_classification> (436)
(B) medium
> <smiles> (436)
O=C(O)c(cccc1Cl)c1
$$$$
bis-(2-chloroethyl)_ether
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (437)
549
> <NAME> (437)
bis-(2-chloroethyl)_ether
> <SOL> (437)
-1.12
> <SOL_classification> (437)
(B) medium
> <smiles> (437)
ClCCOCCCl
$$$$
methoxychlor
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7817 -2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
6 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 2 0
17 10 1 0
9 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
M END
> <ID> (438)
550
> <NAME> (438)
methoxychlor
> <SOL> (438)
-6.89
> <SOL_classification> (438)
(A) low
> <smiles> (438)
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
$$$$
dicamba
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 3 1 0
10 11 1 0
11 12 1 0
11 13 2 0
M END
> <ID> (439)
552
> <NAME> (439)
dicamba
> <SOL> (439)
-1.7
> <SOL_classification> (439)
(B) medium
> <smiles> (439)
COc1c(Cl)ccc(Cl)c1C(O)=O
$$$$
triethylamine
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
M END
> <ID> (440)
553
> <NAME> (440)
triethylamine
> <SOL> (440)
-0.14
> <SOL_classification> (440)
(C) high
> <smiles> (440)
CCN(CC)CC
$$$$
dipropylamine
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID> (441)
554
> <NAME> (441)
dipropylamine
> <SOL> (441)
-0.46
> <SOL_classification> (441)
(C) high
> <smiles> (441)
CCCNCCC
$$$$
heptylamine
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (442)
555
> <NAME> (442)
heptylamine
> <SOL> (442)
-1.85
> <SOL_classification> (442)
(B) medium
> <smiles> (442)
CCCCCCCN
$$$$
trimethylamine
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID> (443)
557
> <NAME> (443)
trimethylamine
> <SOL> (443)
0.84
> <SOL_classification> (443)
(C) high
> <smiles> (443)
CN(C)C
$$$$
tripropylamine
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (444)
558
> <NAME> (444)
tripropylamine
> <SOL> (444)
-2.28
> <SOL_classification> (444)
(B) medium
> <smiles> (444)
CCCN(CCC)CCC
$$$$
2-ethylhexylamine
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
M END
> <ID> (445)
559
> <NAME> (445)
2-ethylhexylamine
> <SOL> (445)
-1.71
> <SOL_classification> (445)
(B) medium
> <smiles> (445)
NCC(CCCC)CC
$$$$
n-dibutylamine
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (446)
560
> <NAME> (446)
n-dibutylamine
> <SOL> (446)
-1.44
> <SOL_classification> (446)
(B) medium
> <smiles> (446)
CCCCNCCCC
$$$$
aniline
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (447)
562
> <NAME> (447)
aniline
> <SOL> (447)
-0.41
> <SOL_classification> (447)
(C) high
> <smiles> (447)
c1ccccc1N
$$$$
1,2-benzenediamine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (448)
563
> <NAME> (448)
1,2-benzenediamine
> <SOL> (448)
-0.42
> <SOL_classification> (448)
(C) high
> <smiles> (448)
c1cccc(N)c1N
$$$$
1,4-benzenediamine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (449)
564
> <NAME> (449)
1,4-benzenediamine
> <SOL> (449)
-0.38
> <SOL_classification> (449)
(C) high
> <smiles> (449)
c1cc(N)ccc1N
$$$$
2-methylaniline
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (450)
565
> <NAME> (450)
2-methylaniline
> <SOL> (450)
-0.85
> <SOL_classification> (450)
(C) high
> <smiles> (450)
c1cccc(C)c1N
$$$$
4-methylaniline
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (451)
567
> <NAME> (451)
4-methylaniline
> <SOL> (451)
-1.21
> <SOL_classification> (451)
(B) medium
> <smiles> (451)
c1cc(C)ccc1N
$$$$
3-methylaniline
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID> (452)
568
> <NAME> (452)
3-methylaniline
> <SOL> (452)
-0.85
> <SOL_classification> (452)
(C) high
> <smiles> (452)
c1ccc(C)cc1N
$$$$
benzylamine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (453)
569
> <NAME> (453)
benzylamine
> <SOL> (453)
-1.53
> <SOL_classification> (453)
(B) medium
> <smiles> (453)
c1ccccc1CN
$$$$
N-ethylaniline
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (454)
570
> <NAME> (454)
N-ethylaniline
> <SOL> (454)
-1.7
> <SOL_classification> (454)
(B) medium
> <smiles> (454)
c1ccccc1NCC
$$$$
N,N-diethylaniline
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -4.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
M END
> <ID> (455)
572
> <NAME> (455)
N,N-diethylaniline
> <SOL> (455)
-3.03
> <SOL_classification> (455)
(A) low
> <smiles> (455)
c1ccccc1N(CC)CC
$$$$
benzidine
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
6 12 1 0
12 11 2 0
5 13 1 0
2 14 1 0
14 13 2 0
M END
> <ID> (456)
573
> <NAME> (456)
benzidine
> <SOL> (456)
-2.7
> <SOL_classification> (456)
(B) medium
> <smiles> (456)
Nc(ccc(c(ccc(N)c1)c1)c2)c2
$$$$
diphenylamine
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <ID> (457)
574
> <NAME> (457)
diphenylamine
> <SOL> (457)
-3.51
> <SOL_classification> (457)
(A) low
> <smiles> (457)
c1ccccc1Nc2ccccc2
$$$$
di-(p-aminophenyl)methane
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 -1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
8 14 1 0
14 13 2 0
2 15 1 0
15 6 2 0
M END
> <ID> (458)
575
> <NAME> (458)
di-(p-aminophenyl)methane
> <SOL> (458)
-2.3
> <SOL_classification> (458)
(B) medium
> <smiles> (458)
Nc(ccc(c1)Cc(ccc(N)c2)c2)c1
$$$$
phenyl_hydrazine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
M END
> <ID> (459)
577
> <NAME> (459)
phenyl_hydrazine
> <SOL> (459)
0.07
> <SOL_classification> (459)
(C) high
> <smiles> (459)
N(N)c(cccc1)c1
$$$$
2,3-dimethylpyridine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
M END
> <ID> (460)
579
> <NAME> (460)
2,3-dimethylpyridine
> <SOL> (460)
0.38
> <SOL_classification> (460)
(C) high
> <smiles> (460)
c1ccc(C)c(C)n1
$$$$
2,4-dimethylpyridine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
M END
> <ID> (461)
580
> <NAME> (461)
2,4-dimethylpyridine
> <SOL> (461)
0.38
> <SOL_classification> (461)
(C) high
> <smiles> (461)
c1cc(C)cc(C)n1
$$$$
2,6-dimethylpyridine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 2 1 0
M END
> <ID> (462)
582
> <NAME> (462)
2,6-dimethylpyridine
> <SOL> (462)
0.45
> <SOL_classification> (462)
(C) high
> <smiles> (462)
Cc1cccc(C)n1
$$$$
3,4-dimethylpyridine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
M END
> <ID> (463)
583
> <NAME> (463)
3,4-dimethylpyridine
> <SOL> (463)
0.36
> <SOL_classification> (463)
(C) high
> <smiles> (463)
c1cc(C)c(C)cn1
$$$$
3,5-dimethylpyridine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
M END
> <ID> (464)
584
> <NAME> (464)
3,5-dimethylpyridine
> <SOL> (464)
0.38
> <SOL_classification> (464)
(C) high
> <smiles> (464)
c1c(C)cc(C)cn1
$$$$
quinoline
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 2 0
7 8 1 0
2 9 1 0
9 6 2 0
1 10 1 0
10 8 2 0
M END
> <ID> (465)
585
> <NAME> (465)
quinoline
> <SOL> (465)
-1.3
> <SOL_classification> (465)
(B) medium
> <smiles> (465)
n(c(c(ccc1)cc2)c1)c2
$$$$
2,2ﾴ-bipyridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 0.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
1 12 1 0
12 5 2 0
M END
> <ID> (466)
587
> <NAME> (466)
2,2ﾴ-bipyridine
> <SOL> (466)
-1.42
> <SOL_classification> (466)
(B) medium
> <smiles> (466)
n(c(ccc1)c(nccc2)c2)c1
$$$$
4,4ﾴ-bipyridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
1 12 1 0
12 5 2 0
M END
> <ID> (467)
588
> <NAME> (467)
4,4ﾴ-bipyridine
> <SOL> (467)
-1.54
> <SOL_classification> (467)
(B) medium
> <smiles> (467)
n(ccc(c1)c(ccnc2)c2)c1
$$$$
nicotine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2010 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
6 11 1 0
11 9 1 0
1 12 1 0
12 5 2 0
M END
> <ID> (468)
589
> <NAME> (468)
nicotine
> <SOL> (468)
0.79
> <SOL_classification> (468)
(C) high
> <smiles> (468)
n(cccc1C(N(CC2)C)C2)c1
$$$$
isoniazid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
M END
> <ID> (469)
590
> <NAME> (469)
isoniazid
> <SOL> (469)
0.01
> <SOL_classification> (469)
(C) high
> <smiles> (469)
NNC(=O)c1ccncc1
$$$$
nicotinamide
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID> (470)
592
> <NAME> (470)
nicotinamide
> <SOL> (470)
0.61
> <SOL_classification> (470)
(C) high
> <smiles> (470)
O=C(N)c(cccn1)c1
$$$$
3-pyridinemethanol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
1 8 1 0
8 5 2 0
M END
> <ID> (471)
593
> <NAME> (471)
3-pyridinemethanol
> <SOL> (471)
0.96
> <SOL_classification> (471)
(C) high
> <smiles> (471)
n(cccc1CO)c1
$$$$
2-pyrazinecarboxamide
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID> (472)
594
> <NAME> (472)
2-pyrazinecarboxamide
> <SOL> (472)
-0.91
> <SOL_classification> (472)
(C) high
> <smiles> (472)
O=C(N)c(nccn1)c1
$$$$
pyrimidine
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
1 6 1 0
6 5 2 0
M END
> <ID> (473)
595
> <NAME> (473)
pyrimidine
> <SOL> (473)
1.1
> <SOL_classification> (473)
(C) high
> <smiles> (473)
n(cccn1)c1
$$$$
3-methylindole
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
M END
> <ID> (474)
597
> <NAME> (474)
3-methylindole
> <SOL> (474)
-2.42
> <SOL_classification> (474)
(B) medium
> <smiles> (474)
c1ccc2c(C)cn(H)c2c1
$$$$
benzo(f)quinoline
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 4 1 0
14 9 1 0
M END
> <ID> (475)
598
> <NAME> (475)
benzo(f)quinoline
> <SOL> (475)
-3.36
> <SOL_classification> (475)
(A) low
> <smiles> (475)
c1ccc2c(c1)ccc3ncccc23
$$$$
benzotriazole
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 4 1 0
8 9 2 0
9 1 1 0
M END
> <ID> (476)
599
> <NAME> (476)
benzotriazole
> <SOL> (476)
-0.78
> <SOL_classification> (476)
(C) high
> <smiles> (476)
c1ccc2n(H)nnc2c1
$$$$
benzothiazole
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 4 1 0
8 9 2 0
9 1 1 0
M END
> <ID> (477)
600
> <NAME> (477)
benzothiazole
> <SOL> (477)
-1.5
> <SOL_classification> (477)
(B) medium
> <smiles> (477)
c1ccc2ncsc2c1
$$$$
thiophene
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 1 1 0
M END
> <ID> (478)
602
> <NAME> (478)
thiophene
> <SOL> (478)
-1.45
> <SOL_classification> (478)
(B) medium
> <smiles> (478)
s1cccc1
$$$$
biquinoline
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 -0.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5018 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7979 -3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0946 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0953 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 2 0
7 8 1 0
2 9 1 0
9 6 2 0
1 10 1 0
10 8 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
14 18 1 0
13 19 1 0
19 17 2 0
11 20 1 0
20 18 2 0
M END
> <ID> (479)
603
> <NAME> (479)
biquinoline
> <SOL> (479)
-5.4
> <SOL_classification> (479)
(A) low
> <smiles> (479)
n(c(c(ccc1)cc2)c1)c2c(nc(c(ccc3)c4)c3)c4
$$$$
indole
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 4 1 0
8 9 2 0
9 1 1 0
M END
> <ID> (480)
604
> <NAME> (480)
indole
> <SOL> (480)
-1.52
> <SOL_classification> (480)
(B) medium
> <smiles> (480)
c1ccc2ccn(H)c2c1
$$$$
8-quinolinol
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 2 0
7 8 1 0
2 9 1 0
9 6 2 0
9 10 1 0
1 11 1 0
11 8 2 0
M END
> <ID> (481)
605
> <NAME> (481)
8-quinolinol
> <SOL> (481)
-2.42
> <SOL_classification> (481)
(B) medium
> <smiles> (481)
n(c(c(ccc1)cc2)c1O)c2
$$$$
indazole
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 4 1 0
8 9 2 0
9 1 1 0
M END
> <ID> (482)
607
> <NAME> (482)
indazole
> <SOL> (482)
-2.16
> <SOL_classification> (482)
(B) medium
> <smiles> (482)
c2ccc1nncc1c2
$$$$
benzoxazole
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
2 8 1 0
8 7 2 0
1 9 1 0
9 4 2 0
M END
> <ID> (483)
608
> <NAME> (483)
benzoxazole
> <SOL> (483)
-1.16
> <SOL_classification> (483)
(B) medium
> <smiles> (483)
o(c(c(n1)ccc2)c2)c1
$$$$
pyridazine
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
1 6 1 0
6 5 2 0
M END
> <ID> (484)
609
> <NAME> (484)
pyridazine
> <SOL> (484)
1.1
> <SOL_classification> (484)
(C) high
> <smiles> (484)
n(nccc1)c1
$$$$
5-hydroxyquinoline
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
8 9 1 0
9 10 1 0
9 11 2 0
11 1 1 0
M END
> <ID> (485)
610
> <NAME> (485)
5-hydroxyquinoline
> <SOL> (485)
-2.54
> <SOL_classification> (485)
(B) medium
> <smiles> (485)
c1cc2ncccc2c(O)c1
$$$$
2-methylbenzimidazole
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
2 8 1 0
8 7 2 0
1 9 2 3
9 4 1 0
9 10 1 0
M END
> <ID> (486)
612
> <NAME> (486)
2-methylbenzimidazole
> <SOL> (486)
-1.96
> <SOL_classification> (486)
(B) medium
> <smiles> (486)
N(c(c(N1(H))ccc2)c2)=C1C
$$$$
3-methylthiophene
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 3
3 4 1 0
4 5 1 0
5 6 2 3
6 1 1 0
M END
> <ID> (487)
613
> <NAME> (487)
3-methylthiophene
> <SOL> (487)
-2.39
> <SOL_classification> (487)
(B) medium
> <smiles> (487)
C1(C)=CSC=C1
$$$$
2-ethylthiophene
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 2 3
7 1 1 0
M END
> <ID> (488)
614
> <NAME> (488)
2-ethylthiophene
> <SOL> (488)
-2.59
> <SOL_classification> (488)
(B) medium
> <smiles> (488)
C1=CSC(CC)=C1
$$$$
3-hydroxy-5-methylisoxazole
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 2 1 0
M END
> <ID> (489)
615
> <NAME> (489)
3-hydroxy-5-methylisoxazole
> <SOL> (489)
-0.07
> <SOL_classification> (489)
(C) high
> <smiles> (489)
Cc1cc(O)no1
$$$$
phenylbutazone
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
6.1467 -1.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
7 12 1 0
12 11 2 0
3 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
13 18 1 0
18 17 2 0
2 19 1 0
19 5 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
M END
> <ID> (490)
617
> <NAME> (490)
phenylbutazone
> <SOL> (490)
-3.81
> <SOL_classification> (490)
(A) low
> <smiles> (490)
O=C(N(N(C1=O)c(cccc2)c2)c(cccc3)c3)C1CCCC
$$$$
cocaine
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
3.9179 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 -2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -5.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 -4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 5 1 0
11 12 1 0
12 8 1 0
12 13 1 0
6 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
M END
> <ID> (491)
618
> <NAME> (491)
cocaine
> <SOL> (491)
-2.23
> <SOL_classification> (491)
(B) medium
> <smiles> (491)
COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3
$$$$
imipramine
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 7 1 0
21 16 1 0
M END
> <ID> (492)
619
> <NAME> (492)
imipramine
> <SOL> (492)
-4.19
> <SOL_classification> (492)
(A) low
> <smiles> (492)
CN(C)CCCN2c1ccccc1CCc3ccccc23
$$$$
chlorpromazine
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
21 7 1 0
21 15 1 0
M END
> <ID> (493)
620
> <NAME> (493)
chlorpromazine
> <SOL> (493)
-5.01
> <SOL_classification> (493)
(A) low
> <smiles> (493)
CN(C)CCCN2c1ccccc1Sc3ccc(Cl)cc23
$$$$
cyclobarbital
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 3 1 0
10 11 2 0
3 12 1 0
12 13 2 3
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 12 1 0
M END
> <ID> (494)
622
> <NAME> (494)
cyclobarbital
> <SOL> (494)
-2.17
> <SOL_classification> (494)
(B) medium
> <smiles> (494)
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
$$$$
allobarbital
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
4 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 4 1 0
14 15 2 0
M END
> <ID> (495)
623
> <NAME> (495)
allobarbital
> <SOL> (495)
-2.06
> <SOL_classification> (495)
(B) medium
> <smiles> (495)
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
$$$$
pencillamine
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
M END
> <ID> (496)
624
> <NAME> (496)
pencillamine
> <SOL> (496)
-0.13
> <SOL_classification> (496)
(C) high
> <smiles> (496)
CC(C)(S)C(N)C(O)=O
$$$$
haloperidol
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
2.3238 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4990 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4969 -0.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8003 1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0994 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3984 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4377 3.5886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0995 3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8004 2.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 -6.4291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 11 1 0
5 18 1 0
18 19 1 0
19 2 1 0
2 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 20 1 0
M END
> <ID> (497)
625
> <NAME> (497)
haloperidol
> <SOL> (497)
-4.43
> <SOL_classification> (497)
(A) low
> <smiles> (497)
OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3
$$$$
hexabarital
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 -2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 -4.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 2 3
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 10 1 0
8 16 1 0
16 2 1 0
16 17 2 0
M END
> <ID> (498)
627
> <NAME> (498)
hexabarital
> <SOL> (498)
-2.74
> <SOL_classification> (498)
(B) medium
> <smiles> (498)
CN2C(=O)NC(=O)C(C)(C1=CCCCC1)C2=O
$$$$
DES
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8378 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
8 14 1 0
14 13 2 0
7 15 1 0
15 16 1 0
6 17 1 0
17 18 1 0
5 19 1 0
2 20 1 0
20 19 2 0
M END
> <ID> (499)
628
> <NAME> (499)
DES
> <SOL> (499)
-4.35
> <SOL_classification> (499)
(A) low
> <smiles> (499)
Oc(ccc(C(=C(c(ccc(O)c1)c1)CC)CC)c2)c2
$$$$
chloramphenicol
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 -4.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 -5.4127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
10 14 1 0
7 15 1 0
15 14 2 0
4 16 1 0
16 17 1 0
2 18 1 0
18 19 1 0
18 20 1 0
M CHG 2 11 1 12 -1
M END
> <ID> (500)
629
> <NAME> (500)
chloramphenicol
> <SOL> (500)
-2.11
> <SOL_classification> (500)
(B) medium
> <smiles> (500)
O=C(NC(C(O)c(ccc(N(=O)=O)c1)c1)CO)C(Cl)Cl
$$$$
strychnine
RDKit 2D
25 31 0 0 0 0 0 0 0 0999 V2000
-0.5227 -3.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 3.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -1.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
11 17 2 3
17 16 1 0
7 18 1 0
18 12 1 0
6 19 1 0
19 9 1 0
5 20 1 0
20 21 2 0
21 22 1 0
4 23 1 0
23 22 2 0
3 24 1 0
24 6 1 0
24 13 1 0
2 25 1 0
25 14 1 0
M END
> <ID> (501)
630
> <NAME> (501)
strychnine
> <SOL> (501)
-3.32
> <SOL_classification> (501)
(A) low
> <smiles> (501)
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)ccc7)c7)C14)C5
$$$$
barbital
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.5630 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 3 1 0
12 13 2 0
M END
> <ID> (502)
632
> <NAME> (502)
barbital
> <SOL> (502)
-1.39
> <SOL_classification> (502)
(B) medium
> <smiles> (502)
CCC1(CC)C(=O)NC(=O)NC1=O
$$$$
meprobamate
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
5 9 1 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
2 15 1 0
M END
> <ID> (503)
633
> <NAME> (503)
meprobamate
> <SOL> (503)
-1.67
> <SOL_classification> (503)
(B) medium
> <smiles> (503)
O=C(OCC(CCC)(C)COC(=O)N)N
$$$$
sulfamethazine
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
7 11 1 0
5 12 1 0
12 9 2 0
2 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
13 19 1 0
19 18 2 0
M END
> <ID> (504)
634
> <NAME> (504)
sulfamethazine
> <SOL> (504)
-2.27
> <SOL_classification> (504)
(B) medium
> <smiles> (504)
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2
$$$$
aminopyrine
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 -3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -6.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -7.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -6.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 -3.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
10 14 2 3
14 15 1 0
14 16 1 0
16 7 1 0
16 17 1 0
M END
> <ID> (505)
635
> <NAME> (505)
aminopyrine
> <SOL> (505)
-0.63
> <SOL_classification> (505)
(C) high
> <smiles> (505)
c1ccccc1N2C(=O)C(N(C)C)=C(C)N2C
$$$$
promazine
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
12 19 1 0
19 4 1 0
19 20 2 0
20 1 1 0
M END
> <ID> (506)
637
> <NAME> (506)
promazine
> <SOL> (506)
-4.3
> <SOL_classification> (506)
(A) low
> <smiles> (506)
c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
$$$$
hydrochlorthiazide
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 2 0
8 15 1 0
15 12 1 0
6 16 1 0
5 17 1 0
17 15 2 0
M END
> <ID> (507)
638
> <NAME> (507)
hydrochlorthiazide
> <SOL> (507)
-2.62
> <SOL_classification> (507)
(B) medium
> <smiles> (507)
O=S(=O)(N)c(c(cc(NCNS1(=O)=O)c12)Cl)c2
$$$$
chlorothiazide
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-3.9101 2.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 3
11 12 1 0
12 13 1 0
13 14 2 0
13 15 2 0
13 16 1 0
16 9 1 0
16 17 2 0
17 5 1 0
M END
> <ID> (508)
639
> <NAME> (508)
chlorothiazide
> <SOL> (508)
-3.05
> <SOL_classification> (508)
(A) low
> <smiles> (508)
NS(=O)(=O)c1c(Cl)cc2N=CNS(=O)(=O)c2c1
$$$$
procaine
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 -5.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5293 -5.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 1 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
11 17 1 0
17 16 2 0
M END
> <ID> (509)
640
> <NAME> (509)
procaine
> <SOL> (509)
-1.4
> <SOL_classification> (509)
(B) medium
> <smiles> (509)
O=C(OCCN(CC)CC)c(ccc(N)c1)c1
$$$$
promethazine
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 5.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
12 19 1 0
19 4 1 0
19 20 2 0
20 1 1 0
M END
> <ID> (510)
642
> <NAME> (510)
promethazine
> <SOL> (510)
-4.26
> <SOL_classification> (510)
(A) low
> <smiles> (510)
c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
$$$$
niridazole
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -2.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -4.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -3.6127 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 -6.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -6.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 7 1 0
10 12 1 0
12 13 1 0
12 14 2 0
M CHG 2 12 1 13 -1
M END
> <ID> (511)
643
> <NAME> (511)
niridazole
> <SOL> (511)
-3.22
> <SOL_classification> (511)
(A) low
> <smiles> (511)
O=C1NCCN1c2ncc(s2)N(=O)=O
$$$$
phenacetin
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
8 12 1 0
12 13 2 0
13 5 1 0
M END
> <ID> (512)
644
> <NAME> (512)
phenacetin
> <SOL> (512)
-2.37
> <SOL_classification> (512)
(B) medium
> <smiles> (512)
CC(=O)Nc1ccc(OCC)cc1
$$$$
sulfanilamide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
5 11 1 0
11 10 2 0
M END
> <ID> (513)
645
> <NAME> (513)
sulfanilamide
> <SOL> (513)
-1.36
> <SOL_classification> (513)
(B) medium
> <smiles> (513)
O=S(=O)(N)c(ccc(N)c1)c1
$$$$
fluphenazine
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
8.8927 8.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 11 1 0
24 19 1 0
22 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
7 29 1 0
29 30 1 0
30 4 1 0
M END
> <ID> (514)
647
> <NAME> (514)
fluphenazine
> <SOL> (514)
-4.15
> <SOL_classification> (514)
(A) low
> <smiles> (514)
OCCN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
$$$$
tubercidin
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 2.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 4.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 5.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 4.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 5.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 6.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1776 3.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 1 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
18 11 1 0
18 19 1 0
M END
> <ID> (515)
648
> <NAME> (515)
tubercidin
> <SOL> (515)
-1.95
> <SOL_classification> (515)
(B) medium
> <smiles> (515)
c12ncnc(N)c1ccn2C3OC(CO)C(O)C3(O)
$$$$
sulfathiozole
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
M END
> <ID> (516)
649
> <NAME> (516)
sulfathiozole
> <SOL> (516)
-2.43
> <SOL_classification> (516)
(B) medium
> <smiles> (516)
c1cc(N)ccc1S(=O)(=O)Nc2nccs2
$$$$
pentobarbital
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
0.5488 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 6 1 0
15 16 2 0
M END
> <ID> (517)
650
> <NAME> (517)
pentobarbital
> <SOL> (517)
-2.52
> <SOL_classification> (517)
(B) medium
> <smiles> (517)
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
$$$$
aprobarbital
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
2.9529 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
4 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 4 1 0
14 15 2 0
M END
> <ID> (518)
652
> <NAME> (518)
aprobarbital
> <SOL> (518)
-1.71
> <SOL_classification> (518)
(B) medium
> <smiles> (518)
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
$$$$
thiamylal
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 2 1 0
9 10 1 0
10 11 1 0
11 12 2 0
9 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID> (519)
653
> <NAME> (519)
thiamylal
> <SOL> (519)
-3.46
> <SOL_classification> (519)
(A) low
> <smiles> (519)
O=C1NC(=S)NC(=O)C1(CC=C)C(C)CCC
$$$$
5-butyl-5-ethylbarbituric_acid
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
6.2271 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 5 1 0
14 15 2 0
M END
> <ID> (520)
654
> <NAME> (520)
5-butyl-5-ethylbarbituric_acid
> <SOL> (520)
-1.64
> <SOL_classification> (520)
(B) medium
> <smiles> (520)
CCCCC1(CC)C(=O)NC(=O)NC1=O
$$$$
carbromal
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -0.6002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
6 10 1 0
10 11 1 0
2 12 1 0
M END
> <ID> (521)
655
> <NAME> (521)
carbromal
> <SOL> (521)
-2.68
> <SOL_classification> (521)
(B) medium
> <smiles> (521)
O=C(NC(=O)C(Br)(CC)CC)N
$$$$
phthalimide
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
2 11 1 0
11 6 1 0
11 10 2 0
M END
> <ID> (522)
658
> <NAME> (522)
phthalimide
> <SOL> (522)
-2.61
> <SOL_classification> (522)
(B) medium
> <smiles> (522)
O=C(NC(=O)c1cccc2)c12
$$$$
coumarin
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 3 2 0
9 10 1 0
10 11 2 0
11 1 1 0
M END
> <ID> (523)
659
> <NAME> (523)
coumarin
> <SOL> (523)
-1.89
> <SOL_classification> (523)
(B) medium
> <smiles> (523)
c1cc2OC(=O)C=Cc2cc1
$$$$
sulfaethidole
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
8.2292 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7450 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 -4.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 -5.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -5.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -3.1278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 11 1 0
6 18 1 0
18 3 1 0
M END
> <ID> (524)
660
> <NAME> (524)
sulfaethidole
> <SOL> (524)
-1.94
> <SOL_classification> (524)
(B) medium
> <smiles> (524)
CCc2nnc(NS(=O)(=O)c1ccc(N)cc1)s2
$$$$
eugenol
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
2 11 1 0
11 7 2 0
1 12 1 0
M END
> <ID> (525)
661
> <NAME> (525)
eugenol
> <SOL> (525)
-1.56
> <SOL_classification> (525)
(B) medium
> <smiles> (525)
O(c(c(O)ccc1CC=C)c1)C
$$$$
phenallymal
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 -2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 -3.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -5.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -6.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 -5.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 -4.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -4.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
7 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 7 1 0
17 18 2 0
M END
> <ID> (526)
663
> <NAME> (526)
phenallymal
> <SOL> (526)
-2.18
> <SOL_classification> (526)
(B) medium
> <smiles> (526)
c1ccccc1C2(CC=C)C(=O)NC(=O)NC2=O
$$$$
trifluoperazine
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
6.2917 8.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 9 1 0
22 17 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
5 27 1 0
27 28 1 0
28 2 1 0
M END
> <ID> (527)
664
> <NAME> (527)
trifluoperazine
> <SOL> (527)
-4.52
> <SOL_classification> (527)
(A) low
> <smiles> (527)
CN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
$$$$
sulfadimethoxine
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -8.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -9.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -8.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 -7.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
21 12 1 0
M END
> <ID> (528)
665
> <NAME> (528)
sulfadimethoxine
> <SOL> (528)
-2.96
> <SOL_classification> (528)
(B) medium
> <smiles> (528)
c1cc(N)ccc1S(=O)(=O)Nc2nc(OC)nc(OC)c2
$$$$
primidone
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 3 1 0
9 10 2 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID> (529)
666
> <NAME> (529)
primidone
> <SOL> (529)
-2.64
> <SOL_classification> (529)
(B) medium
> <smiles> (529)
CCC1(C(=O)NCNC1=O)c2ccccc2
$$$$
oxyphenbutazone
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 -1.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 5 1 0
10 11 2 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
8 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
M END
> <ID> (530)
668
> <NAME> (530)
oxyphenbutazone
> <SOL> (530)
-3.73
> <SOL_classification> (530)
(A) low
> <smiles> (530)
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
$$$$
trichlormethiazide
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -0.8949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.6964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 2 0
10 15 1 0
15 16 1 0
15 17 1 0
8 18 1 0
18 12 1 0
6 19 1 0
5 20 1 0
20 18 2 0
M END
> <ID> (531)
669
> <NAME> (531)
trichlormethiazide
> <SOL> (531)
-2.68
> <SOL_classification> (531)
(B) medium
> <smiles> (531)
O=S(=O)(N)c(c(cc(NC(NS1(=O)=O)C(Cl)Cl)c12)Cl)c2
$$$$
lidocaine
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
10 11 1 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 1 0
M END
> <ID> (532)
670
> <NAME> (532)
lidocaine
> <SOL> (532)
-1.76
> <SOL_classification> (532)
(B) medium
> <smiles> (532)
O=C(Nc(c(ccc1)C)c1C)CN(CC)CC
$$$$
sulfanilacetamide
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
6.2384 -0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
7 13 1 0
13 12 2 0
2 14 1 0
M END
> <ID> (533)
671
> <NAME> (533)
sulfanilacetamide
> <SOL> (533)
-1.23
> <SOL_classification> (533)
(B) medium
> <smiles> (533)
O=C(NS(=O)(=O)c(ccc(N)c1)c1)C
$$$$
erythritol
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
M END
> <ID> (534)
673
> <NAME> (534)
erythritol
> <SOL> (534)
0.7
> <SOL_classification> (534)
(C) high
> <smiles> (534)
OCC(O)C(O)CO
$$$$
ephedrine
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
M END
> <ID> (535)
674
> <NAME> (535)
ephedrine
> <SOL> (535)
-0.42
> <SOL_classification> (535)
(C) high
> <smiles> (535)
OC(c(cccc1)c1)C(NC)C
$$$$
allopurinol
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
9 10 1 0
10 1 2 0
M END
> <ID> (536)
675
> <NAME> (536)
allopurinol
> <SOL> (536)
-2.38
> <SOL_classification> (536)
(B) medium
> <smiles> (536)
c1nc(O)c2cnnc2n1
$$$$
carbutamide
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
12 18 1 0
18 17 2 0
M END
> <ID> (537)
676
> <NAME> (537)
carbutamide
> <SOL> (537)
-2.18
> <SOL_classification> (537)
(B) medium
> <smiles> (537)
O=C(NCCCC)NS(=O)(=O)c(ccc(N)c1)c1
$$$$
metoclopramide
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
10.1394 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7608 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 11 1 0
18 19 1 0
19 20 1 0
M END
> <ID> (538)
678
> <NAME> (538)
metoclopramide
> <SOL> (538)
-3.18
> <SOL_classification> (538)
(A) low
> <smiles> (538)
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
$$$$
metronidazole
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 0.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
5 9 1 0
9 2 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M CHG 2 6 1 7 -1
M END
> <ID> (539)
679
> <NAME> (539)
metronidazole
> <SOL> (539)
-1.26
> <SOL_classification> (539)
(B) medium
> <smiles> (539)
Cc1ncc(N(=O)=O)n1CCO
$$$$
ethoxyzolamide
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-4.6688 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0351 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 -0.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 0.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 7 1 0
11 12 2 0
12 4 1 0
9 13 1 0
13 14 1 0
13 15 2 0
13 16 2 0
M END
> <ID> (540)
680
> <NAME> (540)
ethoxyzolamide
> <SOL> (540)
-3.81
> <SOL_classification> (540)
(A) low
> <smiles> (540)
CCOc2ccc1nc(sc1c2)S(N)(=O)=O
$$$$
heptabarbital
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
2.7734 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 1.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 2.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 0.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 -2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 3 1 0
10 11 2 0
3 12 1 0
12 13 2 3
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 12 1 0
M END
> <ID> (541)
681
> <NAME> (541)
heptabarbital
> <SOL> (541)
-3
> <SOL_classification> (541)
(A) low
> <smiles> (541)
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
$$$$
eriodictyol
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 4.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5333 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 11 1 0
10 19 1 0
19 20 1 0
20 6 1 0
20 21 2 0
21 2 1 0
M END
> <ID> (542)
683
> <NAME> (542)
eriodictyol
> <SOL> (542)
-3.62
> <SOL_classification> (542)
(A) low
> <smiles> (542)
Oc1cc(O)c2C(=O)CC(c3cc(O)c(O)cc3)Oc2c1
$$$$
sulfaperine
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <ID> (543)
684
> <NAME> (543)
sulfaperine
> <SOL> (543)
-2.82
> <SOL_classification> (543)
(B) medium
> <smiles> (543)
c1cc(N)ccc1S(=O)(=O)Nc2ncc(C)cn2
$$$$
sulfameter
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -9.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 -10.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 2 0
19 12 1 0
M END
> <ID> (544)
685
> <NAME> (544)
sulfameter
> <SOL> (544)
-2.58
> <SOL_classification> (544)
(B) medium
> <smiles> (544)
c1cc(N)ccc1S(=O)(=O)Nc2ncc(OC)cn2
$$$$
tolcyclamide
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 -8.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 -9.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -10.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 -9.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 -8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 15 1 0
M END
> <ID> (545)
686
> <NAME> (545)
tolcyclamide
> <SOL> (545)
-4.21
> <SOL_classification> (545)
(A) low
> <smiles> (545)
c1cc(C)ccc1S(=O)(=O)NC(=O)NC2CCCCC2
$$$$
trimethoprim
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 3.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9486 5.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 5.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 5.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 7 1 0
13 14 1 0
5 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 2 0
19 3 1 0
19 20 1 0
20 21 1 0
M END
> <ID> (546)
688
> <NAME> (546)
trimethoprim
> <SOL> (546)
-2.86
> <SOL_classification> (546)
(B) medium
> <smiles> (546)
COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC
$$$$
lorazepam
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
4.1404 -0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 -3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 -2.3686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 -1.3662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 2 0
18 12 1 0
18 19 1 0
19 20 1 0
20 2 1 0
20 21 2 0
M END
> <ID> (547)
689
> <NAME> (547)
lorazepam
> <SOL> (547)
-3.6
> <SOL_classification> (547)
(A) low
> <smiles> (547)
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
$$$$
tolazamide
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
11.0482 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8788 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8563 -6.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3946 -5.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 -4.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4396 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4929 -3.9285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 -4.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 -3.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -2.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 -3.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 -0.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 15 1 0
M END
> <ID> (548)
690
> <NAME> (548)
tolazamide
> <SOL> (548)
-3.68
> <SOL_classification> (548)
(A) low
> <smiles> (548)
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2
$$$$
nitrapyrin
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.9011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.7004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.1009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
2 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
1 10 1 0
10 5 2 0
10 11 1 0
M END
> <ID> (549)
691
> <NAME> (549)
nitrapyrin
> <SOL> (549)
-3.76
> <SOL_classification> (549)
(A) low
> <smiles> (549)
n(c(ccc1)C(Cl)(Cl)Cl)c1Cl
$$$$
kasugamycin
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 7 1 0
M END
> <ID> (550)
693
> <NAME> (550)
kasugamycin
> <SOL> (550)
-2.93
> <SOL_classification> (550)
(B) medium
> <smiles> (550)
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
$$$$
flurbiprofen
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 -8.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -9.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -7.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
11 17 1 0
17 18 2 0
18 7 1 0
M END
> <ID> (551)
694
> <NAME> (551)
flurbiprofen
> <SOL> (551)
-4.49
> <SOL_classification> (551)
(A) low
> <smiles> (551)
c1ccccc1c2c(F)cc(C(C)C(=O)O)cc2
$$$$
ditalimfos
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
6.9131 2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8236 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0351 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -0.9974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6171 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 -1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 9 1 0
18 19 2 0
M END
> <ID> (552)
695
> <NAME> (552)
ditalimfos
> <SOL> (552)
-3.35
> <SOL_classification> (552)
(A) low
> <smiles> (552)
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
$$$$
carboxin
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID> (553)
696
> <NAME> (553)
carboxin
> <SOL> (553)
-3.14
> <SOL_classification> (553)
(A) low
> <smiles> (553)
CC1=C(SCCO1)C(=O)Nc2ccccc2
$$$$
chlordimenform
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 6 1 0
12 13 1 0
M END
> <ID> (554)
698
> <NAME> (554)
chlordimenform
> <SOL> (554)
-2.86
> <SOL_classification> (554)
(B) medium
> <smiles> (554)
CN(C)C=Nc1ccc(Cl)cc1C
$$$$
nifuroxime
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 0.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -3.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
2 6 2 0
6 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 3
10 11 1 0
M CHG 2 3 1 4 -1
M END
> <ID> (555)
699
> <NAME> (555)
nifuroxime
> <SOL> (555)
-2.19
> <SOL_classification> (555)
(B) medium
> <smiles> (555)
o1c(N(=O)(=O))ccc1C=NO
$$$$
dioxacarb
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 -3.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 12 1 0
M END
> <ID> (556)
700
> <NAME> (556)
dioxacarb
> <SOL> (556)
-1.57
> <SOL_classification> (556)
(B) medium
> <smiles> (556)
CNC(=O)Oc1ccccc1C2OCCO2
$$$$
ibuprofen
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
5 14 1 0
14 9 2 0
4 15 1 0
M END
> <ID> (557)
701
> <NAME> (557)
ibuprofen
> <SOL> (557)
-3.99
> <SOL_classification> (557)
(A) low
> <smiles> (557)
O=C(O)C(c(ccc(c1)CC(C)C)c1)C
$$$$
naprosyn
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 -1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 3 1 0
8 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
M END
> <ID> (558)
703
> <NAME> (558)
naprosyn
> <SOL> (558)
-4.16
> <SOL_classification> (558)
(A) low
> <smiles> (558)
COc2ccc1cc(ccc1c2)C(C)C(O)=O
$$$$
benznidazole
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -7.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1435 -8.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -6.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 -9.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 -9.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
13 17 2 3
17 18 1 0
18 19 2 3
19 12 1 0
M CHG 2 14 1 15 -1
M END
> <ID> (559)
704
> <NAME> (559)
benznidazole
> <SOL> (559)
-2.81
> <SOL_classification> (559)
(B) medium
> <smiles> (559)
c1ccccc1CNC(=O)CN2C(N(=O)=O)=NC=C2
$$$$
fenbufen
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 -8.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -10.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 -11.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 -9.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
10 18 1 0
18 19 2 0
19 7 1 0
M END
> <ID> (560)
705
> <NAME> (560)
fenbufen
> <SOL> (560)
-5.06
> <SOL_classification> (560)
(A) low
> <smiles> (560)
c1ccccc1c2ccc(C(=O)CCC(=O)O)cc2
$$$$
minoxidil
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
15 7 1 0
M CHG 2 11 1 12 -1
M END
> <ID> (561)
706
> <NAME> (561)
minoxidil
> <SOL> (561)
-1.98
> <SOL_classification> (561)
(B) medium
> <smiles> (561)
C1CCCCN1c2nc(N)n(=O)c(N)c2
$$$$
tetroxoprim
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 -6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 -5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -7.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -8.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -9.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0387 -10.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -11.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -5.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
14 20 1 0
20 21 1 0
21 22 1 0
20 23 2 0
23 9 1 0
7 24 2 0
24 1 1 0
M END
> <ID> (562)
708
> <NAME> (562)
tetroxoprim
> <SOL> (562)
-2.1
> <SOL_classification> (562)
(B) medium
> <smiles> (562)
n1c(N)nc(N)c(Cc2cc(OC)c(OCCOC)c(OC)c2)c1
$$$$
sufentanil
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -2.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 -4.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 -5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -6.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -5.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 2 3
9 10 1 0
10 6 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 1 1 0
13 14 1 0
14 15 1 0
15 16 1 0
13 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
17 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
M END
> <ID> (563)
709
> <NAME> (563)
sufentanil
> <SOL> (563)
-3.71
> <SOL_classification> (563)
(A) low
> <smiles> (563)
C1CN(CCC2=CC=CS2)CCC1(COC)N(C(=O)CC)c3ccccc3
$$$$
flutriafol
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-0.0500 -3.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 -5.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -3.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 -4.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4969 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
7 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
21 22 1 0
M END
> <ID> (564)
710
> <NAME> (564)
flutriafol
> <SOL> (564)
-3.37
> <SOL_classification> (564)
(A) low
> <smiles> (564)
n1cncn1CC(O)(c2ccc(F)cc2)c3ccccc3F
$$$$
5-fluorouracil
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 2 3
9 1 1 0
M END
> <ID> (565)
711
> <NAME> (565)
5-fluorouracil
> <SOL> (565)
-1.07
> <SOL_classification> (565)
(B) medium
> <smiles> (565)
N1C(=O)NC(=O)C(F)=C1
$$$$
2-(1H)quinolinone
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 4 1 0
10 11 2 0
11 1 1 0
M END
> <ID> (566)
713
> <NAME> (566)
2-(1H)quinolinone
> <SOL> (566)
-2.14
> <SOL_classification> (566)
(B) medium
> <smiles> (566)
c1ccc2C=CC(=O)N(H)c2c1
$$$$
methyl_hydrazine
RDKit 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M END
> <ID> (567)
714
> <NAME> (567)
methyl_hydrazine
> <SOL> (567)
1.34
> <SOL_classification> (567)
(C) high
> <smiles> (567)
CNN
$$$$
5-methyluracil
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 1 1 0
M END
> <ID> (568)
715
> <NAME> (568)
5-methyluracil
> <SOL> (568)
-1.52
> <SOL_classification> (568)
(B) medium
> <smiles> (568)
C1=C(C)C(=O)NC(=O)N1
$$$$
uracil
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 1 1 0
M END
> <ID> (569)
716
> <NAME> (569)
uracil
> <SOL> (569)
-1.48
> <SOL_classification> (569)
(B) medium
> <smiles> (569)
C1=CC(=O)NC(=O)N1
$$$$
2-ethyl-2-phenylgluterimide
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.2707 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 3 1 0
9 10 2 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID> (570)
718
> <NAME> (570)
2-ethyl-2-phenylgluterimide
> <SOL> (570)
-2.34
> <SOL_classification> (570)
(B) medium
> <smiles> (570)
CCC1(CCC(=O)NC1=O)c2ccccc2
$$$$
N-nitrosopiperidine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 7 1 0
M END
> <ID> (571)
719
> <NAME> (571)
N-nitrosopiperidine
> <SOL> (571)
-0.17
> <SOL_classification> (571)
(C) high
> <smiles> (571)
O=NN(CCCC1)C1
$$$$
azobenzene
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
1 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
9 14 1 0
14 13 2 0
M END
> <ID> (572)
720
> <NAME> (572)
azobenzene
> <SOL> (572)
-4.45
> <SOL_classification> (572)
(A) low
> <smiles> (572)
N(=Nc(cccc1)c1)c(cccc2)c2
$$$$
N-methylmorpholine
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
1 7 1 0
7 5 1 0
M END
> <ID> (573)
721
> <NAME> (573)
N-methylmorpholine
> <SOL> (573)
1
> <SOL_classification> (573)
(C) high
> <smiles> (573)
O(CCN(C1)C)C1
$$$$
piperidine
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID> (574)
723
> <NAME> (574)
piperidine
> <SOL> (574)
1.07
> <SOL_classification> (574)
(C) high
> <smiles> (574)
N(CCCC1)C1
$$$$
morpholine
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID> (575)
724
> <NAME> (575)
morpholine
> <SOL> (575)
1.06
> <SOL_classification> (575)
(C) high
> <smiles> (575)
O(CCNC1)C1
$$$$
pyrrolidine
RDKit 2D
5 5 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
1 5 1 0
5 4 1 0
M END
> <ID> (576)
725
> <NAME> (576)
pyrrolidine
> <SOL> (576)
1.15
> <SOL_classification> (576)
(C) high
> <smiles> (576)
N(CCC1)C1
$$$$
2-cyanoguanidine
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 3 0
2 6 1 0
M END
> <ID> (577)
726
> <NAME> (577)
2-cyanoguanidine
> <SOL> (577)
-0.31
> <SOL_classification> (577)
(C) high
> <smiles> (577)
NC(=NC(#N))N
$$$$
1-methyluracil
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 1 1 0
8 9 1 0
M END
> <ID> (578)
728
> <NAME> (578)
1-methyluracil
> <SOL> (578)
-0.8
> <SOL_classification> (578)
(C) high
> <smiles> (578)
C1=CC(=O)NC(=O)N1C
$$$$
pyrrolidone
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 5 1 0
M END
> <ID> (579)
729
> <NAME> (579)
pyrrolidone
> <SOL> (579)
1.07
> <SOL_classification> (579)
(C) high
> <smiles> (579)
O=C(NCC1)C1
$$$$
N-methylpiperidine
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
1 7 1 0
M END
> <ID> (580)
730
> <NAME> (580)
N-methylpiperidine
> <SOL> (580)
0.23
> <SOL_classification> (580)
(C) high
> <smiles> (580)
N(CCCC1)(C1)C
$$$$
N-methyl-2-pyridone
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 3
8 2 1 0
M END
> <ID> (581)
731
> <NAME> (581)
N-methyl-2-pyridone
> <SOL> (581)
0.96
> <SOL_classification> (581)
(C) high
> <smiles> (581)
CN1C(=O)C=CC=C1
$$$$
acrylonitrile
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 -0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 3 0
M END
> <ID> (582)
733
> <NAME> (582)
acrylonitrile
> <SOL> (582)
0.15
> <SOL_classification> (582)
(C) high
> <smiles> (582)
C=CC#N
$$$$
benzonitrile
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 3 0
M END
> <ID> (583)
734
> <NAME> (583)
benzonitrile
> <SOL> (583)
-1
> <SOL_classification> (583)
(B) medium
> <smiles> (583)
c1ccccc1C#N
$$$$
phthalonitrile
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6380 -2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 3 0
4 7 1 0
7 8 2 0
8 9 1 0
3 10 1 0
10 9 2 0
M END
> <ID> (584)
735
> <NAME> (584)
phthalonitrile
> <SOL> (584)
-2.38
> <SOL_classification> (584)
(B) medium
> <smiles> (584)
N#Cc(c(C#N)ccc1)c1
$$$$
hydrazobenzene
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
1 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
9 14 1 0
14 13 2 0
M END
> <ID> (585)
736
> <NAME> (585)
hydrazobenzene
> <SOL> (585)
-2.92
> <SOL_classification> (585)
(B) medium
> <smiles> (585)
N(Nc(cccc1)c1)c(cccc2)c2
$$$$
4-aminophenol
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
2 8 1 0
8 7 2 0
M END
> <ID> (586)
738
> <NAME> (586)
4-aminophenol
> <SOL> (586)
-0.8
> <SOL_classification> (586)
(C) high
> <smiles> (586)
Oc(ccc(N)c1)c1
$$$$
2-aminobenzoic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (587)
739
> <NAME> (587)
2-aminobenzoic_acid
> <SOL> (587)
-1.52
> <SOL_classification> (587)
(B) medium
> <smiles> (587)
c1cccc(N)c1C(=O)O
$$$$
4-aminobenzoic_acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
M END
> <ID> (588)
740
> <NAME> (588)
4-aminobenzoic_acid
> <SOL> (588)
-0.4
> <SOL_classification> (588)
(C) high
> <smiles> (588)
O=C(O)c(ccc(N)c1)c1
$$$$
O-methyl_carbamate
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
M END
> <ID> (589)
741
> <NAME> (589)
O-methyl_carbamate
> <SOL> (589)
0.97
> <SOL_classification> (589)
(C) high
> <smiles> (589)
O=C(OC)N
$$$$
O-butyl_carbamate
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
M END
> <ID> (590)
743
> <NAME> (590)
O-butyl_carbamate
> <SOL> (590)
-0.66
> <SOL_classification> (590)
(C) high
> <smiles> (590)
O=C(OCCCC)N
$$$$
O-isobutyl_carbamate
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
2 8 1 0
M END
> <ID> (591)
744
> <NAME> (591)
O-isobutyl_carbamate
> <SOL> (591)
-0.3
> <SOL_classification> (591)
(C) high
> <smiles> (591)
O=C(OCC(C)C)N
$$$$
O-t-butyl_carbamate
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
M END
> <ID> (592)
745
> <NAME> (592)
O-t-butyl_carbamate
> <SOL> (592)
0.1
> <SOL_classification> (592)
(C) high
> <smiles> (592)
O=C(OC(C)(C)C)N
$$$$
O-benzyl_carbamate
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
2 11 1 0
M END
> <ID> (593)
746
> <NAME> (593)
O-benzyl_carbamate
> <SOL> (593)
-0.35
> <SOL_classification> (593)
(C) high
> <smiles> (593)
O=C(OCc1ccccc1)N
$$$$
urea
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
M END
> <ID> (594)
748
> <NAME> (594)
urea
> <SOL> (594)
0.96
> <SOL_classification> (594)
(C) high
> <smiles> (594)
NC(=O)N
$$$$
hydroxyurea
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (595)
749
> <NAME> (595)
hydroxyurea
> <SOL> (595)
1.12
> <SOL_classification> (595)
(C) high
> <smiles> (595)
O=C(N)NO
$$$$
1-nitroso-1-methylurea
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
M END
> <ID> (596)
750
> <NAME> (596)
1-nitroso-1-methylurea
> <SOL> (596)
-0.85
> <SOL_classification> (596)
(C) high
> <smiles> (596)
O=C(N)N(C)N=O
$$$$
1-nitroso-1-ethylurea
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
M END
> <ID> (597)
751
> <NAME> (597)
1-nitroso-1-ethylurea
> <SOL> (597)
-0.96
> <SOL_classification> (597)
(C) high
> <smiles> (597)
O=C(N)N(CC)N=O
$$$$
tetramethylurea
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
2 6 1 0
6 7 1 0
6 8 1 0
M END
> <ID> (598)
753
> <NAME> (598)
tetramethylurea
> <SOL> (598)
0.94
> <SOL_classification> (598)
(C) high
> <smiles> (598)
O=C(N(C)C)N(C)C
$$$$
benzylurea
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
M END
> <ID> (599)
754
> <NAME> (599)
benzylurea
> <SOL> (599)
-0.95
> <SOL_classification> (599)
(C) high
> <smiles> (599)
NC(=O)NCc1ccccc1
$$$$
acetamide
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
M END
> <ID> (600)
755
> <NAME> (600)
acetamide
> <SOL> (600)
1.58
> <SOL_classification> (600)
(C) high
> <smiles> (600)
CC(=O)N
$$$$
N,N-dimethylacetamide
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID> (601)
756
> <NAME> (601)
N,N-dimethylacetamide
> <SOL> (601)
1.11
> <SOL_classification> (601)
(C) high
> <smiles> (601)
CC(=O)N(C)C
$$$$
benzamide
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID> (602)
758
> <NAME> (602)
benzamide
> <SOL> (602)
-0.96
> <SOL_classification> (602)
(C) high
> <smiles> (602)
O=C(N)c(cccc1)c1
$$$$
phthalamide
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
9 10 2 0
9 11 1 0
4 12 1 0
12 8 2 0
M END
> <ID> (603)
759
> <NAME> (603)
phthalamide
> <SOL> (603)
-2.92
> <SOL_classification> (603)
(B) medium
> <smiles> (603)
O=C(N)c(c(ccc1)C(=O)N)c1
$$$$
acetanilide
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
2 10 1 0
M END
> <ID> (604)
760
> <NAME> (604)
acetanilide
> <SOL> (604)
-1.33
> <SOL_classification> (604)
(B) medium
> <smiles> (604)
O=C(Nc(cccc1)c1)C
$$$$
fenuron
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
7 12 1 0
12 11 2 0
M END
> <ID> (605)
761
> <NAME> (605)
fenuron
> <SOL> (605)
-1.6
> <SOL_classification> (605)
(B) medium
> <smiles> (605)
O=C(N(C)C)Nc(cccc1)c1
$$$$
propoxur
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
M END
> <ID> (606)
763
> <NAME> (606)
propoxur
> <SOL> (606)
-2.05
> <SOL_classification> (606)
(B) medium
> <smiles> (606)
CNC(=O)Oc1ccccc1OC(C)C
$$$$
morphine
RDKit 2D
21 25 0 0 0 0 0 0 0 0999 V2000
-0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 3.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
4 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
15 16 1 0
16 3 1 0
16 17 1 0
17 7 1 0
16 18 1 0
18 19 1 0
19 14 1 0
18 20 1 0
20 1 1 0
20 21 1 0
M END
> <ID> (607)
764
> <NAME> (607)
morphine
> <SOL> (607)
-3.28
> <SOL_classification> (607)
(A) low
> <smiles> (607)
C1=CC2C(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O
$$$$
codeine
RDKit 2D
22 26 0 0 0 0 0 0 0 0999 V2000
-3.1100 4.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 3.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 3 1 0
16 17 2 0
17 6 1 0
17 18 1 0
18 9 1 0
18 14 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 8 1 0
21 22 1 0
M END
> <ID> (608)
765
> <NAME> (608)
codeine
> <SOL> (608)
-1.52
> <SOL_classification> (608)
(B) medium
> <smiles> (608)
COc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C
$$$$
1-nitropropane
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
M CHG 2 4 1 5 -1
M END
> <ID> (609)
766
> <NAME> (609)
1-nitropropane
> <SOL> (609)
-0.8
> <SOL_classification> (609)
(C) high
> <smiles> (609)
CCCN(=O)=O
$$$$
nitrobenzene
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (610)
768
> <NAME> (610)
nitrobenzene
> <SOL> (610)
-1.8
> <SOL_classification> (610)
(B) medium
> <smiles> (610)
O=N(=O)c(cccc1)c1
$$$$
2-nitrotoluene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (611)
769
> <NAME> (611)
2-nitrotoluene
> <SOL> (611)
-2.33
> <SOL_classification> (611)
(B) medium
> <smiles> (611)
O=N(=O)c(c(ccc1)C)c1
$$$$
3-nitrotoluene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (612)
770
> <NAME> (612)
3-nitrotoluene
> <SOL> (612)
-2.44
> <SOL_classification> (612)
(B) medium
> <smiles> (612)
O=N(=O)c(cccc1C)c1
$$$$
4-nitrotoluene
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (613)
771
> <NAME> (613)
4-nitrotoluene
> <SOL> (613)
-2.49
> <SOL_classification> (613)
(B) medium
> <smiles> (613)
O=N(=O)c(ccc(c1)C)c1
$$$$
4-nitrophenol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (614)
773
> <NAME> (614)
4-nitrophenol
> <SOL> (614)
-0.74
> <SOL_classification> (614)
(C) high
> <smiles> (614)
O=N(=O)c(ccc(O)c1)c1
$$$$
2-nitrophenol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 9 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (615)
774
> <NAME> (615)
2-nitrophenol
> <SOL> (615)
-1.74
> <SOL_classification> (615)
(B) medium
> <smiles> (615)
O=N(=O)c(c(O)ccc1)c1
$$$$
3-nitrophenol
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (616)
775
> <NAME> (616)
3-nitrophenol
> <SOL> (616)
-1.01
> <SOL_classification> (616)
(B) medium
> <smiles> (616)
O=N(=O)c(cccc1O)c1
$$$$
dinoseb
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
6 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
4 17 1 0
17 12 2 0
M CHG 4 1 -1 2 1 7 1 8 -1
M END
> <ID> (617)
776
> <NAME> (617)
dinoseb
> <SOL> (617)
-3.38
> <SOL_classification> (617)
(A) low
> <smiles> (617)
O=N(=O)c(cc(N(=O)=O)c(O)c1C(CC)C)c1
$$$$
3-nitrobenzoic_acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
4 12 1 0
12 8 2 0
M CHG 2 9 1 10 -1
M END
> <ID> (618)
778
> <NAME> (618)
3-nitrobenzoic_acid
> <SOL> (618)
-1.68
> <SOL_classification> (618)
(B) medium
> <smiles> (618)
O=C(O)c(cccc1N(=O)=O)c1
$$$$
2-nitroanisole
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
9 10 1 0
4 11 1 0
11 10 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (619)
779
> <NAME> (619)
2-nitroanisole
> <SOL> (619)
-1.96
> <SOL_classification> (619)
(B) medium
> <smiles> (619)
O=N(=O)c(c(OC)ccc1)c1
$$$$
4-nitroanisole
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
7 10 1 0
4 11 1 0
11 10 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (620)
780
> <NAME> (620)
4-nitroanisole
> <SOL> (620)
-2.41
> <SOL_classification> (620)
(B) medium
> <smiles> (620)
O=N(=O)c(ccc(OC)c1)c1
$$$$
3-nitroaniline
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (621)
781
> <NAME> (621)
3-nitroaniline
> <SOL> (621)
-2.19
> <SOL_classification> (621)
(B) medium
> <smiles> (621)
O=N(=O)c(cccc1N)c1
$$$$
4-nitroaniline
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (622)
783
> <NAME> (622)
4-nitroaniline
> <SOL> (622)
-2.37
> <SOL_classification> (622)
(B) medium
> <smiles> (622)
O=N(=O)c(ccc(N)c1)c1
$$$$
quanidinoacetic_acid
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
M END
> <ID> (623)
784
> <NAME> (623)
quanidinoacetic_acid
> <SOL> (623)
-1.51
> <SOL_classification> (623)
(B) medium
> <smiles> (623)
NC(=N)NCC(=O)O
$$$$
4-chloroaniline
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (624)
785
> <NAME> (624)
4-chloroaniline
> <SOL> (624)
-1.66
> <SOL_classification> (624)
(B) medium
> <smiles> (624)
Nc(ccc(c1)Cl)c1
$$$$
2-chloroaniline
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID> (625)
786
> <NAME> (625)
2-chloroaniline
> <SOL> (625)
-1.52
> <SOL_classification> (625)
(B) medium
> <smiles> (625)
Nc(c(ccc1)Cl)c1
$$$$
3,4-dichloroaniline
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
2 9 1 0
9 6 2 0
M END
> <ID> (626)
788
> <NAME> (626)
3,4-dichloroaniline
> <SOL> (626)
-3.24
> <SOL_classification> (626)
(A) low
> <smiles> (626)
Nc(ccc(c1Cl)Cl)c1
$$$$
3-trifluoromethylaniline
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
5 11 1 0
11 9 2 0
M END
> <ID> (627)
789
> <NAME> (627)
3-trifluoromethylaniline
> <SOL> (627)
-1.47
> <SOL_classification> (627)
(B) medium
> <smiles> (627)
FC(F)(F)c(cccc1N)c1
$$$$
3,3ﾴ-dichlorobenzidine
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 0.8946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
6 13 1 0
13 11 2 0
5 14 1 0
3 15 1 0
2 16 1 0
16 14 2 0
M END
> <ID> (628)
790
> <NAME> (628)
3,3ﾴ-dichlorobenzidine
> <SOL> (628)
-4.92
> <SOL_classification> (628)
(A) low
> <smiles> (628)
Nc(c(cc(c(ccc(N)c1Cl)c1)c2)Cl)c2
$$$$
2,6-dichlorobenzonitrile
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 2 1 0
8 9 1 0
9 10 3 0
M END
> <ID> (629)
791
> <NAME> (629)
2,6-dichlorobenzonitrile
> <SOL> (629)
-4.24
> <SOL_classification> (629)
(A) low
> <smiles> (629)
Clc1cccc(Cl)c1C#N
$$$$
simazine
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
10 11 1 0
1 12 1 0
12 5 2 0
12 13 1 0
M END
> <ID> (630)
793
> <NAME> (630)
simazine
> <SOL> (630)
-4.55
> <SOL_classification> (630)
(A) low
> <smiles> (630)
n(c(nc(n1)NCC)NCC)c1Cl
$$$$
trietazine
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 1 0
2 11 1 0
11 12 1 0
12 13 1 0
1 14 1 0
14 5 2 0
14 15 1 0
M END
> <ID> (631)
794
> <NAME> (631)
trietazine
> <SOL> (631)
-4.06
> <SOL_classification> (631)
(A) low
> <smiles> (631)
n(c(nc(n1)N(CC)CC)NCC)c1Cl
$$$$
cyanazine
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 -4.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 3 0
9 16 2 0
16 4 1 0
M END
> <ID> (632)
795
> <NAME> (632)
cyanazine
> <SOL> (632)
-3.15
> <SOL_classification> (632)
(A) low
> <smiles> (632)
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
$$$$
propazine
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
10 15 2 0
15 5 1 0
M END
> <ID> (633)
796
> <NAME> (633)
propazine
> <SOL> (633)
-4.43
> <SOL_classification> (633)
(A) low
> <smiles> (633)
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
$$$$
chloropham
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 8 1 0
M END
> <ID> (634)
798
> <NAME> (634)
chloropham
> <SOL> (634)
-3.38
> <SOL_classification> (634)
(A) low
> <smiles> (634)
CC(C)OC(=O)Nc1cccc(Cl)c1
$$$$
monolinuron
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
2 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
8 14 1 0
14 12 2 0
M END
> <ID> (635)
799
> <NAME> (635)
monolinuron
> <SOL> (635)
-2.57
> <SOL_classification> (635)
(B) medium
> <smiles> (635)
O=C(N(OC)C)Nc(ccc(c1)Cl)c1
$$$$
monuron
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
7 13 1 0
13 11 2 0
M END
> <ID> (636)
800
> <NAME> (636)
monuron
> <SOL> (636)
-2.89
> <SOL_classification> (636)
(B) medium
> <smiles> (636)
O=C(N(C)C)Nc(ccc(c1)Cl)c1
$$$$
linuron
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
2 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
8 15 1 0
15 12 2 0
M END
> <ID> (637)
801
> <NAME> (637)
linuron
> <SOL> (637)
-3.52
> <SOL_classification> (637)
(A) low
> <smiles> (637)
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1
$$$$
fluometuron
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
7 16 1 0
16 11 2 0
M END
> <ID> (638)
803
> <NAME> (638)
fluometuron
> <SOL> (638)
-3.43
> <SOL_classification> (638)
(A) low
> <smiles> (638)
O=C(N(C)C)Nc(cccc1C(F)(F)F)c1
$$$$
propachlor
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
4 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
M END
> <ID> (639)
804
> <NAME> (639)
propachlor
> <SOL> (639)
-2.48
> <SOL_classification> (639)
(B) medium
> <smiles> (639)
CC(C)N(C(=O)CCl)c1ccccc1
$$$$
neburon
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 10 1 0
M END
> <ID> (640)
805
> <NAME> (640)
neburon
> <SOL> (640)
-4.77
> <SOL_classification> (640)
(A) low
> <smiles> (640)
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
$$$$
terbacil
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
7 12 1 0
12 13 2 0
12 14 1 0
14 2 1 0
M END
> <ID> (641)
806
> <NAME> (641)
terbacil
> <SOL> (641)
-2.48
> <SOL_classification> (641)
(B) medium
> <smiles> (641)
CC1=C(Cl)C(=O)N(C(C)(C)C)C(=O)N1
$$$$
chloroxuron
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
10 19 1 0
19 20 2 0
20 7 1 0
M END
> <ID> (642)
808
> <NAME> (642)
chloroxuron
> <SOL> (642)
-4.89
> <SOL_classification> (642)
(A) low
> <smiles> (642)
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
$$$$
nitrofen
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 2.6909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
10 15 1 0
9 16 1 0
16 13 2 0
7 17 1 0
4 18 1 0
18 17 2 0
M CHG 2 1 -1 2 1
M END
> <ID> (643)
809
> <NAME> (643)
nitrofen
> <SOL> (643)
-5.46
> <SOL_classification> (643)
(A) low
> <smiles> (643)
O=N(=O)c(ccc(Oc(c(cc(c1)Cl)Cl)c1)c2)c2
$$$$
trifluralin
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 2.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
9 21 1 0
21 22 1 0
21 23 2 0
M CHG 4 14 1 15 -1 21 1 22 -1
M END
> <ID> (644)
810
> <NAME> (644)
trifluralin
> <SOL> (644)
-5.68
> <SOL_classification> (644)
(A) low
> <smiles> (644)
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
$$$$
triadimefon
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
0.2444 -5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 -6.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 -5.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 -3.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -5.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -3.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
7 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 16 1 0
M END
> <ID> (645)
811
> <NAME> (645)
triadimefon
> <SOL> (645)
-3.61
> <SOL_classification> (645)
(A) low
> <smiles> (645)
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
$$$$
butanethiol
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (646)
813
> <NAME> (646)
butanethiol
> <SOL> (646)
-2.18
> <SOL_classification> (646)
(B) medium
> <smiles> (646)
CCCCS
$$$$
thiophenol
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID> (647)
814
> <NAME> (647)
thiophenol
> <SOL> (647)
-2.12
> <SOL_classification> (647)
(B) medium
> <smiles> (647)
c1ccccc1S
$$$$
ametryn
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
6 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 4 1 0
M END
> <ID> (648)
815
> <NAME> (648)
ametryn
> <SOL> (648)
-3.04
> <SOL_classification> (648)
(A) low
> <smiles> (648)
CCNc1nc(NC(C)C)nc(SC)n1
$$$$
terbutryne
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
6 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 2 0
16 4 1 0
M END
> <ID> (649)
816
> <NAME> (649)
terbutryne
> <SOL> (649)
-4
> <SOL_classification> (649)
(A) low
> <smiles> (649)
CCNc1nc(NC(C)(C)C)nc(SC)n1
$$$$
ethylenethiourea
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID> (650)
818
> <NAME> (650)
ethylenethiourea
> <SOL> (650)
-0.71
> <SOL_classification> (650)
(C) high
> <smiles> (650)
N(C(=S)NC1)C1
$$$$
1,3-diethylthiourea
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (651)
819
> <NAME> (651)
1,3-diethylthiourea
> <SOL> (651)
-1.46
> <SOL_classification> (651)
(B) medium
> <smiles> (651)
CCNC(=S)NCC
$$$$
1-phenylthiourea
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID> (652)
820
> <NAME> (652)
1-phenylthiourea
> <SOL> (652)
-1.77
> <SOL_classification> (652)
(B) medium
> <smiles> (652)
NC(=S)Nc(cccc1)c1
$$$$
2-thiouracil
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
1 7 1 0
7 5 2 0
7 8 1 0
M END
> <ID> (653)
821
> <NAME> (653)
2-thiouracil
> <SOL> (653)
-2.26
> <SOL_classification> (653)
(B) medium
> <smiles> (653)
n(ccc(n1)O)c1S
$$$$
saccharin
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 2.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
2 12 1 0
12 7 1 0
12 11 2 0
M END
> <ID> (654)
823
> <NAME> (654)
saccharin
> <SOL> (654)
-1.64
> <SOL_classification> (654)
(B) medium
> <smiles> (654)
O=C(NS(=O)(=O)c1cccc2)c12
$$$$
4-toluenesulfonamide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
5 11 1 0
11 9 2 0
M END
> <ID> (655)
824
> <NAME> (655)
4-toluenesulfonamide
> <SOL> (655)
-1.74
> <SOL_classification> (655)
(B) medium
> <smiles> (655)
O=S(=O)(N)c(ccc(c1)C)c1
$$$$
2-toluenesulfonamide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
6 10 1 0
5 11 1 0
11 9 2 0
M END
> <ID> (656)
825
> <NAME> (656)
2-toluenesulfonamide
> <SOL> (656)
-2.02
> <SOL_classification> (656)
(B) medium
> <smiles> (656)
O=S(=O)(N)c(c(ccc1)C)c1
$$$$
oryzalin
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
17 19 2 0
17 20 2 0
9 21 1 0
21 22 1 0
21 23 2 0
M CHG 4 14 1 15 -1 21 1 22 -1
M END
> <ID> (657)
826
> <NAME> (657)
oryzalin
> <SOL> (657)
-5.16
> <SOL_classification> (657)
(A) low
> <smiles> (657)
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
$$$$
triethyl_phosphate
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (658)
828
> <NAME> (658)
triethyl_phosphate
> <SOL> (658)
0.43
> <SOL_classification> (658)
(C) high
> <smiles> (658)
O=P(OCC)(OCC)OCC
$$$$
tricresyl_phosphate
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -5.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -7.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7903 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7862 2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0919 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0971 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8007 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8049 -2.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 0.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 2.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2343 1.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 3.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 4 1 0
10 11 1 0
2 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
19 13 1 0
19 20 1 0
2 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 22 1 0
28 29 1 0
M END
> <ID> (659)
829
> <NAME> (659)
tricresyl_phosphate
> <SOL> (659)
-6.7
> <SOL_classification> (659)
(A) low
> <smiles> (659)
O=P(Oc1ccc(O)cc1C)(Oc2cc(O)ccc2C)Oc3c(O)cccc3C
$$$$
phorate
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (660)
830
> <NAME> (660)
phorate
> <SOL> (660)
-4.11
> <SOL_classification> (660)
(A) low
> <smiles> (660)
CCOP(=S)(OCC)SCSCC
$$$$
disulfoton
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (661)
831
> <NAME> (661)
disulfoton
> <SOL> (661)
-4.23
> <SOL_classification> (661)
(A) low
> <smiles> (661)
CCOP(=S)(OCC)SCCSCC
$$$$
prometryn
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
8.3146 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1146 -2.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -1.2462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -0.2013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8812 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4703 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.2602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 9 1 0
18 19 2 0
M END
> <ID> (662)
833
> <NAME> (662)
prometryn
> <SOL> (662)
-4.1
> <SOL_classification> (662)
(A) low
> <smiles> (662)
COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O
$$$$
chlorpyriphos_methyl
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 8 1 0
15 16 1 0
M END
> <ID> (663)
834
> <NAME> (663)
chlorpyriphos_methyl
> <SOL> (663)
-4.82
> <SOL_classification> (663)
(A) low
> <smiles> (663)
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
$$$$
parathion_methyl
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 -5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
11 14 1 0
14 15 1 0
14 16 2 0
M CHG 2 14 1 15 -1
M END
> <ID> (664)
835
> <NAME> (664)
parathion_methyl
> <SOL> (664)
-3.68
> <SOL_classification> (664)
(A) low
> <smiles> (664)
COP(=S)(OC)Oc1ccc(cc1)N(=O)=O
$$$$
dicaphton
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
11 15 1 0
15 16 1 0
15 17 2 0
M CHG 2 15 1 16 -1
M END
> <ID> (665)
836
> <NAME> (665)
dicaphton
> <SOL> (665)
-4.31
> <SOL_classification> (665)
(A) low
> <smiles> (665)
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
$$$$
ethion
RDKit 2D
19 18 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7760 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
12 17 1 0
17 18 1 0
18 19 1 0
M END
> <ID> (666)
838
> <NAME> (666)
ethion
> <SOL> (666)
-5.54
> <SOL_classification> (666)
(A) low
> <smiles> (666)
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
$$$$
DEF
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 1.5169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 5.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
2 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID> (667)
839
> <NAME> (667)
DEF
> <SOL> (667)
-5.14
> <SOL_classification> (667)
(A) low
> <smiles> (667)
O=P(SCCCC)(SCCCC)SCCCC
$$$$
bromophos
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 8 1 0
15 16 1 0
M END
> <ID> (668)
840
> <NAME> (668)
bromophos
> <SOL> (668)
-6.09
> <SOL_classification> (668)
(A) low
> <smiles> (668)
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
$$$$
ronnel
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 8 1 0
15 16 1 0
M END
> <ID> (669)
841
> <NAME> (669)
ronnel
> <SOL> (669)
-5.72
> <SOL_classification> (669)
(A) low
> <smiles> (669)
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
$$$$
cholic_acid
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
12 19 1 0
19 18 1 0
12 20 1 0
11 21 1 0
10 22 1 0
22 14 1 0
22 23 1 0
9 24 1 0
8 25 1 0
25 21 1 0
25 26 1 0
8 27 1 0
7 28 1 0
28 24 1 0
6 29 1 0
M END
> <ID> (670)
843
> <NAME> (670)
cholic_acid
> <SOL> (670)
-3.37
> <SOL_classification> (670)
(A) low
> <smiles> (670)
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
$$$$
deoxycholic_acid
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
12 19 1 0
19 18 1 0
12 20 1 0
11 21 1 0
10 22 1 0
22 14 1 0
9 23 1 0
8 24 1 0
24 21 1 0
24 25 1 0
8 26 1 0
7 27 1 0
27 23 1 0
6 28 1 0
M END
> <ID> (671)
844
> <NAME> (671)
deoxycholic_acid
> <SOL> (671)
-3.95
> <SOL_classification> (671)
(A) low
> <smiles> (671)
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C
$$$$
hyodeoxycholic_acid
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
13 21 1 0
21 10 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 9 1 0
25 26 1 0
26 5 1 0
26 27 1 0
26 28 1 0
28 1 1 0
M END
> <ID> (672)
845
> <NAME> (672)
hyodeoxycholic_acid
> <SOL> (672)
-3.82
> <SOL_classification> (672)
(A) low
> <smiles> (672)
C1C(O)CC2CC(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1
$$$$
chenodeoxycholic_acid
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
2 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 16 1 0
22 23 1 0
22 24 1 0
24 12 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 8 1 0
27 11 1 0
27 28 1 0
M END
> <ID> (673)
847
> <NAME> (673)
chenodeoxycholic_acid
> <SOL> (673)
-3.64
> <SOL_classification> (673)
(A) low
> <smiles> (673)
CC(CCC(O)=O)C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C
$$$$
triazolam
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
-2.6437 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6840 -2.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -3.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 -2.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 1.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 2.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 2.9127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 5.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4127 6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 6.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 1.7308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 3
7 8 1 0
8 9 2 3
9 4 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 13 1 0
12 20 1 0
20 3 2 0
20 21 1 0
21 22 2 0
22 1 1 0
22 23 1 0
M END
> <ID> (674)
849
> <NAME> (674)
triazolam
> <SOL> (674)
-4.08
> <SOL_classification> (674)
(A) low
> <smiles> (674)
c1cc2N3C(C)=NN=C3CN=C(c4c(Cl)cccc4)c2cc1Cl
$$$$
indomethacin
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-3.6251 2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -4.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5944 -3.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7700 -3.7717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1201 -2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 4.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 10 1 0
7 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
19 24 1 0
24 6 1 0
24 25 2 0
25 3 1 0
M END
> <ID> (675)
850
> <NAME> (675)
indomethacin
> <SOL> (675)
-4.62
> <SOL_classification> (675)
(A) low
> <smiles> (675)
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1
$$$$
2-aminothiazole
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
M END
> <ID> (676)
851
> <NAME> (676)
2-aminothiazole
> <SOL> (676)
-0.36
> <SOL_classification> (676)
(C) high
> <smiles> (676)
s1c(N)ncc1
$$$$
1-naphthyl_isothiocyanate
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 -4.3452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
4 8 2 0
8 9 1 0
3 10 1 0
10 7 2 0
2 11 1 0
11 9 2 0
1 12 2 3
12 13 2 0
M END
> <ID> (677)
852
> <NAME> (677)
1-naphthyl_isothiocyanate
> <SOL> (677)
-4.6
> <SOL_classification> (677)
(A) low
> <smiles> (677)
N(c(c(c(ccc1)cc2)c1)c2)=C=S
$$$$
3-chloropropionitrile
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 1.3497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID> (678)
854
> <NAME> (678)
3-chloropropionitrile
> <SOL> (678)
-0.29
> <SOL_classification> (678)
(C) high
> <smiles> (678)
N#CCCCl
$$$$
3-pentenenitrile
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 2 3
5 6 1 0
M END
> <ID> (679)
855
> <NAME> (679)
3-pentenenitrile
> <SOL> (679)
-0.96
> <SOL_classification> (679)
(C) high
> <smiles> (679)
N#CCC=CC
$$$$
4-aminoacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
2 11 1 0
M END
> <ID> (680)
856
> <NAME> (680)
4-aminoacetanilide
> <SOL> (680)
-0.98
> <SOL_classification> (680)
(C) high
> <smiles> (680)
O=C(Nc(ccc(N)c1)c1)C
$$$$
4-bromoacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID> (681)
857
> <NAME> (681)
4-bromoacetanilide
> <SOL> (681)
-3.08
> <SOL_classification> (681)
(A) low
> <smiles> (681)
O=C(Nc(ccc(c1)Br)c1)C
$$$$
4-fluoroacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID> (682)
859
> <NAME> (682)
4-fluoroacetanilide
> <SOL> (682)
-1.78
> <SOL_classification> (682)
(B) medium
> <smiles> (682)
O=C(Nc(ccc(c1)F)c1)C
$$$$
4-formylacetanilide
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
4 11 1 0
11 8 2 0
2 12 1 0
M END
> <ID> (683)
860
> <NAME> (683)
4-formylacetanilide
> <SOL> (683)
-1.58
> <SOL_classification> (683)
(B) medium
> <smiles> (683)
O=C(Nc(ccc(c1)C=O)c1)C
$$$$
4-iodoacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID> (684)
861
> <NAME> (684)
4-iodoacetanilide
> <SOL> (684)
-3.25
> <SOL_classification> (684)
(A) low
> <smiles> (684)
O=C(Nc(ccc(c1)I)c1)C
$$$$
4-methoxyacetanilide
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
4 11 1 0
11 8 2 0
2 12 1 0
M END
> <ID> (685)
862
> <NAME> (685)
4-methoxyacetanilide
> <SOL> (685)
-1.3
> <SOL_classification> (685)
(B) medium
> <smiles> (685)
O=C(Nc(ccc(c1)OC)c1)C
$$$$
cycluron
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
6.3121 -2.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 -0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -2.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 7 1 0
M END
> <ID> (686)
864
> <NAME> (686)
cycluron
> <SOL> (686)
-2.36
> <SOL_classification> (686)
(B) medium
> <smiles> (686)
CN(C)C(=O)NC1CCCCCCC1
$$$$
dibucaine
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
-6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -3.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 -6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 -7.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -8.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 -9.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5703 -8.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
8 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 19 1 0
24 25 2 0
25 6 1 0
M END
> <ID> (687)
865
> <NAME> (687)
dibucaine
> <SOL> (687)
-3.7
> <SOL_classification> (687)
(A) low
> <smiles> (687)
CCCCOc2cc(C(=O)NCCN(CC)CC)c1ccccc1n2
$$$$
doxepin
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 7 1 0
21 16 1 0
M END
> <ID> (688)
866
> <NAME> (688)
doxepin
> <SOL> (688)
-3.4
> <SOL_classification> (688)
(A) low
> <smiles> (688)
CN(C)CCC=C2c1ccccc1COc3ccccc23
$$$$
fluotrimazole
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
3.4461 -3.4699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 -4.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0351 -4.5971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 -2.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -1.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 -2.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 -0.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -4.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -6.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -6.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 -6.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
11 15 1 0
15 14 2 0
10 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
16 21 1 0
21 20 2 0
10 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
22 27 1 0
27 26 2 0
5 28 1 0
28 9 2 0
M END
> <ID> (689)
867
> <NAME> (689)
fluotrimazole
> <SOL> (689)
-8.4
> <SOL_classification> (689)
(A) low
> <smiles> (689)
FC(F)(F)c(cccc1C(n(ncn2)c2)(c(cccc3)c3)c(cccc4)c4)c1
$$$$
indoline
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
2 8 1 0
8 6 2 0
1 9 1 0
9 7 1 0
M END
> <ID> (690)
869
> <NAME> (690)
indoline
> <SOL> (690)
-1.04
> <SOL_classification> (690)
(B) medium
> <smiles> (690)
N(c(c(ccc1)C2)c1)C2
$$$$
isonoruron
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
-2.5297 1.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 6 1 0
10 11 1 0
11 12 1 0
12 4 1 0
11 13 1 0
13 5 1 0
2 14 1 0
14 15 1 0
14 16 1 0
M END
> <ID> (691)
870
> <NAME> (691)
isonoruron
> <SOL> (691)
-3.01
> <SOL_classification> (691)
(A) low
> <smiles> (691)
O=C(NC1C2C3CCCC3C(C1)C2)N(C)C
$$$$
isoproturon
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2024 2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
7 14 1 0
14 15 2 0
15 4 1 0
M END
> <ID> (692)
871
> <NAME> (692)
isoproturon
> <SOL> (692)
-3.54
> <SOL_classification> (692)
(A) low
> <smiles> (692)
CC(C)c1ccc(NC(=O)N(C)C)cc1
$$$$
nalidixic_acid
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 2 3
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 5 1 0
16 17 2 0
17 2 1 0
M END
> <ID> (693)
872
> <NAME> (693)
nalidixic_acid
> <SOL> (693)
-3.37
> <SOL_classification> (693)
(A) low
> <smiles> (693)
Cc1ccc2C(=O)C(C(=O)O)=CN(CC)c2n1
$$$$
pipedemic_acid
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-5.2071 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5078 3.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 3.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 1.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
13 17 2 3
17 18 1 0
18 19 1 0
19 20 1 0
18 21 1 0
21 10 1 0
21 22 2 0
22 7 1 0
M END
> <ID> (694)
874
> <NAME> (694)
pipedemic_acid
> <SOL> (694)
-2.98
> <SOL_classification> (694)
(B) medium
> <smiles> (694)
C1CNCCN1c2ncc3C(=O)C(C(=O)O)=CN(CC)c3n2
$$$$
norethisterone
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 5 1 0
15 9 1 0
6 16 1 0
16 2 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 2 1 0
19 20 1 0
19 21 1 0
21 22 3 0
M END
> <ID> (695)
875
> <NAME> (695)
norethisterone
> <SOL> (695)
-4.57
> <SOL_classification> (695)
(A) low
> <smiles> (695)
CC34CCC1C(CCC2=CC(=O)CCC12)C3CCC4(O)C#C
$$$$
norethisterone_acetate
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6356 3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 3
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 12 1 0
18 19 1 0
19 9 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 5 1 0
22 8 1 0
22 23 1 0
5 24 1 0
24 25 3 0
M END
> <ID> (696)
876
> <NAME> (696)
norethisterone_acetate
> <SOL> (696)
-4.79
> <SOL_classification> (696)
(A) low
> <smiles> (696)
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
$$$$
6-methylprednisolone
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
12 18 1 0
18 9 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 8 1 0
23 24 1 0
24 4 1 0
24 25 1 0
24 26 1 0
26 27 2 3
27 2 1 0
M END
> <ID> (697)
877
> <NAME> (697)
6-methylprednisolone
> <SOL> (697)
-2.99
> <SOL_classification> (697)
(B) medium
> <smiles> (697)
O=C1C=C2C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)C=C1
$$$$
ioxynil
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 3 0
6 9 1 0
9 10 2 0
10 2 1 0
10 11 1 0
M END
> <ID> (698)
879
> <NAME> (698)
ioxynil
> <SOL> (698)
-3.61
> <SOL_classification> (698)
(A) low
> <smiles> (698)
Oc1c(I)cc(C#N)cc1I
$$$$
thiopental
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 2 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
M END
> <ID> (699)
880
> <NAME> (699)
thiopental
> <SOL> (699)
-3.36
> <SOL_classification> (699)
(A) low
> <smiles> (699)
O=C1NC(=S)NC(=O)C1(CC)C(C)CCC
$$$$
alloxanthin
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 1.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 -2.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -4.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 -2.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 -0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
6 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
10 18 1 0
18 17 1 0
18 19 2 0
2 20 1 0
20 8 1 0
M END
> <ID> (700)
881
> <NAME> (700)
alloxanthin
> <SOL> (700)
-2.23
> <SOL_classification> (700)
(B) medium
> <smiles> (700)
O=C(NC(=O)C(O)(C1=O)C(O)(C(=O)NC(=O)N2)C2=O)N1
$$$$
riboflavin
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
-4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 3.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 5.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 5.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 3
15 8 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
16 26 1 0
26 6 1 0
26 27 2 0
27 2 1 0
M END
> <ID> (701)
882
> <NAME> (701)
riboflavin
> <SOL> (701)
-3.68
> <SOL_classification> (701)
(A) low
> <smiles> (701)
Cc1c(C)cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1
$$$$
chloramben
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 1 0
5 11 1 0
4 12 1 0
12 9 2 0
M END
> <ID> (702)
884
> <NAME> (702)
chloramben
> <SOL> (702)
-2.47
> <SOL_classification> (702)
(B) medium
> <smiles> (702)
O=C(O)c(c(c(N)cc1Cl)Cl)c1
$$$$
barbane
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
7.7841 -8.7171 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7858 -7.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4876 -6.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 3 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 10 1 0
M END
> <ID> (703)
885
> <NAME> (703)
barbane
> <SOL> (703)
-4.37
> <SOL_classification> (703)
(A) low
> <smiles> (703)
ClCC#CCOC(=O)Nc1cccc(Cl)c1
$$$$
tetracycline
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8883 2.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9081 0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 -2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 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 3
9 10 1 0
9 11 1 0
11 5 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 2 3
16 4 1 0
16 17 1 0
15 18 1 0
18 19 1 0
18 20 2 0
8 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 23 1 0
29 30 1 0
30 7 1 0
30 31 1 0
30 32 1 0
M END
> <ID> (704)
886
> <NAME> (704)
tetracycline
> <SOL> (704)
-3.12
> <SOL_classification> (704)
(A) low
> <smiles> (704)
CN(C)C2C1CC4C(=C(O)C1(O)C(=O)C(=C2O)C(N)=O)C(=O)c3c(O)cccc3C4(C)O
$$$$
oxytetracycline
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 3
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
20 26 1 0
26 25 2 0
18 27 1 0
16 28 1 0
28 21 1 0
28 29 2 0
11 30 1 0
30 17 1 0
30 31 1 0
4 32 1 0
32 12 1 0
32 33 2 0
M END
> <ID> (705)
887
> <NAME> (705)
oxytetracycline
> <SOL> (705)
-3.14
> <SOL_classification> (705)
(A) low
> <smiles> (705)
O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3=O)C2O)C1=O
$$$$
L-tryptophan
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
7 12 1 0
12 11 2 0
M END
> <ID> (706)
889
> <NAME> (706)
L-tryptophan
> <SOL> (706)
-1.23
> <SOL_classification> (706)
(B) medium
> <smiles> (706)
O=C(O)C(N)Cc(cccc1)c1
$$$$
mebendazole
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 -0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -1.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9616 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
14 20 1 0
20 21 1 0
21 12 1 0
21 22 2 0
22 1 1 0
M END
> <ID> (707)
890
> <NAME> (707)
mebendazole
> <SOL> (707)
-3.88
> <SOL_classification> (707)
(A) low
> <smiles> (707)
c1c(C(=O)c3ccccc3)cc2nc(NC(=O)OC)n(H)c2c1
$$$$
diphenamid
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.8920 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -3.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5966 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5023 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
6 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
M END
> <ID> (708)
891
> <NAME> (708)
diphenamid
> <SOL> (708)
-2.98
> <SOL_classification> (708)
(B) medium
> <smiles> (708)
CN(C)C(=O)C(c1ccccc1)c2ccccc2
$$$$
triallate
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
4 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 3
14 15 1 0
14 16 1 0
M END
> <ID> (709)
892
> <NAME> (709)
triallate
> <SOL> (709)
-4.88
> <SOL_classification> (709)
(A) low
> <smiles> (709)
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
$$$$
methionine
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (710)
894
> <NAME> (710)
methionine
> <SOL> (710)
-0.42
> <SOL_classification> (710)
(C) high
> <smiles> (710)
O=C(O)C(N)CCSC
$$$$
pedulate
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (711)
895
> <NAME> (711)
pedulate
> <SOL> (711)
-3.35
> <SOL_classification> (711)
(A) low
> <smiles> (711)
CCCCN(CC)C(=O)SCCC
$$$$
methyl_nicotinate
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID> (712)
896
> <NAME> (712)
methyl_nicotinate
> <SOL> (712)
-0.46
> <SOL_classification> (712)
(C) high
> <smiles> (712)
O=C(OC)c(cccn1)c1
$$$$
propyl-p-aminobenzoate
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 7 1 0
M END
> <ID> (713)
897
> <NAME> (713)
propyl-p-aminobenzoate
> <SOL> (713)
-2.33
> <SOL_classification> (713)
(B) medium
> <smiles> (713)
CCCOC(=O)c1ccc(N)cc1
$$$$
gamma-butyrolactone
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 5 1 0
M END
> <ID> (714)
899
> <NAME> (714)
gamma-butyrolactone
> <SOL> (714)
1.07
> <SOL_classification> (714)
(C) high
> <smiles> (714)
O=C(OCC1)C1
$$$$
methyl_gallate
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
5 13 1 0
13 11 2 0
M END
> <ID> (715)
900
> <NAME> (715)
methyl_gallate
> <SOL> (715)
-1.24
> <SOL_classification> (715)
(B) medium
> <smiles> (715)
O=C(OC)c(cc(O)c(O)c1O)c1
$$$$
methyl-4-hydroxybenzoate
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
5 11 1 0
11 10 2 0
M END
> <ID> (716)
901
> <NAME> (716)
methyl-4-hydroxybenzoate
> <SOL> (716)
-1.78
> <SOL_classification> (716)
(B) medium
> <smiles> (716)
O=C(OC)c(ccc(O)c1)c1
$$$$
ethyl_cinnamate
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
8 13 1 0
13 12 2 0
M END
> <ID> (717)
902
> <NAME> (717)
ethyl_cinnamate
> <SOL> (717)
-3
> <SOL_classification> (717)
(A) low
> <smiles> (717)
O=C(OCC)C=Cc(cccc1)c1
$$$$
diethyl_succinate
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
M END
> <ID> (718)
904
> <NAME> (718)
diethyl_succinate
> <SOL> (718)
-0.96
> <SOL_classification> (718)
(C) high
> <smiles> (718)
O=C(OCC)CCC(=O)OCC
$$$$
diallyl_phthalate
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
8 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
7 18 1 0
18 11 2 0
M END
> <ID> (719)
905
> <NAME> (719)
diallyl_phthalate
> <SOL> (719)
-3.13
> <SOL_classification> (719)
(A) low
> <smiles> (719)
O=C(OCC=C)c(c(ccc1)C(=O)OCC=C)c1
$$$$
butyl_benzoate
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
8 13 1 0
13 12 2 0
M END
> <ID> (720)
906
> <NAME> (720)
butyl_benzoate
> <SOL> (720)
-3.48
> <SOL_classification> (720)
(A) low
> <smiles> (720)
O=C(OCCCC)c(cccc1)c1
$$$$
methyl-4-aminobenzoate
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
5 11 1 0
11 10 2 0
M END
> <ID> (721)
907
> <NAME> (721)
methyl-4-aminobenzoate
> <SOL> (721)
-1.59
> <SOL_classification> (721)
(B) medium
> <smiles> (721)
O=C(OC)c(ccc(N)c1)c1
$$$$
hexyl-4-aminobenzoate
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 10 1 0
M END
> <ID> (722)
909
> <NAME> (722)
hexyl-4-aminobenzoate
> <SOL> (722)
-3.95
> <SOL_classification> (722)
(A) low
> <smiles> (722)
CCCCCCOC(=O)c1ccc(N)cc1
$$$$
heptyl-4-aminobenzoate
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
7.5213 -10.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 11 1 0
M END
> <ID> (723)
910
> <NAME> (723)
heptyl-4-aminobenzoate
> <SOL> (723)
-4.6
> <SOL_classification> (723)
(A) low
> <smiles> (723)
CCCCCCCOC(=O)c1ccc(N)cc1
$$$$
octyl-4-aminobenzoate
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
7.7798 -11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7815 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <ID> (724)
911
> <NAME> (724)
octyl-4-aminobenzoate
> <SOL> (724)
-5.4
> <SOL_classification> (724)
(A) low
> <smiles> (724)
CCCCCCCCOC(=O)c1ccc(N)cc1
$$$$
salicylanilide
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
10 16 1 0
16 15 2 0
M END
> <ID> (725)
912
> <NAME> (725)
salicylanilide
> <SOL> (725)
-3.59
> <SOL_classification> (725)
(A) low
> <smiles> (725)
O=C(Nc(cccc1)c1)c(c(O)ccc2)c2
$$$$
phenylhydroxylamine
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
M END
> <ID> (726)
914
> <NAME> (726)
phenylhydroxylamine
> <SOL> (726)
-0.74
> <SOL_classification> (726)
(C) high
> <smiles> (726)
ONc(cccc1)c1
$$$$
thioanisole
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 6 2 0
1 8 1 0
M END
> <ID> (727)
915
> <NAME> (727)
thioanisole
> <SOL> (727)
-2.39
> <SOL_classification> (727)
(B) medium
> <smiles> (727)
S(c(cccc1)c1)C
$$$$
formanilide
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID> (728)
916
> <NAME> (728)
formanilide
> <SOL> (728)
-0.68
> <SOL_classification> (728)
(C) high
> <smiles> (728)
O=CNc(cccc1)c1
$$$$
N-acetylsulfanilamide
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
3 8 2 0
8 9 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 2 0
11 13 2 0
11 14 1 0
M END
> <ID> (729)
917
> <NAME> (729)
N-acetylsulfanilamide
> <SOL> (729)
-1.61
> <SOL_classification> (729)
(B) medium
> <smiles> (729)
c1cc(NC(=O)C)ccc1S(=O)(=O)N
$$$$
3-methylacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID> (730)
919
> <NAME> (730)
3-methylacetanilide
> <SOL> (730)
-2.09
> <SOL_classification> (730)
(B) medium
> <smiles> (730)
O=C(Nc(cccc1C)c1)C
$$$$
2-nitroacetanilide
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
5 9 1 0
9 10 2 0
10 11 1 0
4 12 1 0
12 11 2 0
2 13 1 0
M CHG 2 6 1 7 -1
M END
> <ID> (731)
920
> <NAME> (731)
2-nitroacetanilide
> <SOL> (731)
-1.91
> <SOL_classification> (731)
(B) medium
> <smiles> (731)
O=C(Nc(c(N(=O)=O)ccc1)c1)C
$$$$
N-methylacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
3 10 1 0
2 11 1 0
M END
> <ID> (732)
921
> <NAME> (732)
N-methylacetanilide
> <SOL> (732)
-0.95
> <SOL_classification> (732)
(C) high
> <smiles> (732)
O=C(N(c(cccc1)c1)C)C
$$$$
2-hydroxyacetanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 9 2 0
2 11 1 0
M END
> <ID> (733)
922
> <NAME> (733)
2-hydroxyacetanilide
> <SOL> (733)
-2.24
> <SOL_classification> (733)
(B) medium
> <smiles> (733)
O=C(Nc(c(O)ccc1)c1)C
$$$$
naepaine
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2588 -12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <ID> (734)
924
> <NAME> (734)
naepaine
> <SOL> (734)
-3.27
> <SOL_classification> (734)
(A) low
> <smiles> (734)
c1cc(N)ccc1C(=O)OCCNCCCCC
$$$$
nimetazepam
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -1.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 -4.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -5.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 -4.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
8 15 2 3
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 7 1 0
21 22 2 0
22 1 1 0
M CHG 2 3 1 4 -1
M END
> <ID> (735)
925
> <NAME> (735)
nimetazepam
> <SOL> (735)
-3.8
> <SOL_classification> (735)
(A) low
> <smiles> (735)
c1c(N(=O)(=O))cc2C(c3ccccc3)=NCC(=O)N(C)c2c1
$$$$
stadacaine
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
3 9 2 0
9 10 1 0
10 11 2 0
11 1 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
M END
> <ID> (736)
926
> <NAME> (736)
stadacaine
> <SOL> (736)
-3.84
> <SOL_classification> (736)
(A) low
> <smiles> (736)
c1cc(OCCCC)ccc1C(=O)OCCN(CC)CC
$$$$
tripelenamine
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5966 1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1966 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7947 1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7874 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 5.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 5.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
2 16 1 0
16 17 2 0
17 18 1 0
1 19 1 0
19 18 2 0
M END
> <ID> (737)
927
> <NAME> (737)
tripelenamine
> <SOL> (737)
-2.64
> <SOL_classification> (737)
(B) medium
> <smiles> (737)
n(c(N(Cc(cccc1)c1)CCN(C)C)ccc2)c2
$$$$
medrogestone
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
6 8 2 3
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
13 17 1 0
13 18 1 0
18 10 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 9 1 0
22 23 1 0
23 5 1 0
23 24 1 0
23 25 1 0
25 1 1 0
M END
> <ID> (738)
929
> <NAME> (738)
medrogestone
> <SOL> (738)
-5.27
> <SOL_classification> (738)
(A) low
> <smiles> (738)
C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(C)C4(C)CCC3C2(C)C1
$$$$
megestrol_acetate
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
6 8 2 3
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
13 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
13 21 1 0
21 10 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 9 1 0
25 26 1 0
26 5 1 0
26 27 1 0
26 28 1 0
28 1 1 0
M END
> <ID> (739)
930
> <NAME> (739)
megestrol_acetate
> <SOL> (739)
-5.35
> <SOL_classification> (739)
(A) low
> <smiles> (739)
C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C1
$$$$
ethylcyclohexane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (740)
931
> <NAME> (740)
ethylcyclohexane
> <SOL> (740)
-4.25
> <SOL_classification> (740)
(A) low
> <smiles> (740)
C1CCCCC1CC
$$$$
4,5-dichloroquiaiacol
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (741)
932
> <NAME> (741)
4,5-dichloroquiaiacol
> <SOL> (741)
-2.53
> <SOL_classification> (741)
(B) medium
> <smiles> (741)
c1c(Cl)c(Cl)cc(O)c1OC
$$$$
L-carvone
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
3 10 1 0
2 11 1 0
11 6 1 0
M END
> <ID> (742)
934
> <NAME> (742)
L-carvone
> <SOL> (742)
-2.06
> <SOL_classification> (742)
(B) medium
> <smiles> (742)
O=C(C(=CCC1C(=C)C)C)C1
$$$$
Nitroguanidine
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
M CHG 2 1 -1 2 1
M END
> <ID> (743)
935
> <NAME> (743)
Nitroguanidine
> <SOL> (743)
-1.37
> <SOL_classification> (743)
(B) medium
> <smiles> (743)
O=N(=O)NC(=N)N
$$$$
Chloroacetamide
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
M END
> <ID> (744)
936
> <NAME> (744)
Chloroacetamide
> <SOL> (744)
-0.02
> <SOL_classification> (744)
(C) high
> <smiles> (744)
O=C(N)CCl
$$$$
Parabanic_Acid
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
2 8 1 0
8 6 1 0
M END
> <ID> (745)
937
> <NAME> (745)
Parabanic_Acid
> <SOL> (745)
-0.4
> <SOL_classification> (745)
(C) high
> <smiles> (745)
O=C(NC(=O)C1=O)N1
$$$$
beta-Iodopropionic_Acid
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
M END
> <ID> (746)
939
> <NAME> (746)
beta-Iodopropionic_Acid
> <SOL> (746)
-0.43
> <SOL_classification> (746)
(C) high
> <smiles> (746)
O=C(O)CCI
$$$$
Nitroglycerin
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -2.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5421 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
6 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
M CHG 6 1 -1 2 1 8 1 9 -1 13 1 14 -1
M END
> <ID> (747)
940
> <NAME> (747)
Nitroglycerin
> <SOL> (747)
-2.22
> <SOL_classification> (747)
(B) medium
> <smiles> (747)
O=N(=O)OCC(ON(=O)=O)CON(=O)=O
$$$$
1-Acetylurea
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
2 7 1 0
M END
> <ID> (748)
941
> <NAME> (748)
1-Acetylurea
> <SOL> (748)
-0.9
> <SOL_classification> (748)
(C) high
> <smiles> (748)
O=C(NC(=O)C)N
$$$$
Glycerol
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID> (749)
942
> <NAME> (749)
Glycerol
> <SOL> (749)
1.12
> <SOL_classification> (749)
(C) high
> <smiles> (749)
OCC(O)CO
$$$$
Alloxan
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
2 10 1 0
10 8 1 0
M END
> <ID> (750)
944
> <NAME> (750)
Alloxan
> <SOL> (750)
-1.25
> <SOL_classification> (750)
(B) medium
> <smiles> (750)
O=C(NC(=O)C(=O)C1=O)N1
$$$$
5-Nitrobarbituric_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
6 10 1 0
10 11 2 0
2 12 1 0
12 10 1 0
M CHG 2 7 1 8 -1
M END
> <ID> (751)
945
> <NAME> (751)
5-Nitrobarbituric_Acid
> <SOL> (751)
-2.28
> <SOL_classification> (751)
(B) medium
> <smiles> (751)
O=C(NC(=O)C(N(=O)=O)C1=O)N1
$$$$
4(3H)-Pyrimidone
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 3
6 7 1 0
7 2 1 0
M END
> <ID> (752)
946
> <NAME> (752)
4(3H)-Pyrimidone
> <SOL> (752)
0.59
> <SOL_classification> (752)
(C) high
> <smiles> (752)
O=C1N=CN=CC1
$$$$
Succinimide
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
2 7 1 0
7 6 1 0
M END
> <ID> (753)
947
> <NAME> (753)
Succinimide
> <SOL> (753)
0.3
> <SOL_classification> (753)
(C) high
> <smiles> (753)
O=C(NC(=O)C1)C1
$$$$
2,5-Piperazinedione
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
2 8 1 0
8 7 1 0
M END
> <ID> (754)
949
> <NAME> (754)
2,5-Piperazinedione
> <SOL> (754)
-0.83
> <SOL_classification> (754)
(C) high
> <smiles> (754)
O=C(NCC(=O)N1)C1
$$$$
Allantoin
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.8329 -3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 -2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -0.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
4 9 1 0
9 8 1 0
9 10 2 0
2 11 1 0
M END
> <ID> (755)
950
> <NAME> (755)
Allantoin
> <SOL> (755)
-1.6
> <SOL_classification> (755)
(B) medium
> <smiles> (755)
O=C(NC(NC(=O)N1)C1=O)N
$$$$
bis-(2-chloroethyl)-sulfoxide
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID> (756)
951
> <NAME> (756)
bis-(2-chloroethyl)-sulfoxide
> <SOL> (756)
-1.16
> <SOL_classification> (756)
(B) medium
> <smiles> (756)
ClCCS(=O)CCCl
$$$$
bis-(2.chloroethyl)-sulfone
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 2 0
4 7 1 0
7 8 1 0
M END
> <ID> (757)
952
> <NAME> (757)
bis-(2.chloroethyl)-sulfone
> <SOL> (757)
-1.5
> <SOL_classification> (757)
(B) medium
> <smiles> (757)
ClCCS(=O)(=O)CCl
$$$$
3-Hydroxytetrahydrofuran
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID> (758)
954
> <NAME> (758)
3-Hydroxytetrahydrofuran
> <SOL> (758)
1.05
> <SOL_classification> (758)
(C) high
> <smiles> (758)
O(CC(O)C1)C1
$$$$
alpha-Aminobutyric_Acid
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
M END
> <ID> (759)
955
> <NAME> (759)
alpha-Aminobutyric_Acid
> <SOL> (759)
0.31
> <SOL_classification> (759)
(C) high
> <smiles> (759)
CCC(N)C(=O)O
$$$$
beta-Aminobutyric_Acid
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID> (760)
956
> <NAME> (760)
beta-Aminobutyric_Acid
> <SOL> (760)
1.08
> <SOL_classification> (760)
(C) high
> <smiles> (760)
O=C(O)CC(N)C
$$$$
Threonine
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
M END
> <ID> (761)
957
> <NAME> (761)
Threonine
> <SOL> (761)
-0.09
> <SOL_classification> (761)
(C) high
> <smiles> (761)
O=C(O)C(N)C(O)C
$$$$
Orotic_Acid
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
7 11 2 3
11 1 1 0
M END
> <ID> (762)
959
> <NAME> (762)
Orotic_Acid
> <SOL> (762)
-1.93
> <SOL_classification> (762)
(B) medium
> <smiles> (762)
C1(=O)NC(=O)NC(C(=O)O)=C1
$$$$
Hypoxanthine
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 4 2 0
8 9 1 0
9 1 1 0
9 10 2 0
M END
> <ID> (763)
960
> <NAME> (763)
Hypoxanthine
> <SOL> (763)
-2.29
> <SOL_classification> (763)
(B) medium
> <smiles> (763)
N1C=Nc2ncnc2C1(=O)
$$$$
2-Hydroxypyridine
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
1 7 1 0
7 6 2 0
M END
> <ID> (764)
961
> <NAME> (764)
2-Hydroxypyridine
> <SOL> (764)
1.02
> <SOL_classification> (764)
(C) high
> <smiles> (764)
n(c(O)ccc1)c1
$$$$
3-Hydroxypyridine
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
1 7 1 0
7 5 2 0
M END
> <ID> (765)
962
> <NAME> (765)
3-Hydroxypyridine
> <SOL> (765)
-0.46
> <SOL_classification> (765)
(C) high
> <smiles> (765)
n(cccc1O)c1
$$$$
Adenine
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
3 7 2 0
7 6 1 0
7 8 1 0
2 9 1 0
1 10 1 0
10 8 2 0
M END
> <ID> (766)
964
> <NAME> (766)
Adenine
> <SOL> (766)
-2.12
> <SOL_classification> (766)
(B) medium
> <smiles> (766)
n(c(c(ncn1)c1n2)N)c2
$$$$
1,3-Dichloro-5,5-dimethylhydantoin
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
4 7 1 0
4 8 1 0
3 9 1 0
2 10 1 0
10 5 1 0
10 11 1 0
M END
> <ID> (767)
965
> <NAME> (767)
1,3-Dichloro-5,5-dimethylhydantoin
> <SOL> (767)
-2.6
> <SOL_classification> (767)
(B) medium
> <smiles> (767)
O=C(N(C(C1=O)(C)C)Cl)N1Cl
$$$$
5-Methyl-2-thiouracil
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
3 7 1 0
1 8 1 0
8 5 2 0
8 9 1 0
M END
> <ID> (768)
966
> <NAME> (768)
5-Methyl-2-thiouracil
> <SOL> (768)
-2.45
> <SOL_classification> (768)
(B) medium
> <smiles> (768)
n(cc(c(n1)O)C)c1S
$$$$
Methylthiouracil
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
1 8 1 0
8 6 2 0
8 9 1 0
M END
> <ID> (769)
967
> <NAME> (769)
Methylthiouracil
> <SOL> (769)
-2.43
> <SOL_classification> (769)
(B) medium
> <smiles> (769)
n(c(O)cc(n1)C)c1S
$$$$
5-Ethylhydantoin
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.8264 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 3 1 0
8 9 2 0
M END
> <ID> (770)
969
> <NAME> (770)
5-Ethylhydantoin
> <SOL> (770)
-0.06
> <SOL_classification> (770)
(C) high
> <smiles> (770)
CCC1NC(=O)NC1(=O)
$$$$
Methazolamide
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-0.1779 -3.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7191 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 0.8573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 2 0
10 13 1 0
9 14 1 0
14 5 1 0
M END
> <ID> (771)
970
> <NAME> (771)
Methazolamide
> <SOL> (771)
-1.83
> <SOL_classification> (771)
(B) medium
> <smiles> (771)
CC(=O)N=C1N(C)N=C(S(=O)(=O)N)S1
$$$$
Glutamine
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (772)
971
> <NAME> (772)
Glutamine
> <SOL> (772)
-0.55
> <SOL_classification> (772)
(C) high
> <smiles> (772)
O=C(O)C(N)CCC(=O)N
$$$$
Dazomet
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 2 0
1 8 1 0
8 5 1 0
1 9 1 0
M END
> <ID> (773)
972
> <NAME> (773)
Dazomet
> <SOL> (773)
-2.13
> <SOL_classification> (773)
(B) medium
> <smiles> (773)
N(CSC(N1C)=S)(C1)C
$$$$
4,5,7-Trichloro-2,1,3-benzothiadiazole
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 6 1 0
10 11 1 0
11 1 2 0
11 12 1 0
M END
> <ID> (774)
975
> <NAME> (774)
4,5,7-Trichloro-2,1,3-benzothiadiazole
> <SOL> (774)
-4.98
> <SOL_classification> (774)
(A) low
> <smiles> (774)
c1c(Cl)c(Cl)c2nsnc2c1Cl
$$$$
Pteridine
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
M END
> <ID> (775)
977
> <NAME> (775)
Pteridine
> <SOL> (775)
0.02
> <SOL_classification> (775)
(C) high
> <smiles> (775)
c1cnc2cncnc2n1
$$$$
Urocanic_Acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
6 10 2 3
10 9 1 0
M END
> <ID> (776)
981
> <NAME> (776)
Urocanic_Acid
> <SOL> (776)
-1.96
> <SOL_classification> (776)
(B) medium
> <smiles> (776)
O=C(O)C=CC(N=CN1)=C1
$$$$
1-Methyluric_Acid
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
6 10 2 3
10 11 1 0
11 8 1 0
10 12 1 0
12 2 1 0
12 13 2 0
M END
> <ID> (777)
982
> <NAME> (777)
1-Methyluric_Acid
> <SOL> (777)
-1.56
> <SOL_classification> (777)
(B) medium
> <smiles> (777)
CN1C(=O)NC(NC2=O)=C(N2)C1=O
$$$$
Isosorbide_Dinitrate
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-4.7849 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 1.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 0.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 -1.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
6 14 1 0
14 9 1 0
14 15 1 0
5 16 1 0
16 15 1 0
M CHG 4 1 -1 2 1 11 1 12 -1
M END
> <ID> (778)
984
> <NAME> (778)
Isosorbide_Dinitrate
> <SOL> (778)
-2.63
> <SOL_classification> (778)
(B) medium
> <smiles> (778)
O=N(=O)OC(C(OCC1ON(=O)=O)C1O2)C2
$$$$
Histidine
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 -3.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
7 11 2 3
11 10 1 0
M END
> <ID> (779)
985
> <NAME> (779)
Histidine
> <SOL> (779)
-0.53
> <SOL_classification> (779)
(C) high
> <smiles> (779)
O=C(O)C(N)CC(N=CN1)=C1
$$$$
Allicin
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
M END
> <ID> (780)
986
> <NAME> (780)
Allicin
> <SOL> (780)
-0.83
> <SOL_classification> (780)
(C) high
> <smiles> (780)
C=CCS(=O)SCC=C
$$$$
Daminozide
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
M END
> <ID> (781)
987
> <NAME> (781)
Daminozide
> <SOL> (781)
-0.2
> <SOL_classification> (781)
(C) high
> <smiles> (781)
CN(C)NC(=O)CCC(O)=O
$$$$
d-Quercitol
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 2 1 0
M END
> <ID> (782)
989
> <NAME> (782)
d-Quercitol
> <SOL> (782)
-0.17
> <SOL_classification> (782)
(C) high
> <smiles> (782)
OC1C(O)C(O)C(O)C(O)C1
$$$$
D-Inositol
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 2 1 0
11 12 1 0
M END
> <ID> (783)
990
> <NAME> (783)
D-Inositol
> <SOL> (783)
0.35
> <SOL_classification> (783)
(C) high
> <smiles> (783)
OC1C(O)C(O)C(O)C(O)C1O
$$$$
n-Amyl_Carbamate
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID> (784)
991
> <NAME> (784)
n-Amyl_Carbamate
> <SOL> (784)
-1.47
> <SOL_classification> (784)
(B) medium
> <smiles> (784)
NC(=O)OCCCCC
$$$$
Sorbitol
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
M END
> <ID> (785)
994
> <NAME> (785)
Sorbitol
> <SOL> (785)
1.09
> <SOL_classification> (785)
(C) high
> <smiles> (785)
OCC(O)C(O)C(O)C(O)CO
$$$$
Quintozene
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
7 10 1 0
6 11 1 0
5 12 1 0
4 13 1 0
13 8 2 0
13 14 1 0
M CHG 2 1 -1 2 1
M END
> <ID> (786)
995
> <NAME> (786)
Quintozene
> <SOL> (786)
-5.82
> <SOL_classification> (786)
(A) low
> <smiles> (786)
O=N(=O)c(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl
$$$$
Bromoxynil
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 3 0
6 9 1 0
9 10 2 0
10 2 1 0
10 11 1 0
M END
> <ID> (787)
996
> <NAME> (787)
Bromoxynil
> <SOL> (787)
-3.33
> <SOL_classification> (787)
(A) low
> <smiles> (787)
Oc1c(Br)cc(C#N)cc1Br
$$$$
3,5-Diiodosalicylic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
7 11 1 0
4 12 1 0
12 9 2 0
M END
> <ID> (788)
997
> <NAME> (788)
3,5-Diiodosalicylic_Acid
> <SOL> (788)
-3.31
> <SOL_classification> (788)
(A) low
> <smiles> (788)
O=C(O)c(c(O)c(cc1I)I)c1
$$$$
o-Iodobenzoic_Acid
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID> (789)
999
> <NAME> (789)
o-Iodobenzoic_Acid
> <SOL> (789)
-2.73
> <SOL_classification> (789)
(B) medium
> <smiles> (789)
O=C(O)c(c(ccc1)I)c1
$$$$
2-Methylpteridine
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 4 1 0
10 11 2 0
11 1 1 0
M END
> <ID> (790)
1000
> <NAME> (790)
2-Methylpteridine
> <SOL> (790)
-0.12
> <SOL_classification> (790)
(C) high
> <smiles> (790)
c1cnc2c(C)ncnc2n1
$$$$
4-Methylpteridine
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 4 1 0
10 11 2 0
11 1 1 0
M END
> <ID> (791)
1001
> <NAME> (791)
4-Methylpteridine
> <SOL> (791)
-0.47
> <SOL_classification> (791)
(C) high
> <smiles> (791)
c1cnc2cnc(C)nc2n1
$$$$
7-Methylpteridine
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 1 1 0
M END
> <ID> (792)
1002
> <NAME> (792)
7-Methylpteridine
> <SOL> (792)
0.06
> <SOL_classification> (792)
(C) high
> <smiles> (792)
c1c(C)nc2cncnc2n1
$$$$
4-Methoxypteridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 2 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M END
> <ID> (793)
1004
> <NAME> (793)
4-Methoxypteridine
> <SOL> (793)
-1.11
> <SOL_classification> (793)
(B) medium
> <smiles> (793)
c1cnc2cnc(OC)nc2n1
$$$$
7-Methoxypteridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 1 1 0
M END
> <ID> (794)
1005
> <NAME> (794)
7-Methoxypteridine
> <SOL> (794)
-0.91
> <SOL_classification> (794)
(C) high
> <smiles> (794)
c1c(OC)nc2cncnc2n1
$$$$
2-Methylthiopteridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -2.9981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M END
> <ID> (795)
1006
> <NAME> (795)
2-Methylthiopteridine
> <SOL> (795)
-1.76
> <SOL_classification> (795)
(B) medium
> <smiles> (795)
c1cnc2c(SC)ncnc2n1
$$$$
4-Methylthiopteridine
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.5017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 2 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M END
> <ID> (796)
1007
> <NAME> (796)
4-Methylthiopteridine
> <SOL> (796)
-2.36
> <SOL_classification> (796)
(B) medium
> <smiles> (796)
c1cnc2cnc(SC)nc2n1
$$$$
Salicylaldehyde
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
3 9 1 0
9 8 2 0
M END
> <ID> (797)
1009
> <NAME> (797)
Salicylaldehyde
> <SOL> (797)
-0.86
> <SOL_classification> (797)
(C) high
> <smiles> (797)
O=Cc(c(O)ccc1)c1
$$$$
Gallic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
4 12 1 0
12 10 2 0
M END
> <ID> (798)
1010
> <NAME> (798)
Gallic_Acid
> <SOL> (798)
-1.16
> <SOL_classification> (798)
(B) medium
> <smiles> (798)
O=C(O)c(cc(O)c(O)c1O)c1
$$$$
Salicylamide
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 9 2 0
M END
> <ID> (799)
1011
> <NAME> (799)
Salicylamide
> <SOL> (799)
-1.76
> <SOL_classification> (799)
(B) medium
> <smiles> (799)
O=C(N)c(c(O)ccc1)c1
$$$$
4-Phenylsemicarbazide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
M END
> <ID> (800)
1012
> <NAME> (800)
4-Phenylsemicarbazide
> <SOL> (800)
-2.33
> <SOL_classification> (800)
(B) medium
> <smiles> (800)
c1ccccc1NC(=O)NN
$$$$
Sulfaguanidine
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -5.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -5.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
M END
> <ID> (801)
1014
> <NAME> (801)
Sulfaguanidine
> <SOL> (801)
-1.99
> <SOL_classification> (801)
(B) medium
> <smiles> (801)
c1cc(N)ccc1S(=O)(=O)NC(=N)N
$$$$
3-Methylcyclohexanone
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 6 1 0
M END
> <ID> (802)
1015
> <NAME> (802)
3-Methylcyclohexanone
> <SOL> (802)
-1.87
> <SOL_classification> (802)
(B) medium
> <smiles> (802)
O=C(CCCC1C)C1
$$$$
2-Methylcyclohexanone
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 1 1 0
7 8 2 0
M END
> <ID> (803)
1016
> <NAME> (803)
2-Methylcyclohexanone
> <SOL> (803)
-0.94
> <SOL_classification> (803)
(C) high
> <smiles> (803)
C1CCCC(C)C1=O
$$$$
n-Hexyl_Carbamate
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID> (804)
1017
> <NAME> (804)
n-Hexyl_Carbamate
> <SOL> (804)
-1.92
> <SOL_classification> (804)
(B) medium
> <smiles> (804)
NC(=O)OCCCCCC
$$$$
Phthalic_Anhydride
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
2 11 1 0
11 6 1 0
11 10 2 0
M END
> <ID> (805)
1019
> <NAME> (805)
Phthalic_Anhydride
> <SOL> (805)
-1.39
> <SOL_classification> (805)
(B) medium
> <smiles> (805)
O=C(OC(=O)c1cccc2)c12
$$$$
Chlorfenac
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
6 11 1 0
5 12 1 0
12 9 2 0
12 13 1 0
M END
> <ID> (806)
1020
> <NAME> (806)
Chlorfenac
> <SOL> (806)
-3.08
> <SOL_classification> (806)
(A) low
> <smiles> (806)
O=C(O)Cc(c(ccc1Cl)Cl)c1Cl
$$$$
2,4,5-T
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
9 12 1 0
7 13 1 0
6 14 1 0
14 10 2 0
M END
> <ID> (807)
1021
> <NAME> (807)
2,4,5-T
> <SOL> (807)
-2.96
> <SOL_classification> (807)
(B) medium
> <smiles> (807)
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1
$$$$
Trifluoro-o-toluic_Acid
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -3.6015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
M END
> <ID> (808)
1022
> <NAME> (808)
Trifluoro-o-toluic_Acid
> <SOL> (808)
-1.6
> <SOL_classification> (808)
(B) medium
> <smiles> (808)
OC(=O)c1ccccc1C(F)(F)F
$$$$
2-Chlorophenoxyacetic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
5.2024 -2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
M END
> <ID> (809)
1024
> <NAME> (809)
2-Chlorophenoxyacetic_Acid
> <SOL> (809)
-2.16
> <SOL_classification> (809)
(B) medium
> <smiles> (809)
OC(=O)COc1ccccc1Cl
$$$$
4-Chlorophenoxyacetic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
6 12 1 0
12 10 2 0
M END
> <ID> (810)
1025
> <NAME> (810)
4-Chlorophenoxyacetic_Acid
> <SOL> (810)
-2.29
> <SOL_classification> (810)
(B) medium
> <smiles> (810)
O=C(O)COc(ccc(c1)Cl)c1
$$$$
Chloramben_Methyl_Ester
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
6 12 1 0
5 13 1 0
13 10 2 0
M END
> <ID> (811)
1026
> <NAME> (811)
Chloramben_Methyl_Ester
> <SOL> (811)
-3.26
> <SOL_classification> (811)
(A) low
> <smiles> (811)
O=C(OC)c(c(c(N)cc1Cl)Cl)c1
$$$$
Cyclohexanol_Acetate
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (812)
1027
> <NAME> (812)
Cyclohexanol_Acetate
> <SOL> (812)
-1.67
> <SOL_classification> (812)
(B) medium
> <smiles> (812)
C1CCCCC1OC(=O)C
$$$$
Vanillic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 9 2 0
M END
> <ID> (813)
1029
> <NAME> (813)
Vanillic_Acid
> <SOL> (813)
-2.05
> <SOL_classification> (813)
(B) medium
> <smiles> (813)
O=C(O)c(ccc(O)c1OC)c1
$$$$
Phenol,_4-chloro-3,5-dimethyl-
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
4 9 1 0
2 10 1 0
10 6 2 0
M END
> <ID> (814)
1030
> <NAME> (814)
Phenol,_4-chloro-3,5-dimethyl-
> <SOL> (814)
-2.8
> <SOL_classification> (814)
(B) medium
> <smiles> (814)
Oc(cc(c(c1C)Cl)C)c1
$$$$
m-Aminoacetophenone
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (815)
1031
> <NAME> (815)
m-Aminoacetophenone
> <SOL> (815)
-1.28
> <SOL_classification> (815)
(B) medium
> <smiles> (815)
c1ccc(N)cc1C(=O)C
$$$$
p-Aminoacetophenone
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
3 9 1 0
9 8 2 0
2 10 1 0
M END
> <ID> (816)
1032
> <NAME> (816)
p-Aminoacetophenone
> <SOL> (816)
-1.61
> <SOL_classification> (816)
(B) medium
> <smiles> (816)
O=C(c(ccc(N)c1)c1)C
$$$$
2,3-Xylenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
4 7 1 0
3 8 1 0
2 9 1 0
9 6 2 0
M END
> <ID> (817)
1034
> <NAME> (817)
2,3-Xylenol
> <SOL> (817)
-1.43
> <SOL_classification> (817)
(B) medium
> <smiles> (817)
Oc(c(c(cc1)C)C)c1
$$$$
2,5-Xylenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
3 8 1 0
2 9 1 0
9 6 2 0
M END
> <ID> (818)
1035
> <NAME> (818)
2,5-Xylenol
> <SOL> (818)
-1.54
> <SOL_classification> (818)
(B) medium
> <smiles> (818)
Oc(c(ccc1C)C)c1
$$$$
2,6-Xylenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
2 8 1 0
8 6 2 0
8 9 1 0
M END
> <ID> (819)
1036
> <NAME> (819)
2,6-Xylenol
> <SOL> (819)
-1.31
> <SOL_classification> (819)
(B) medium
> <smiles> (819)
Oc(c(ccc1)C)c1C
$$$$
3,4-Xylenol
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
2 9 1 0
9 6 2 0
M END
> <ID> (820)
1037
> <NAME> (820)
3,4-Xylenol
> <SOL> (820)
-1.41
> <SOL_classification> (820)
(B) medium
> <smiles> (820)
Oc(ccc(c1C)C)c1
$$$$
Endothall
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
1.2313 0.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 3.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 4.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6849 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 2.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
4 13 1 0
13 10 1 0
13 12 1 0
M END
> <ID> (821)
1039
> <NAME> (821)
Endothall
> <SOL> (821)
-0.27
> <SOL_classification> (821)
(C) high
> <smiles> (821)
O=C(O)C(C(C(=O)O)C(O1)CC2)C12
$$$$
N,N-Diallyldichloroacetamide
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 4.1994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 2.3976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
3 7 1 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 1 0
10 12 1 0
M END
> <ID> (822)
1040
> <NAME> (822)
N,N-Diallyldichloroacetamide
> <SOL> (822)
-1.62
> <SOL_classification> (822)
(B) medium
> <smiles> (822)
O=C(N(CC=C)CC=C)C(Cl)Cl
$$$$
Chloralose
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.7333 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 2.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 -0.3906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 -2.3599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 -1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
2 11 1 0
11 5 1 0
11 12 1 0
1 13 1 0
13 12 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <ID> (823)
1041
> <NAME> (823)
Chloralose
> <SOL> (823)
-1.84
> <SOL_classification> (823)
(B) medium
> <smiles> (823)
O(C(OC(C1O)C(O)CO)C1O2)C2C(Cl)(Cl)Cl
$$$$
Phenylethanolamine
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 1 0
M END
> <ID> (824)
1042
> <NAME> (824)
Phenylethanolamine
> <SOL> (824)
-0.48
> <SOL_classification> (824)
(C) high
> <smiles> (824)
OC(c(cccc1)c1)CN
$$$$
2-Chloroallyl_Diethyldithiocarbamate
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
M END
> <ID> (825)
1044
> <NAME> (825)
2-Chloroallyl_Diethyldithiocarbamate
> <SOL> (825)
-3.39
> <SOL_classification> (825)
(A) low
> <smiles> (825)
CCN(CC)C(=S)SCC(Cl)=C
$$$$
2,4-Octadione
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (826)
1045
> <NAME> (826)
2,4-Octadione
> <SOL> (826)
-1.56
> <SOL_classification> (826)
(B) medium
> <smiles> (826)
CCCCC(=O)CC(=O)C
$$$$
3-Propyl-2,4-pentadione
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (827)
1046
> <NAME> (827)
3-Propyl-2,4-pentadione
> <SOL> (827)
-0.88
> <SOL_classification> (827)
(C) high
> <smiles> (827)
CC(=O)C(CCC)C(=O)C
$$$$
5,5-Dimethyl-2,4-hexadione
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (828)
1047
> <NAME> (828)
5,5-Dimethyl-2,4-hexadione
> <SOL> (828)
-1.63
> <SOL_classification> (828)
(B) medium
> <smiles> (828)
CC(C)(C)C(=O)CC(=O)C
$$$$
Pelletierine
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID> (829)
1049
> <NAME> (829)
Pelletierine
> <SOL> (829)
-0.45
> <SOL_classification> (829)
(C) high
> <smiles> (829)
N1CCCCC1CC(=O)C
$$$$
Isocarbamid
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 -3.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -2.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2099 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9887 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
M END
> <ID> (830)
1050
> <NAME> (830)
Isocarbamid
> <SOL> (830)
-2.15
> <SOL_classification> (830)
(B) medium
> <smiles> (830)
O=C1NCCN1C(=O)NCC(C)C
$$$$
1,1,3-Trimethylcyclopentane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.9414 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 2 1 0
M END
> <ID> (831)
1051
> <NAME> (831)
1,1,3-Trimethylcyclopentane
> <SOL> (831)
-4.48
> <SOL_classification> (831)
(A) low
> <smiles> (831)
CC1(C)CC(C)CC1
$$$$
1,4-Dimethylcyclohexane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 2 1 0
M END
> <ID> (832)
1052
> <NAME> (832)
1,4-Dimethylcyclohexane
> <SOL> (832)
-4.47
> <SOL_classification> (832)
(A) low
> <smiles> (832)
CC1CCC(C)CC1
$$$$
n-Propylcyclopentane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 1 1 0
M END
> <ID> (833)
1054
> <NAME> (833)
n-Propylcyclopentane
> <SOL> (833)
-4.74
> <SOL_classification> (833)
(A) low
> <smiles> (833)
C1C(CCC)CCC1
$$$$
trans-1,2-Dimethylcyclohexane
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 1 1 0
M END
> <ID> (834)
1055
> <NAME> (834)
trans-1,2-Dimethylcyclohexane
> <SOL> (834)
-4.33
> <SOL_classification> (834)
(A) low
> <smiles> (834)
C1C(C)C(C)CCC1
$$$$
n-Heptyl_Carbamate
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID> (835)
1056
> <NAME> (835)
n-Heptyl_Carbamate
> <SOL> (835)
-2.62
> <SOL_classification> (835)
(B) medium
> <smiles> (835)
NC(=O)OCCCCCCC
$$$$
2-Ethyl-1,3-hexanediol
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2431 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 1 0
M END
> <ID> (836)
1057
> <NAME> (836)
2-Ethyl-1,3-hexanediol
> <SOL> (836)
-0.54
> <SOL_classification> (836)
(C) high
> <smiles> (836)
CCCC(O)C(CC)CO
$$$$
Methazole
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
6.1467 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 7 1 0
6 15 1 0
15 2 1 0
15 16 2 0
M END
> <ID> (837)
1059
> <NAME> (837)
Methazole
> <SOL> (837)
-2.82
> <SOL_classification> (837)
(B) medium
> <smiles> (837)
CN2C(=O)ON(c1ccc(Cl)c(Cl)c1)C2=O
$$$$
Tricyclazole
RDKit 2D
13 15 0 0 0 0 0 0 0 0999 V2000
-1.8591 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -1.9215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 -1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 8 1 0
12 13 1 0
13 2 1 0
13 6 2 0
M END
> <ID> (838)
1060
> <NAME> (838)
Tricyclazole
> <SOL> (838)
-2.07
> <SOL_classification> (838)
(B) medium
> <smiles> (838)
Cc1cccc2sc3nncn3c12
$$$$
Dichlorprop
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
7 12 1 0
6 13 1 0
13 10 2 0
4 14 1 0
M END
> <ID> (839)
1061
> <NAME> (839)
Dichlorprop
> <SOL> (839)
-2.45
> <SOL_classification> (839)
(B) medium
> <smiles> (839)
O=C(O)C(Oc(c(cc(c1)Cl)Cl)c1)C
$$$$
Atropic_Acid
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
9 11 1 0
M END
> <ID> (840)
1062
> <NAME> (840)
Atropic_Acid
> <SOL> (840)
-2.06
> <SOL_classification> (840)
(B) medium
> <smiles> (840)
c1ccccc1C(=C)C(=O)O
$$$$
(4-Chloro-2-methylphenoxy)acetic_Acid
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
7 12 1 0
6 13 1 0
13 10 2 0
M END
> <ID> (841)
1064
> <NAME> (841)
(4-Chloro-2-methylphenoxy)acetic_Acid
> <SOL> (841)
-2.23
> <SOL_classification> (841)
(B) medium
> <smiles> (841)
O=C(O)COc(c(cc(c1)Cl)C)c1
$$$$
3,5-Diiodotyrosine
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
9 11 1 0
8 12 1 0
7 13 1 0
3 14 1 0
2 15 1 0
M END
> <ID> (842)
1065
> <NAME> (842)
3,5-Diiodotyrosine
> <SOL> (842)
-2.86
> <SOL_classification> (842)
(B) medium
> <smiles> (842)
O=C(C(Cc1cc(c(c(c1)I)O)I)N)O
$$$$
Hydrocinnamic_Acid
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
M END
> <ID> (843)
1066
> <NAME> (843)
Hydrocinnamic_Acid
> <SOL> (843)
-1.41
> <SOL_classification> (843)
(B) medium
> <smiles> (843)
O=C(O)CCc(cccc1)c1
$$$$
dl-Tropic_Acid
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
3 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
M END
> <ID> (844)
1067
> <NAME> (844)
dl-Tropic_Acid
> <SOL> (844)
-0.93
> <SOL_classification> (844)
(C) high
> <smiles> (844)
OCC(C(O)=O)c1ccccc1
$$$$
p-Aminopropiophenone
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
3 9 1 0
9 8 2 0
2 10 1 0
10 11 1 0
M END
> <ID> (845)
1069
> <NAME> (845)
p-Aminopropiophenone
> <SOL> (845)
-2.63
> <SOL_classification> (845)
(B) medium
> <smiles> (845)
O=C(c(ccc(N)c1)c1)CC
$$$$
Propionanilide
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
M END
> <ID> (846)
1070
> <NAME> (846)
Propionanilide
> <SOL> (846)
-1.92
> <SOL_classification> (846)
(B) medium
> <smiles> (846)
c1ccccc1NC(=O)CC
$$$$
m-Tolyl_Methylcarbamate
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
11 12 1 0
M END
> <ID> (847)
1071
> <NAME> (847)
m-Tolyl_Methylcarbamate
> <SOL> (847)
-1.8
> <SOL_classification> (847)
(B) medium
> <smiles> (847)
O=C(Oc(cccc1C)c1)NC
$$$$
Levodopa
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
7 14 1 0
14 12 2 0
M END
> <ID> (848)
1072
> <NAME> (848)
Levodopa
> <SOL> (848)
-1.6
> <SOL_classification> (848)
(B) medium
> <smiles> (848)
O=C(O)C(N)Cc(ccc(O)c1O)c1
$$$$
l-Camphoronic_Acid
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
5 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 2 0
13 15 1 0
M END
> <ID> (849)
1074
> <NAME> (849)
l-Camphoronic_Acid
> <SOL> (849)
-0.29
> <SOL_classification> (849)
(C) high
> <smiles> (849)
OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O
$$$$
Ecgonine
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -0.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 1.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 3 1 0
12 13 1 0
13 1 1 0
M END
> <ID> (850)
1075
> <NAME> (850)
Ecgonine
> <SOL> (850)
-0.02
> <SOL_classification> (850)
(C) high
> <smiles> (850)
C1C(N2C)CC(O)C(C(=O)O)C2C1
$$$$
Azelaic_Acid
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
M END
> <ID> (851)
1076
> <NAME> (851)
Azelaic_Acid
> <SOL> (851)
-1.89
> <SOL_classification> (851)
(B) medium
> <smiles> (851)
O=C(O)CCCCCCCC(=O)O
$$$$
Thiofanox
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
5 10 1 0
10 11 1 0
11 12 1 0
2 13 1 0
13 14 1 0
M END
> <ID> (852)
1077
> <NAME> (852)
Thiofanox
> <SOL> (852)
-1.62
> <SOL_classification> (852)
(B) medium
> <smiles> (852)
O=C(ON=C(C(C)(C)C)CSC)NC
$$$$
n-Octyl_Carbamate
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
M END
> <ID> (853)
1079
> <NAME> (853)
n-Octyl_Carbamate
> <SOL> (853)
-3.3
> <SOL_classification> (853)
(A) low
> <smiles> (853)
CCCCCCCCOC(=O)N
$$$$
Chlordene
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
-2.6522 0.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 -1.7482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -1.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 2.7184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 2.3246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 1.4631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 2 3
13 14 1 0
14 10 1 0
14 15 1 0
15 2 1 0
15 7 1 0
15 16 1 0
M END
> <ID> (854)
1080
> <NAME> (854)
Chlordene
> <SOL> (854)
-5.64
> <SOL_classification> (854)
(A) low
> <smiles> (854)
ClC1=C(Cl)C(Cl)(C2(Cl)Cl)C3CC=CC3C12Cl
$$$$
1-Hydroxychlordene
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
1.0011 -2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -0.9204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 0.4222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 1.6969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 2.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 3.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -1.9308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
12 5 1 0
12 13 1 0
12 14 1 0
14 7 1 0
14 15 1 0
14 16 1 0
9 17 1 0
M END
> <ID> (855)
1081
> <NAME> (855)
1-Hydroxychlordene
> <SOL> (855)
-5.46
> <SOL_classification> (855)
(A) low
> <smiles> (855)
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
$$$$
Brompyrazone
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 3
5 6 1 0
5 7 1 0
7 8 2 3
8 9 1 0
9 2 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <ID> (856)
1082
> <NAME> (856)
Brompyrazone
> <SOL> (856)
-3.12
> <SOL_classification> (856)
(A) low
> <smiles> (856)
O=C1C(Br)=C(N)C=NN1c2ccccc2
$$$$
Captafol
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
6.9616 -2.2794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -0.2013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 -1.2719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -2.3052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
15 16 1 0
16 11 1 0
16 17 1 0
17 8 1 0
17 18 2 0
M END
> <ID> (857)
1084
> <NAME> (857)
Captafol
> <SOL> (857)
-5.4
> <SOL_classification> (857)
(A) low
> <smiles> (857)
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O
$$$$
4-Hydroxy-2-methylquinoline
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M END
> <ID> (858)
1085
> <NAME> (858)
4-Hydroxy-2-methylquinoline
> <SOL> (858)
-1.2
> <SOL_classification> (858)
(B) medium
> <smiles> (858)
c1ccc2c(O)cc(C)nc2c1
$$$$
Chlorfenprop-methyl
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 8 1 0
M END
> <ID> (859)
1086
> <NAME> (859)
Chlorfenprop-methyl
> <SOL> (859)
-3.77
> <SOL_classification> (859)
(A) low
> <smiles> (859)
COC(=O)C(Cl)Cc1ccc(Cl)cc1
$$$$
2,4-DB
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
7.8024 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8003 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8387 -0.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 8 1 0
14 15 1 0
M END
> <ID> (860)
1087
> <NAME> (860)
2,4-DB
> <SOL> (860)
-3.67
> <SOL_classification> (860)
(A) low
> <smiles> (860)
OC(=O)CCCOc1ccc(Cl)cc1Cl
$$$$
Sulfapyrazine
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -7.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <ID> (861)
1089
> <NAME> (861)
Sulfapyrazine
> <SOL> (861)
-3.7
> <SOL_classification> (861)
(A) low
> <smiles> (861)
c1cc(N)ccc1S(=O)(=O)Nc2cnccn2
$$$$
Meconin
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-4.6560 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 6 1 0
11 12 2 0
12 3 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (862)
1090
> <NAME> (862)
Meconin
> <SOL> (862)
-1.89
> <SOL_classification> (862)
(B) medium
> <smiles> (862)
COc1ccc2COC(=O)c2c1OC
$$$$
Opianic_Acid
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 2 0
13 4 1 0
13 14 1 0
14 15 1 0
M END
> <ID> (863)
1091
> <NAME> (863)
Opianic_Acid
> <SOL> (863)
-1.92
> <SOL_classification> (863)
(B) medium
> <smiles> (863)
OC(=O)c1c(C=O)ccc(OC)c1OC
$$$$
Mecoprop
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
7 12 1 0
6 13 1 0
13 10 2 0
4 14 1 0
M END
> <ID> (864)
1092
> <NAME> (864)
Mecoprop
> <SOL> (864)
-2.55
> <SOL_classification> (864)
(B) medium
> <smiles> (864)
O=C(O)C(Oc(c(cc(c1)Cl)C)c1)C
$$$$
Tranid
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
8.6528 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4997 1.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 0.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -0.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 2.1076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 3 0
10 13 1 0
13 14 1 0
14 9 1 0
14 15 1 0
15 7 1 0
15 16 1 0
M END
> <ID> (865)
1094
> <NAME> (865)
Tranid
> <SOL> (865)
-2.08
> <SOL_classification> (865)
(B) medium
> <smiles> (865)
CNC(=O)ON=C1C(C2)C(C#N)CC2C1Cl
$$$$
Quinethazone
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 -0.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 -2.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 7 1 0
13 14 1 0
14 3 1 0
9 15 1 0
15 16 1 0
15 17 2 0
15 18 2 0
M END
> <ID> (866)
1095
> <NAME> (866)
Quinethazone
> <SOL> (866)
-3.29
> <SOL_classification> (866)
(A) low
> <smiles> (866)
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
$$$$
Bentazon
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -1.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 2 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
3 13 1 0
13 14 1 0
13 15 1 0
2 16 1 0
16 8 2 0
16 12 1 0
M END
> <ID> (867)
1096
> <NAME> (867)
Bentazon
> <SOL> (867)
-2.68
> <SOL_classification> (867)
(B) medium
> <smiles> (867)
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12
$$$$
Inosine
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
6.1003 -4.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -4.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -2.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -6.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 3 1 0
8 9 1 0
5 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
19 10 1 0
19 13 2 0
M END
> <ID> (868)
1097
> <NAME> (868)
Inosine
> <SOL> (868)
-1.23
> <SOL_classification> (868)
(B) medium
> <smiles> (868)
OCC1OC(C(O)C1O)n2cnc3C(=O)NC=Nc23
$$$$
Anethole
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 3
8 9 1 0
2 10 1 0
10 6 2 0
1 11 1 0
M END
> <ID> (869)
1099
> <NAME> (869)
Anethole
> <SOL> (869)
-3.13
> <SOL_classification> (869)
(A) low
> <smiles> (869)
O(c(ccc(c1)C=CC)c1)C
$$$$
Chlorpropamide
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -8.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID> (870)
1100
> <NAME> (870)
Chlorpropamide
> <SOL> (870)
-3.03
> <SOL_classification> (870)
(A) low
> <smiles> (870)
c1cc(Cl)ccc1S(=O)(=O)NC(=O)NCCC
$$$$
Triforine
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 -0.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
5 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 9 1 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
15 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
M END
> <ID> (871)
1101
> <NAME> (871)
Triforine
> <SOL> (871)
-4.19
> <SOL_classification> (871)
(A) low
> <smiles> (871)
ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl
$$$$
Dyphylline
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.3560 1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 -4.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3028 -4.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
7 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
6 15 2 3
15 9 1 0
3 16 1 0
2 17 1 0
17 15 1 0
17 18 1 0
M END
> <ID> (872)
1102
> <NAME> (872)
Dyphylline
> <SOL> (872)
-0.17
> <SOL_classification> (872)
(C) high
> <smiles> (872)
O=C(N(C(=O)C(N(C=N1)CC(O)CO)=C12)C)N2C
$$$$
2,6-Diethylaniline
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
7 8 1 0
2 9 1 0
9 6 2 0
9 10 1 0
10 11 1 0
M END
> <ID> (873)
1104
> <NAME> (873)
2,6-Diethylaniline
> <SOL> (873)
-2.35
> <SOL_classification> (873)
(B) medium
> <smiles> (873)
Nc(c(ccc1)CC)c1CC
$$$$
N-Phenyldiethanolamine
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
4 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (874)
1105
> <NAME> (874)
N-Phenyldiethanolamine
> <SOL> (874)
-0.73
> <SOL_classification> (874)
(C) high
> <smiles> (874)
OCCN(c(cccc1)c1)CCO
$$$$
Camphor
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
4 8 1 0
3 9 1 0
9 6 1 0
3 10 1 0
2 11 1 0
11 5 1 0
M END
> <ID> (875)
1106
> <NAME> (875)
Camphor
> <SOL> (875)
-1.99
> <SOL_classification> (875)
(B) medium
> <smiles> (875)
O=C(C(C(C1C2)(C)C)(C2)C)C1
$$$$
Citral
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
8 10 1 0
4 11 1 0
M END
> <ID> (876)
1107
> <NAME> (876)
Citral
> <SOL> (876)
-2.06
> <SOL_classification> (876)
(B) medium
> <smiles> (876)
O=CC=C(CCC=C(C)C)C
$$$$
l-Dihydrocarvone
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
7 11 1 0
11 2 1 0
M END
> <ID> (877)
1109
> <NAME> (877)
l-Dihydrocarvone
> <SOL> (877)
-2.18
> <SOL_classification> (877)
(B) medium
> <smiles> (877)
O=C1C(C)CCC(C(C)=C)C1
$$$$
d-Camphoric_Acid
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-1.0701 -2.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 3.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
6 10 1 0
5 11 1 0
5 12 1 0
4 13 1 0
13 10 1 0
4 14 1 0
M END
> <ID> (878)
1110
> <NAME> (878)
d-Camphoric_Acid
> <SOL> (878)
-1.42
> <SOL_classification> (878)
(B) medium
> <smiles> (878)
O=C(O)C(C(C(C(=O)O)C1)(C)C)(C1)C
$$$$
Borneol
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
4 8 1 0
3 9 1 0
9 6 1 0
3 10 1 0
2 11 1 0
11 5 1 0
M END
> <ID> (879)
1111
> <NAME> (879)
Borneol
> <SOL> (879)
-2.32
> <SOL_classification> (879)
(B) medium
> <smiles> (879)
OC(C(C(C1C2)(C)C)(C2)C)C1
$$$$
Eucalyptol
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
0.7200 -0.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 6 1 0
2 8 1 0
1 9 1 0
9 5 1 0
9 10 1 0
9 11 1 0
M END
> <ID> (880)
1112
> <NAME> (880)
Eucalyptol
> <SOL> (880)
-1.64
> <SOL_classification> (880)
(B) medium
> <smiles> (880)
O(C(CCC1C2)(C2)C)C1(C)C
$$$$
Linalool
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
8 10 1 0
2 11 1 0
M END
> <ID> (881)
1114
> <NAME> (881)
Linalool
> <SOL> (881)
-1.99
> <SOL_classification> (881)
(B) medium
> <smiles> (881)
OC(C=C)(CCC=C(C)C)C
$$$$
Menthol
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
8 10 1 0
2 11 1 0
11 6 1 0
M END
> <ID> (882)
1115
> <NAME> (882)
Menthol
> <SOL> (882)
-2.53
> <SOL_classification> (882)
(B) medium
> <smiles> (882)
OC(C(CCC1C)C(C)C)C1
$$$$
Menadione
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 3 2 0
11 12 1 0
12 13 2 0
13 1 1 0
M END
> <ID> (883)
1116
> <NAME> (883)
Menadione
> <SOL> (883)
-3.03
> <SOL_classification> (883)
(A) low
> <smiles> (883)
c1cc2C(=O)C=C(C)C(=O)c2cc1
$$$$
Vasicinone
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 -2.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 7 1 0
12 13 2 3
13 14 1 0
14 4 1 0
14 15 2 0
15 1 1 0
M END
> <ID> (884)
1117
> <NAME> (884)
Vasicinone
> <SOL> (884)
-2.07
> <SOL_classification> (884)
(B) medium
> <smiles> (884)
c1ccc2C(O)N3CCC(O)C3=Nc2c1
$$$$
2,7-Dimethylquinoline
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
3 8 2 0
8 9 1 0
2 10 1 0
10 6 2 0
1 11 1 0
11 9 2 0
11 12 1 0
M END
> <ID> (885)
1119
> <NAME> (885)
2,7-Dimethylquinoline
> <SOL> (885)
-1.94
> <SOL_classification> (885)
(B) medium
> <smiles> (885)
n(c(c(ccc1C)cc2)c1)c2C
$$$$
Sulfapyridine
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
11 17 1 0
17 16 2 0
M END
> <ID> (886)
1120
> <NAME> (886)
Sulfapyridine
> <SOL> (886)
-2.7
> <SOL_classification> (886)
(B) medium
> <smiles> (886)
O=S(=O)(Nc(nccc1)c1)c(ccc(N)c2)c2
$$$$
Sulfamerazine
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
5 11 1 0
11 9 2 0
2 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
12 18 1 0
18 17 2 0
M END
> <ID> (887)
1121
> <NAME> (887)
Sulfamerazine
> <SOL> (887)
-2.85
> <SOL_classification> (887)
(B) medium
> <smiles> (887)
O=S(=O)(Nc(nccc1C)n1)c(ccc(N)c2)c2
$$$$
Mefluidide
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
6 11 1 0
11 12 2 0
12 2 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 2 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
M END
> <ID> (888)
1122
> <NAME> (888)
Mefluidide
> <SOL> (888)
-3.24
> <SOL_classification> (888)
(A) low
> <smiles> (888)
Cc1cc(C)c(NC(=O)C)cc1NS(=O)(=O)C(F)(F)F
$$$$
Aminophenazone
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 -1.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
3 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 3
14 2 1 0
14 15 1 0
M END
> <ID> (889)
1124
> <NAME> (889)
Aminophenazone
> <SOL> (889)
-0.62
> <SOL_classification> (889)
(C) high
> <smiles> (889)
O=C1N(c2ccccc2)N(C)C(C)=C1N
$$$$
Sulfamoxole
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -8.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
16 18 1 0
18 12 1 0
M END
> <ID> (890)
1125
> <NAME> (890)
Sulfamoxole
> <SOL> (890)
-2.44
> <SOL_classification> (890)
(B) medium
> <smiles> (890)
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)c(C)o2
$$$$
Sulfisoxazole
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 -4.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 -5.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 -6.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -6.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 2 0
10 8 1 0
10 11 1 0
2 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
12 18 1 0
18 17 2 0
M END
> <ID> (891)
1126
> <NAME> (891)
Sulfisoxazole
> <SOL> (891)
-2.91
> <SOL_classification> (891)
(B) medium
> <smiles> (891)
O=S(=O)(Nc(onc1C)c1C)c(ccc(N)c2)c2
$$$$
Cytisine
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
-3.2665 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 -0.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 8 1 0
12 13 1 0
13 5 1 0
13 14 2 3
14 1 1 0
M END
> <ID> (892)
1127
> <NAME> (892)
Cytisine
> <SOL> (892)
0.36
> <SOL_classification> (892)
(C) high
> <smiles> (892)
C1=CC(=O)N2CC(C3)CNCC3C2=C1
$$$$
Ethiofencarb
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
M END
> <ID> (893)
1129
> <NAME> (893)
Ethiofencarb
> <SOL> (893)
-2.09
> <SOL_classification> (893)
(B) medium
> <smiles> (893)
CCSCc1ccccc1OC(=O)NC
$$$$
Formetanate
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
13 14 1 0
13 15 1 0
10 16 2 0
16 6 1 0
M END
> <ID> (894)
1130
> <NAME> (894)
Formetanate
> <SOL> (894)
-2.34
> <SOL_classification> (894)
(B) medium
> <smiles> (894)
CNC(=O)Oc1cccc(N=CN(C)C)c1
$$$$
Carbophenothion
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -6.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -7.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -8.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <ID> (895)
1131
> <NAME> (895)
Carbophenothion
> <SOL> (895)
-5.74
> <SOL_classification> (895)
(A) low
> <smiles> (895)
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
$$$$
Aminocarb
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
13 15 2 0
15 6 1 0
M END
> <ID> (896)
1132
> <NAME> (896)
Aminocarb
> <SOL> (896)
-2.36
> <SOL_classification> (896)
(B) medium
> <smiles> (896)
CNC(=O)Oc1ccc(N(C)C)c(C)c1
$$$$
Dimetan
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -5.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 1 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
M END
> <ID> (897)
1134
> <NAME> (897)
Dimetan
> <SOL> (897)
-0.85
> <SOL_classification> (897)
(C) high
> <smiles> (897)
C1C(C)(C)CC(=O)C=C1OC(=O)N(C)C
$$$$
Fensulfothion
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -5.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
13 16 1 0
16 17 1 0
16 18 2 0
M END
> <ID> (898)
1135
> <NAME> (898)
Fensulfothion
> <SOL> (898)
-2.3
> <SOL_classification> (898)
(B) medium
> <smiles> (898)
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
$$$$
Pirimicarb
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 7 1 0
13 14 1 0
9 15 1 0
15 16 1 0
15 17 1 0
M END
> <ID> (899)
1136
> <NAME> (899)
Pirimicarb
> <SOL> (899)
-1.95
> <SOL_classification> (899)
(B) medium
> <smiles> (899)
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
$$$$
Dimethirimol
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
11 15 2 0
15 2 1 0
M END
> <ID> (900)
1137
> <NAME> (900)
Dimethirimol
> <SOL> (900)
-2.24
> <SOL_classification> (900)
(B) medium
> <smiles> (900)
Cc1c(CCCC)c(O)nc(N(C)C)n1
$$$$
Cycloate
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 9 1 0
M END
> <ID> (901)
1139
> <NAME> (901)
Cycloate
> <SOL> (901)
-3.4
> <SOL_classification> (901)
(A) low
> <smiles> (901)
CCSC(=O)N(CC)C1CCCCC1
$$$$
Methyl_Caprate
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (902)
1140
> <NAME> (902)
Methyl_Caprate
> <SOL> (902)
-4.63
> <SOL_classification> (902)
(A) low
> <smiles> (902)
O=C(OC)CCCCCCCCC
$$$$
Butylate
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
2 12 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (903)
1141
> <NAME> (903)
Butylate
> <SOL> (903)
-3.68
> <SOL_classification> (903)
(A) low
> <smiles> (903)
O=C(N(CC(C)C)CC(C)C)SCC
$$$$
11-Aminoundecanoic_Acid
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3393 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <ID> (904)
1142
> <NAME> (904)
11-Aminoundecanoic_Acid
> <SOL> (904)
-2.7
> <SOL_classification> (904)
(B) medium
> <smiles> (904)
O=C(O)CCCCCCCCCCN
$$$$
Triclosan
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
2 9 1 0
9 7 2 0
1 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
11 16 1 0
10 17 1 0
17 14 2 0
M END
> <ID> (905)
1144
> <NAME> (905)
Triclosan
> <SOL> (905)
-4.46
> <SOL_classification> (905)
(A) low
> <smiles> (905)
O(c(c(O)cc(c1)Cl)c1)c(c(cc(c2)Cl)Cl)c2
$$$$
Methoxsalen
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
5.6440 -1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 7 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 5 1 0
15 16 1 0
16 2 1 0
M END
> <ID> (906)
1145
> <NAME> (906)
Methoxsalen
> <SOL> (906)
-3.66
> <SOL_classification> (906)
(A) low
> <smiles> (906)
O=C1C=Cc2cc3ccoc3c(OC)c2O1
$$$$
Norflurazon
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -3.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -7.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -8.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 2 3
16 17 1 0
17 18 1 0
16 19 1 0
19 20 2 3
20 11 1 0
M END
> <ID> (907)
1146
> <NAME> (907)
Norflurazon
> <SOL> (907)
-4.04
> <SOL_classification> (907)
(A) low
> <smiles> (907)
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2
$$$$
Diphenylnitrosamine
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
3 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
10 15 1 0
15 14 2 0
M END
> <ID> (908)
1147
> <NAME> (908)
Diphenylnitrosamine
> <SOL> (908)
-3.75
> <SOL_classification> (908)
(A) low
> <smiles> (908)
O=NN(c(cccc1)c1)c(cccc2)c2
$$$$
Fenfuram
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.1347 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -5.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 2 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <ID> (909)
1149
> <NAME> (909)
Fenfuram
> <SOL> (909)
-3.3
> <SOL_classification> (909)
(A) low
> <smiles> (909)
Cc1occc1C(=O)Nc2ccccc2
$$$$
Dapsone
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 1.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
11 17 1 0
17 16 2 0
M END
> <ID> (910)
1150
> <NAME> (910)
Dapsone
> <SOL> (910)
-2.82
> <SOL_classification> (910)
(B) medium
> <smiles> (910)
O=S(=O)(c(ccc(N)c1)c1)c(ccc(N)c2)c2
$$$$
Buturon
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -6.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 3 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 10 1 0
M END
> <ID> (911)
1151
> <NAME> (911)
Buturon
> <SOL> (911)
-3.9
> <SOL_classification> (911)
(A) low
> <smiles> (911)
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
$$$$
Sulfisomidine
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 -8.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -8.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 12 1 0
M END
> <ID> (912)
1152
> <NAME> (912)
Sulfisomidine
> <SOL> (912)
-2.24
> <SOL_classification> (912)
(B) medium
> <smiles> (912)
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(C)c2
$$$$
Carbetamide
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 -5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <ID> (913)
1154
> <NAME> (913)
Carbetamide
> <SOL> (913)
-1.83
> <SOL_classification> (913)
(B) medium
> <smiles> (913)
CCNC(=O)C(C)OC(=O)Nc1ccccc1
$$$$
Glybuthiazole
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -7.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 -8.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -9.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -8.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 -9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
15 20 1 0
20 12 1 0
M END
> <ID> (914)
1155
> <NAME> (914)
Glybuthiazole
> <SOL> (914)
-3.74
> <SOL_classification> (914)
(A) low
> <smiles> (914)
c1cc(N)ccc1S(=O)(=O)Nc2nnc(C(C)(C)C)s2
$$$$
Isoamyl_Salicylate
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
2 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
9 15 1 0
15 14 2 0
M END
> <ID> (915)
1156
> <NAME> (915)
Isoamyl_Salicylate
> <SOL> (915)
-3.16
> <SOL_classification> (915)
(A) low
> <smiles> (915)
O=C(OCCC(C)C)c(c(O)ccc1)c1
$$$$
Tolbutamide
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
12 18 1 0
18 16 2 0
M END
> <ID> (916)
1157
> <NAME> (916)
Tolbutamide
> <SOL> (916)
-3.39
> <SOL_classification> (916)
(A) low
> <smiles> (916)
O=C(NCCCC)NS(=O)(=O)c(ccc(c1)C)c1
$$$$
Tributylamine
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5470 -4.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
1 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID> (917)
1159
> <NAME> (917)
Tributylamine
> <SOL> (917)
-3.12
> <SOL_classification> (917)
(A) low
> <smiles> (917)
N(CCCC)(CCCC)CCCC
$$$$
Niclosamide
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -8.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -5.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
4 8 2 0
8 9 1 0
9 10 2 0
10 2 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
19 20 2 0
20 14 1 0
20 21 1 0
M CHG 2 5 1 6 -1
M END
> <ID> (918)
1160
> <NAME> (918)
Niclosamide
> <SOL> (918)
-4.7
> <SOL_classification> (918)
(A) low
> <smiles> (918)
Clc1cc(N(=O)(=O))ccc1NC(=O)c2cc(Cl)ccc2O
$$$$
Niflumic_Acid
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
13 18 2 0
18 19 1 0
19 20 2 0
20 11 1 0
M END
> <ID> (919)
1161
> <NAME> (919)
Niflumic_Acid
> <SOL> (919)
-4.17
> <SOL_classification> (919)
(A) low
> <smiles> (919)
OC(=O)c1cccnc1Nc2cc(C(F)(F)F)ccc2
$$$$
Phenanthridine
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 4 1 0
14 9 1 0
M END
> <ID> (920)
1162
> <NAME> (920)
Phenanthridine
> <SOL> (920)
-2.78
> <SOL_classification> (920)
(B) medium
> <smiles> (920)
c1ccc2c(c1)cnc3ccccc23
$$$$
Carbanilide
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
2 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
11 16 1 0
16 15 2 0
M END
> <ID> (921)
1164
> <NAME> (921)
Carbanilide
> <SOL> (921)
-3.15
> <SOL_classification> (921)
(A) low
> <smiles> (921)
O=C(Nc(cccc1)c1)Nc(cccc2)c2
$$$$
Pyracarbolid
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID> (922)
1165
> <NAME> (922)
Pyracarbolid
> <SOL> (922)
-2.56
> <SOL_classification> (922)
(B) medium
> <smiles> (922)
CC1=C(CCCO1)C(=O)Nc2ccccc2
$$$$
Pyrolan
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
7.1275 2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 2.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0928 3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5772 0.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 7 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
M END
> <ID> (923)
1166
> <NAME> (923)
Pyrolan
> <SOL> (923)
-2.09
> <SOL_classification> (923)
(B) medium
> <smiles> (923)
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
$$$$
Acetyl_Sulfisoxazole
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 -3.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -7.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 -5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
11 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 15 2 0
20 21 1 0
M END
> <ID> (924)
1167
> <NAME> (924)
Acetyl_Sulfisoxazole
> <SOL> (924)
-3.59
> <SOL_classification> (924)
(A) low
> <smiles> (924)
c1cc(N)ccc1S(=O)(=O)N(C(=O)C)c2onc(C)c2C
$$$$
Medinoterb_Acetate
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
6 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
12 16 1 0
16 17 2 0
17 5 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
M CHG 4 7 1 8 -1 13 1 14 -1
M END
> <ID> (925)
1169
> <NAME> (925)
Medinoterb_Acetate
> <SOL> (925)
-4.47
> <SOL_classification> (925)
(A) low
> <smiles> (925)
CC(=O)Oc1c(N(=O)(=O))c(C)c(N(=O)(=O))cc1C(C)(C)C
$$$$
Ethofumesate
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
6.0207 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -2.9927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
11 14 2 0
9 15 1 0
15 16 2 0
16 6 1 0
16 17 1 0
17 4 1 0
17 18 1 0
17 19 1 0
M END
> <ID> (926)
1170
> <NAME> (926)
Ethofumesate
> <SOL> (926)
-3.42
> <SOL_classification> (926)
(A) low
> <smiles> (926)
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
$$$$
Ibuproxam
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 2 0
8 9 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
M END
> <ID> (927)
1171
> <NAME> (927)
Ibuproxam
> <SOL> (927)
-3.04
> <SOL_classification> (927)
(A) low
> <smiles> (927)
c1cc(CC(C)C)ccc1C(C)C(=O)NO
$$$$
Salbutamol
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -6.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 -5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 1 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <ID> (928)
1172
> <NAME> (928)
Salbutamol
> <SOL> (928)
-1.22
> <SOL_classification> (928)
(B) medium
> <smiles> (928)
c1c(CO)c(O)ccc1C(O)CNC(C)(C)C
$$$$
Methyl_Laurate
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
M END
> <ID> (929)
1174
> <NAME> (929)
Methyl_Laurate
> <SOL> (929)
-4.69
> <SOL_classification> (929)
(A) low
> <smiles> (929)
O=C(OC)CCCCCCCCCCC
$$$$
o,p'-DDE
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.6472 -3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 -3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
9 10 1 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
14 17 1 0
2 18 1 0
M END
> <ID> (930)
1175
> <NAME> (930)
o,p'-DDE
> <SOL> (930)
-6.36
> <SOL_classification> (930)
(A) low
> <smiles> (930)
ClC(=C(c1ccccc1Cl)c2ccc(cc2)Cl)Cl
$$$$
Alizarin
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
4 14 1 0
14 15 2 0
15 16 1 0
3 17 1 0
17 16 2 0
2 18 1 0
18 7 2 0
18 13 1 0
M END
> <ID> (931)
1176
> <NAME> (931)
Alizarin
> <SOL> (931)
-2.78
> <SOL_classification> (931)
(B) medium
> <smiles> (931)
O=C(c(c(C(=O)c1c(O)c(O)cc2)ccc3)c3)c12
$$$$
Difluron
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -8.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -7.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7876 -6.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8268 -8.1110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
6 12 1 0
12 11 2 0
12 13 1 0
2 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
15 21 1 0
21 19 2 0
M END
> <ID> (932)
1177
> <NAME> (932)
Difluron
> <SOL> (932)
-6.02
> <SOL_classification> (932)
(A) low
> <smiles> (932)
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2
$$$$
2-Phenyl-3,1-benzoxazin-4-one
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
8 15 1 0
15 16 1 0
16 4 1 0
16 17 2 0
17 1 1 0
M END
> <ID> (933)
1179
> <NAME> (933)
2-Phenyl-3,1-benzoxazin-4-one
> <SOL> (933)
-4.61
> <SOL_classification> (933)
(A) low
> <smiles> (933)
c1ccc2C(=O)N=C(c3ccccc3)Oc2c1
$$$$
o,p'-DDD
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
M END
> <ID> (934)
1180
> <NAME> (934)
o,p'-DDD
> <SOL> (934)
-6.51
> <SOL_classification> (934)
(A) low
> <smiles> (934)
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
$$$$
Flufenamic_Acid
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
13 18 2 0
18 19 1 0
19 20 2 0
20 11 1 0
M END
> <ID> (935)
1181
> <NAME> (935)
Flufenamic_Acid
> <SOL> (935)
-4.36
> <SOL_classification> (935)
(A) low
> <smiles> (935)
OC(=O)c1ccccc1Nc2cc(C(F)(F)F)ccc2
$$$$
1-Anthranol
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 4 1 0
14 15 2 0
15 1 1 0
M END
> <ID> (936)
1182
> <NAME> (936)
1-Anthranol
> <SOL> (936)
-4.73
> <SOL_classification> (936)
(A) low
> <smiles> (936)
c1ccc2cc3ccccc3c(O)c2c1
$$$$
Gentisin
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 7 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 5 1 0
18 19 2 0
19 2 1 0
M END
> <ID> (937)
1184
> <NAME> (937)
Gentisin
> <SOL> (937)
-2.93
> <SOL_classification> (937)
(B) medium
> <smiles> (937)
Oc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1
$$$$
Dibenzamid
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <ID> (938)
1185
> <NAME> (938)
Dibenzamid
> <SOL> (938)
-2.27
> <SOL_classification> (938)
(B) medium
> <smiles> (938)
c1ccccc1C(=O)NC(=O)c2ccccc2
$$$$
Perfluidone
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0394 3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 3.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 5.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
4 16 1 0
16 17 2 0
16 18 2 0
16 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
M END
> <ID> (939)
1186
> <NAME> (939)
Perfluidone
> <SOL> (939)
-3.8
> <SOL_classification> (939)
(A) low
> <smiles> (939)
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
$$$$
2-(4-Aminophenyl)-6-methyl-benzothiazole
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
2 9 1 0
9 7 2 0
1 10 2 3
10 4 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
11 17 1 0
17 16 2 0
M END
> <ID> (940)
1187
> <NAME> (940)
2-(4-Aminophenyl)-6-methyl-benzothiazole
> <SOL> (940)
-3.68
> <SOL_classification> (940)
(A) low
> <smiles> (940)
N(c(c(S1)cc(c2)C)c2)=C1c(ccc(N)c3)c3
$$$$
Khellin
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
5.6440 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 2.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 3.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 10 2 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
18 6 1 0
18 19 1 0
19 2 1 0
M END
> <ID> (941)
1189
> <NAME> (941)
Khellin
> <SOL> (941)
-2.4
> <SOL_classification> (941)
(B) medium
> <smiles> (941)
CC1=CC(=O)c2c(OC)c3ccoc3c(OC)c2O1
$$$$
4,7-Dimethyl-1,10-phenanthroline
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
-2.1332 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
3 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
10 14 1 0
2 15 1 0
15 9 2 0
15 13 1 0
1 16 1 0
16 5 2 0
M END
> <ID> (942)
1190
> <NAME> (942)
4,7-Dimethyl-1,10-phenanthroline
> <SOL> (942)
-3.97
> <SOL_classification> (942)
(A) low
> <smiles> (942)
n(c(c(c(c1)C)ccc2c(ccn3)C)c23)c1
$$$$
DL-1,2-Diphenylethanol
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
10 15 1 0
15 14 2 0
M END
> <ID> (943)
1191
> <NAME> (943)
DL-1,2-Diphenylethanol
> <SOL> (943)
-2.52
> <SOL_classification> (943)
(B) medium
> <smiles> (943)
OC(c(cccc1)c1)Cc(cccc2)c2
$$$$
Hydrobenzoin
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID> (944)
1192
> <NAME> (944)
Hydrobenzoin
> <SOL> (944)
-1.93
> <SOL_classification> (944)
(B) medium
> <smiles> (944)
c1ccccc1C(O)C(O)c2ccccc2
$$$$
Coumaphos
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-2.8664 3.6008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 3.0027 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 3.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 4.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 6.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 3
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 13 1 0
21 22 2 0
22 10 1 0
M END
> <ID> (945)
1194
> <NAME> (945)
Coumaphos
> <SOL> (945)
-5.38
> <SOL_classification> (945)
(A) low
> <smiles> (945)
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1
$$$$
Dialifos
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 -1.2325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 1.3475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 1.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 2.3990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5559 2.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1425 3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0889 0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5896 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2033 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
12 17 1 0
17 18 1 0
18 19 1 0
7 20 1 0
20 21 2 0
20 22 1 0
22 4 1 0
22 23 2 0
23 1 1 0
M END
> <ID> (946)
1195
> <NAME> (946)
Dialifos
> <SOL> (946)
-6.34
> <SOL_classification> (946)
(A) low
> <smiles> (946)
c1ccc2C(=O)N(C(CCl)SP(=S)(OCC)OCC)C(=O)c2c1
$$$$
Reposal
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-1.2559 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 2.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 4.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 4.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 3.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 2 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 2 3
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 15 1 0
18 19 1 0
19 12 1 0
M END
> <ID> (947)
1196
> <NAME> (947)
Reposal
> <SOL> (947)
-2.64
> <SOL_classification> (947)
(B) medium
> <smiles> (947)
O=C1NC(=O)NC(=O)C1(CC)C2=CC(C3)CCC3C2
$$$$
Anisomycin
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4979 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4462 0.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 5.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
6 18 1 0
18 19 2 0
19 3 1 0
M END
> <ID> (948)
1197
> <NAME> (948)
Anisomycin
> <SOL> (948)
-1.61
> <SOL_classification> (948)
(B) medium
> <smiles> (948)
COc2ccc(CC1NCC(O)C1OC(C)=O)cc2
$$$$
Siduron
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <ID> (949)
1199
> <NAME> (949)
Siduron
> <SOL> (949)
-4.11
> <SOL_classification> (949)
(A) low
> <smiles> (949)
CC1CCCCC1NC(=O)Nc2ccccc2
$$$$
Karbutilate
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 7 1 0
M END
> <ID> (950)
1200
> <NAME> (950)
Karbutilate
> <SOL> (950)
-2.93
> <SOL_classification> (950)
(B) medium
> <smiles> (950)
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
$$$$
Bensulide
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
7.5411 -10.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 -9.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4628 -10.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5009 -8.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 -7.5037 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.2402 -6.9034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -8.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -8.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -6.0029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
5 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 2 0
15 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
M END
> <ID> (951)
1201
> <NAME> (951)
Bensulide
> <SOL> (951)
-4.2
> <SOL_classification> (951)
(A) low
> <smiles> (951)
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
$$$$
Myristyl_Alcohol
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
M END
> <ID> (952)
1202
> <NAME> (952)
Myristyl_Alcohol
> <SOL> (952)
-6.05
> <SOL_classification> (952)
(A) low
> <smiles> (952)
C(O)CCCCCCCCCCCCC
$$$$
Chlorflurecol-methyl
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 -1.2093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -1.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 -2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -3.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
12 17 1 0
17 4 1 0
17 18 2 0
18 1 1 0
M END
> <ID> (953)
1204
> <NAME> (953)
Chlorflurecol-methyl
> <SOL> (953)
-4.18
> <SOL_classification> (953)
(A) low
> <smiles> (953)
c1ccc2c3ccc(Cl)cc3C(O)(C(=O)O)c2c1
$$$$
Liothyronine
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 -1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 -2.7091 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 10 1 0
8 18 1 0
18 19 1 0
18 20 2 0
20 4 1 0
2 21 1 0
21 22 1 0
21 23 2 0
M END
> <ID> (954)
1205
> <NAME> (954)
Liothyronine
> <SOL> (954)
-5.22
> <SOL_classification> (954)
(A) low
> <smiles> (954)
NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(O)=O
$$$$
Metiazinic_Acid
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 3.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
9 14 1 0
14 15 2 0
15 6 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 4 1 0
18 19 2 0
19 1 1 0
M END
> <ID> (955)
1206
> <NAME> (955)
Metiazinic_Acid
> <SOL> (955)
-3.94
> <SOL_classification> (955)
(A) low
> <smiles> (955)
c1ccc2Sc3ccc(CC(=O)O)cc3N(C)c2c1
$$$$
Piroxicam
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 2.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8028 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5041 -3.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 2 1 0
12 13 2 0
12 14 2 0
3 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
M END
> <ID> (956)
1207
> <NAME> (956)
Piroxicam
> <SOL> (956)
-4.16
> <SOL_classification> (956)
(A) low
> <smiles> (956)
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
$$$$
Xipamide
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -5.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
3 5 2 0
3 6 1 0
2 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 1 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 16 1 0
22 23 1 0
M END
> <ID> (957)
1209
> <NAME> (957)
Xipamide
> <SOL> (957)
-3.79
> <SOL_classification> (957)
(A) low
> <smiles> (957)
c1c(S(=O)(=O)N)c(Cl)cc(O)c1C(=O)Nc2c(C)cccc2C
$$$$
Mefenamic_Acid
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -5.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 -7.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 2 0
18 11 1 0
M END
> <ID> (958)
1210
> <NAME> (958)
Mefenamic_Acid
> <SOL> (958)
-3.78
> <SOL_classification> (958)
(A) low
> <smiles> (958)
OC(=O)c1ccccc1Nc2c(C)c(C)ccc2
$$$$
Ancymidol
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 5.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 5.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
6 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 11 1 0
9 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
M END
> <ID> (959)
1211
> <NAME> (959)
Ancymidol
> <SOL> (959)
-2.6
> <SOL_classification> (959)
(B) medium
> <smiles> (959)
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
$$$$
Osthole
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-4.9506 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 1.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 5.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 5.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 6 1 0
12 13 2 0
13 3 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
M END
> <ID> (960)
1212
> <NAME> (960)
Osthole
> <SOL> (960)
-4.31
> <SOL_classification> (960)
(A) low
> <smiles> (960)
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
$$$$
Santonin
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
3.0542 3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 2.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
6 11 1 0
11 12 1 0
6 13 1 0
5 14 2 3
14 9 1 0
14 15 1 0
4 16 1 0
16 12 1 0
2 17 1 0
17 16 1 0
17 18 1 0
M END
> <ID> (961)
1214
> <NAME> (961)
Santonin
> <SOL> (961)
-3.09
> <SOL_classification> (961)
(A) low
> <smiles> (961)
O=C(OC(C(C(C=CC1=O)(CC2)C)=C1C)C23)C3C
$$$$
Acetohexamide
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -4.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 -8.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7844 -7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -6.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1238 -7.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0838 -9.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4900 -5.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 8 1 0
2 10 1 0
10 11 1 0
11 12 2 0
11 13 2 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
19 21 1 0
14 22 1 0
22 18 2 0
M END
> <ID> (962)
1215
> <NAME> (962)
Acetohexamide
> <SOL> (962)
-2.06
> <SOL_classification> (962)
(B) medium
> <smiles> (962)
O=C(NC(CCCC1)C1)NS(=O)(=O)c(ccc(c2)C(=O)C)c2
$$$$
Meperidine
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.8632 3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 1.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 6 1 0
6 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
M END
> <ID> (963)
1216
> <NAME> (963)
Meperidine
> <SOL> (963)
-1.89
> <SOL_classification> (963)
(B) medium
> <smiles> (963)
CCOC(=O)C1(CCN(C)CC1)c2ccccc2
$$$$
Metalaxyl
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -2.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4998 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5371 -1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
6 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 13 1 0
19 20 1 0
M END
> <ID> (964)
1217
> <NAME> (964)
Metalaxyl
> <SOL> (964)
-1.6
> <SOL_classification> (964)
(B) medium
> <smiles> (964)
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
$$$$
d,l-Mepivacaine
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -5.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -5.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
10 11 1 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
13 17 1 0
12 18 1 0
18 16 1 0
M END
> <ID> (965)
1219
> <NAME> (965)
d,l-Mepivacaine
> <SOL> (965)
-1.55
> <SOL_classification> (965)
(B) medium
> <smiles> (965)
O=C(Nc(c(ccc1)C)c1C)C(N(CCC2)C)C2
$$$$
Parethoxycaine
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
3 7 2 0
7 8 1 0
8 9 2 0
9 1 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
M END
> <ID> (966)
1220
> <NAME> (966)
Parethoxycaine
> <SOL> (966)
-2.71
> <SOL_classification> (966)
(B) medium
> <smiles> (966)
c1cc(OCC)ccc1C(=O)OCCN(CC)CC
$$$$
Sparteine
RDKit 2D
17 20 0 0 0 0 0 0 0 0999 V2000
-3.5779 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 1.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -1.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 8 1 0
13 14 1 0
14 15 1 0
15 7 1 0
15 16 1 0
16 4 1 0
16 17 1 0
17 1 1 0
M END
> <ID> (967)
1221
> <NAME> (967)
Sparteine
> <SOL> (967)
-1.89
> <SOL_classification> (967)
(B) medium
> <smiles> (967)
C1CCN2CC(C3)C4CCCCN4CC3C2C1
$$$$
Pentadecanoic_Acid
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID> (968)
1222
> <NAME> (968)
Pentadecanoic_Acid
> <SOL> (968)
-4.31
> <SOL_classification> (968)
(A) low
> <smiles> (968)
O=C(O)CCCCCCCCCCCCCC
$$$$
Metolazone
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 -3.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 -1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -2.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 -0.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9316 -2.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 4 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 2 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
19 20 1 0
8 21 1 0
21 22 1 0
21 23 2 0
21 24 2 0
M END
> <ID> (969)
1224
> <NAME> (969)
Metolazone
> <SOL> (969)
-3.78
> <SOL_classification> (969)
(A) low
> <smiles> (969)
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
$$$$
Difenoxuron
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 -1.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7802 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7379 -3.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0758 -3.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0700 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1182 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
11 18 1 0
18 19 2 0
19 8 1 0
6 20 1 0
20 21 2 0
21 3 1 0
M END
> <ID> (970)
1225
> <NAME> (970)
Difenoxuron
> <SOL> (970)
-4.16
> <SOL_classification> (970)
(A) low
> <smiles> (970)
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
$$$$
Butacarb
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
8 13 1 0
13 14 2 0
14 1 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
M END
> <ID> (971)
1226
> <NAME> (971)
Butacarb
> <SOL> (971)
-4.24
> <SOL_classification> (971)
(A) low
> <smiles> (971)
c1c(C(C)(C)C)cc(C(C)(C)C)cc1OC(=O)NC
$$$$
Cetyl_Alcohol
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID> (972)
1227
> <NAME> (972)
Cetyl_Alcohol
> <SOL> (972)
-7.26
> <SOL_classification> (972)
(A) low
> <smiles> (972)
OCCCCCCCCCCCCCCCC
$$$$
Bromopropylate
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5374 1.3474 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 3 1 0
1 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 10 1 0
1 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
M END
> <ID> (973)
1229
> <NAME> (973)
Bromopropylate
> <SOL> (973)
-4.93
> <SOL_classification> (973)
(A) low
> <smiles> (973)
C(O)(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C
$$$$
Chloropropylate
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5374 1.3474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
7 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
22 16 1 0
M END
> <ID> (974)
1230
> <NAME> (974)
Chloropropylate
> <SOL> (974)
-4.53
> <SOL_classification> (974)
(A) low
> <smiles> (974)
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2
$$$$
Triflupromazine
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
18 23 1 0
23 24 2 0
24 7 1 0
24 15 1 0
M END
> <ID> (975)
1231
> <NAME> (975)
Triflupromazine
> <SOL> (975)
-5.3
> <SOL_classification> (975)
(A) low
> <smiles> (975)
CN(C)CCCN2c1ccccc1Sc3ccc(C(F)(F)F)cc23
$$$$
Piperine
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-7.2775 5.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 5.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2494 7.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5509 8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5559 9.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 10.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 9.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 8.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 7 1 0
2 9 1 0
9 10 2 3
10 11 1 0
11 12 2 3
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
16 20 1 0
20 19 1 0
13 21 1 0
21 20 2 0
M END
> <ID> (976)
1232
> <NAME> (976)
Piperine
> <SOL> (976)
-3.46
> <SOL_classification> (976)
(A) low
> <smiles> (976)
O=C(N(CCCC1)C1)C=CC=Cc(ccc(OCO2)c23)c3
$$$$
Napropamide
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-4.9082 8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 7.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2178 5.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 5.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 11 1 0
20 15 1 0
M END
> <ID> (977)
1234
> <NAME> (977)
Napropamide
> <SOL> (977)
-3.57
> <SOL_classification> (977)
(A) low
> <smiles> (977)
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
$$$$
Scopolamine
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-2.5769 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 2.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 2.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8155 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -2.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 3 1 0
10 8 1 0
5 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
M END
> <ID> (978)
1235
> <NAME> (978)
Scopolamine
> <SOL> (978)
-0.48
> <SOL_classification> (978)
(C) high
> <smiles> (978)
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4
$$$$
Hyoscyamine
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-0.8449 -1.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1965 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -2.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1916 -4.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
6 11 1 0
11 9 1 0
4 12 1 0
12 8 1 0
2 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
14 19 1 0
19 18 2 0
13 20 1 0
20 21 1 0
M END
> <ID> (979)
1236
> <NAME> (979)
Hyoscyamine
> <SOL> (979)
-1.91
> <SOL_classification> (979)
(B) medium
> <smiles> (979)
O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO
$$$$
Butachlor
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.9161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
7 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 12 1 0
19 20 1 0
20 21 1 0
M END
> <ID> (980)
1237
> <NAME> (980)
Butachlor
> <SOL> (980)
-4.19
> <SOL_classification> (980)
(A) low
> <smiles> (980)
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
$$$$
Equilenin
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 2 0
18 19 1 0
19 5 1 0
19 20 2 0
20 1 1 0
M END
> <ID> (981)
1238
> <NAME> (981)
Equilenin
> <SOL> (981)
-5.24
> <SOL_classification> (981)
(A) low
> <smiles> (981)
c1c(O)cc2ccc3C4CCC(=O)C4(C)CCc3c2c1
$$$$
Equilin
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 2 0
20 1 1 0
M END
> <ID> (982)
1239
> <NAME> (982)
Equilin
> <SOL> (982)
-5.28
> <SOL_classification> (982)
(A) low
> <smiles> (982)
c1c(O)cc2CC=C3C4CCC(=O)C4(C)CCC3c2c1
$$$$
Thebainone_A
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-0.3833 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 3.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 4.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 -3.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 -1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 3
14 15 1 0
15 8 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 9 1 0
16 20 1 0
20 21 1 0
21 7 1 0
21 22 2 0
22 1 1 0
M END
> <ID> (983)
1240
> <NAME> (983)
Thebainone_A
> <SOL> (983)
-1.87
> <SOL_classification> (983)
(B) medium
> <smiles> (983)
c1c(OC)c(O)c2C3(C4)CC(=O)C=CC3C(N(C)C4)Cc2c1
$$$$
Desipramine
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 6 1 0
20 15 1 0
M END
> <ID> (984)
1241
> <NAME> (984)
Desipramine
> <SOL> (984)
-3.66
> <SOL_classification> (984)
(A) low
> <smiles> (984)
CNCCCN2c1ccccc1CCc3ccccc23
$$$$
alpha-Estradiol
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 2 0
20 1 1 0
M END
> <ID> (985)
1243
> <NAME> (985)
alpha-Estradiol
> <SOL> (985)
-4.84
> <SOL_classification> (985)
(A) low
> <smiles> (985)
c1c(O)cc2CCC3C4CCC(O)C4(C)CCC3c2c1
$$$$
Cyhexatin
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
3.1871 -2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 -1.0106 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 3 1 0
2 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 9 1 0
2 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 15 1 0
M END
> <ID> (986)
1244
> <NAME> (986)
Cyhexatin
> <SOL> (986)
-5.59
> <SOL_classification> (986)
(A) low
> <smiles> (986)
O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3
$$$$
Stearic_Acid
RDKit 2D
20 19 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
M END
> <ID> (987)
1245
> <NAME> (987)
Stearic_Acid
> <SOL> (987)
-5.68
> <SOL_classification> (987)
(A) low
> <smiles> (987)
O=C(O)CCCCCCCCCCCCCCCCC
$$$$
Warfarin
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -5.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -5.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5334 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4966 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 3
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
8 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
7 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 4 1 0
22 23 2 0
23 1 1 0
M END
> <ID> (988)
1246
> <NAME> (988)
Warfarin
> <SOL> (988)
-3.89
> <SOL_classification> (988)
(A) low
> <smiles> (988)
c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1
$$$$
Kebuzone
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
9.3071 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8153 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5177 -3.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3221 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4437 -1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 -3.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 -3.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 -4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 -6.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -5.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
9 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
16 23 1 0
23 6 1 0
23 24 2 0
M END
> <ID> (989)
1248
> <NAME> (989)
Kebuzone
> <SOL> (989)
-3.27
> <SOL_classification> (989)
(A) low
> <smiles> (989)
CC(=O)CCC1C(=O)N(c2ccccc2)N(c3ccccc3)C1=O
$$$$
Cinchonidine
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 -5.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9340 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 -7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8268 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
5 8 1 0
8 9 2 0
9 10 1 0
4 11 1 0
11 10 2 0
3 12 1 0
12 7 2 0
2 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
14 21 1 0
21 18 1 0
13 22 1 0
22 17 1 0
M END
> <ID> (990)
1249
> <NAME> (990)
Cinchonidine
> <SOL> (990)
-3.07
> <SOL_classification> (990)
(A) low
> <smiles> (990)
OC(c(c(c(nc1)ccc2)c2)c1)C(N(CCC3C4C=C)C4)C3
$$$$
Mepazine
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 6.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 7.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 14 1 0
12 21 1 0
21 4 1 0
21 22 2 0
22 1 1 0
M END
> <ID> (991)
1251
> <NAME> (991)
Mepazine
> <SOL> (991)
-4.74
> <SOL_classification> (991)
(A) low
> <smiles> (991)
c1ccc2Sc3ccccc3N(CC4CN(C)CCC4)c2c1
$$$$
Amitraz
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0939 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3903 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6919 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7291 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6971 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4007 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4049 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
11 12 1 0
2 13 1 0
13 14 2 3
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
21 15 1 0
21 22 1 0
M END
> <ID> (992)
1252
> <NAME> (992)
Amitraz
> <SOL> (992)
-5.47
> <SOL_classification> (992)
(A) low
> <smiles> (992)
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
$$$$
Methotrimeprazine
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 2 0
13 6 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
14 22 1 0
22 4 1 0
22 23 2 0
23 1 1 0
M END
> <ID> (993)
1254
> <NAME> (993)
Methotrimeprazine
> <SOL> (993)
-4.22
> <SOL_classification> (993)
(A) low
> <smiles> (993)
c1ccc2Sc3ccc(OC)cc3N(CC(C)CN(C)C)c2c1
$$$$
Adrenosterone
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 8 1 0
19 20 1 0
20 5 1 0
20 21 1 0
20 22 1 0
22 1 1 0
M END
> <ID> (994)
1255
> <NAME> (994)
Adrenosterone
> <SOL> (994)
-3.48
> <SOL_classification> (994)
(A) low
> <smiles> (994)
C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CC(=O)C3C2(C)C1
$$$$
Prasterone
RDKit 2D
21 24 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 1 0
19 21 1 0
21 1 1 0
M END
> <ID> (995)
1256
> <NAME> (995)
Prasterone
> <SOL> (995)
-4.12
> <SOL_classification> (995)
(A) low
> <smiles> (995)
C1C(O)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
$$$$
Androstane-17-one
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 5 1 0
10 11 1 0
11 12 1 0
12 3 1 0
9 13 1 0
9 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 8 1 0
4 18 1 0
18 19 1 0
19 2 1 0
3 20 1 0
M END
> <ID> (996)
1257
> <NAME> (996)
Androstane-17-one
> <SOL> (996)
-6.7
> <SOL_classification> (996)
(A) low
> <smiles> (996)
O=C1C2(C(C3CCC4C(C3CC2)(C)CCCC4)CC1)C
$$$$
Androsterone
RDKit 2D
21 24 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 1 0
19 21 1 0
21 1 1 0
M END
> <ID> (997)
1259
> <NAME> (997)
Androsterone
> <SOL> (997)
-4.4
> <SOL_classification> (997)
(A) low
> <smiles> (997)
C1C(O)CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
$$$$
Hydroxyisoandrosterone
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 8 1 0
19 20 1 0
20 5 1 0
20 21 1 0
20 22 1 0
22 1 1 0
M END
> <ID> (998)
1261
> <NAME> (998)
Hydroxyisoandrosterone
> <SOL> (998)
-3.59
> <SOL_classification> (998)
(A) low
> <smiles> (998)
C1C(O)CC2CCC3C4CCC(=O)C4(C)CC(O)C3C2(C)C1
$$$$
Methoprene
RDKit 2D
22 21 0 0 0 0 0 0 0 0999 V2000
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 3
13 14 1 0
14 15 1 0
14 16 2 3
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
M END
> <ID> (999)
1262
> <NAME> (999)
Methoprene
> <SOL> (999)
-5.19
> <SOL_classification> (999)
(A) low
> <smiles> (999)
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
$$$$
Amitriptyline
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 7 1 0
21 16 1 0
M END
> <ID> (1000)
1263
> <NAME> (1000)
Amitriptyline
> <SOL> (1000)
-4.46
> <SOL_classification> (1000)
(A) low
> <smiles> (1000)
CN(C)CCC=C2c1ccccc1CCc3ccccc23
$$$$
Quinidine
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 5.2567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5033 6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4733 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
13 20 1 0
20 17 1 0
12 21 1 0
21 16 1 0
5 22 1 0
22 9 1 0
2 23 1 0
23 22 2 0
1 24 1 0
M END
> <ID> (1001)
1265
> <NAME> (1001)
Quinidine
> <SOL> (1001)
-3.37
> <SOL_classification> (1001)
(A) low
> <smiles> (1001)
O(c(ccc(nccc1C(O)C(N(CCC2C3C=C)C3)C2)c14)c4)C
$$$$
Ethinyl_Estradiol
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
2.2475 3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 3 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
10 15 1 0
9 16 1 0
16 14 2 0
8 17 1 0
7 18 1 0
18 15 1 0
6 19 1 0
5 20 1 0
20 17 1 0
5 21 1 0
2 22 1 0
22 19 1 0
M END
> <ID> (1002)
1267
> <NAME> (1002)
Ethinyl_Estradiol
> <SOL> (1002)
-4.3
> <SOL_classification> (1002)
(A) low
> <smiles> (1002)
OC(C#C)(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4
$$$$
Ajmaline
RDKit 2D
24 29 0 0 0 0 0 0 0 0999 V2000
-4.4200 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -1.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 3.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
16 8 1 0
16 17 1 0
17 18 1 0
18 10 1 0
17 19 1 0
19 20 1 0
20 7 1 0
20 21 1 0
21 18 1 0
21 22 1 0
20 23 1 0
23 4 1 0
23 24 2 0
24 1 1 0
M END
> <ID> (1003)
1268
> <NAME> (1003)
Ajmaline
> <SOL> (1003)
-2.82
> <SOL_classification> (1003)
(B) medium
> <smiles> (1003)
c1ccc2N(C)C3C4CC5C(CC)C(O)N4C(C56)CC3(C6O)c2c1
$$$$
Amygdalin
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
1.5766 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5015 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7996 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7977 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1996 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6871 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9486 -2.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2303 -4.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 -3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 -2.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 -1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 -3.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -5.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 -3.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2402 -0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 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 2 0
9 4 1 0
3 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 11 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 20 1 0
25 27 1 0
27 28 1 0
24 29 1 0
21 30 1 0
15 31 1 0
12 32 1 0
M END
> <ID> (1004)
1269
> <NAME> (1004)
Amygdalin
> <SOL> (1004)
-0.77
> <SOL_classification> (1004)
(C) high
> <smiles> (1004)
N#CC(c2ccccc2)OC3(C(C(O)(H)C(C(O3)(COC1(C(C(O)(H)C(C(O1)(CO)H)(O)H)(O)H)H)H)(O)H)(O)H)H
$$$$
Cinmetacin
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5870 4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 6.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5257 6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5244 5.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0544 3.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 3.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
7 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 2 3
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
14 25 1 0
25 6 1 0
25 26 2 0
26 1 1 0
M END
> <ID> (1005)
1271
> <NAME> (1005)
Cinmetacin
> <SOL> (1005)
-5.54
> <SOL_classification> (1005)
(A) low
> <smiles> (1005)
c1c(OC)cc2c(CC(=O)O)c(C)n(C(=O)C=Cc3ccccc3)c2c1
$$$$
Permethrin
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 -6.9831 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 -5.2051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
6 8 1 0
4 9 1 0
9 2 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
18 26 2 0
26 14 1 0
M END
> <ID> (1006)
1272
> <NAME> (1006)
Permethrin
> <SOL> (1006)
-6.29
> <SOL_classification> (1006)
(A) low
> <smiles> (1006)
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc3cccc(Oc2ccccc2)c3
$$$$
Demeclocycline
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1046 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1411 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1103 -3.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.1935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 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
6 8 1 0
8 9 2 3
9 10 1 0
9 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 2 0
16 18 1 0
15 19 2 3
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 11 1 0
25 26 1 0
26 27 1 0
27 8 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 5 1 0
30 31 2 0
31 1 1 0
31 32 1 0
M END
> <ID> (1007)
1273
> <NAME> (1007)
Demeclocycline
> <SOL> (1007)
-2.52
> <SOL_classification> (1007)
(B) medium
> <smiles> (1007)
c1cc(O)c2C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC3C(O)c2c1Cl
$$$$
Pericyazine
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 2.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 7.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 8.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2130 8.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 6.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 3 0
9 12 1 0
12 13 2 0
13 6 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 18 1 0
14 25 1 0
25 4 1 0
25 26 2 0
26 1 1 0
M END
> <ID> (1008)
1274
> <NAME> (1008)
Pericyazine
> <SOL> (1008)
-3.98
> <SOL_classification> (1008)
(A) low
> <smiles> (1008)
c1ccc2Sc3ccc(C(#N))cc3N(CCCN4CCC(O)CC4)c2c1
$$$$
Aldosterone
RDKit 2D
26 30 0 0 0 0 0 0 0 0999 V2000
-5.0000 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0100 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 -3.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 -3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 3.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 3.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 3.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
12 17 1 0
17 9 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 18 1 0
21 23 1 0
23 8 1 0
23 24 1 0
24 5 1 0
24 25 1 0
24 26 1 0
26 1 1 0
M END
> <ID> (1009)
1276
> <NAME> (1009)
Aldosterone
> <SOL> (1009)
-3.85
> <SOL_classification> (1009)
(A) low
> <smiles> (1009)
C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C5O)CC(O5)C3C2(C)C1
$$$$
5,6-Dehydroisoandrosterone_Acetate
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -2.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4842 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 -4.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 -4.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
2 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 12 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 11 1 0
21 22 1 0
22 8 1 0
22 23 1 0
22 24 1 0
24 1 1 0
M END
> <ID> (1010)
1277
> <NAME> (1010)
5,6-Dehydroisoandrosterone_Acetate
> <SOL> (1010)
-4.46
> <SOL_classification> (1010)
(A) low
> <smiles> (1010)
C1C(OC(=O)C)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
$$$$
Cortisone_Acetate
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 3
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 16 1 0
22 23 1 0
22 24 1 0
24 13 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 8 1 0
28 12 1 0
28 29 1 0
M END
> <ID> (1011)
1278
> <NAME> (1011)
Cortisone_Acetate
> <SOL> (1011)
-4
> <SOL_classification> (1011)
(A) low
> <smiles> (1011)
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
$$$$
Pregnenolone
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
12 16 1 0
16 9 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 8 1 0
20 21 1 0
21 5 1 0
21 22 1 0
21 23 1 0
23 1 1 0
M END
> <ID> (1012)
1279
> <NAME> (1012)
Pregnenolone
> <SOL> (1012)
-4.65
> <SOL_classification> (1012)
(A) low
> <smiles> (1012)
C1C(O)CC2=CCC3C4CCC(C(=O)C)C4(C)CCC3C2(C)C1
$$$$
Chlortetracycline
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -3.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 3
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
20 26 1 0
26 25 2 0
26 27 1 0
18 28 1 0
16 29 1 0
29 21 1 0
29 30 2 0
11 31 1 0
31 17 1 0
4 32 1 0
32 12 1 0
32 33 2 0
M END
> <ID> (1013)
1281
> <NAME> (1013)
Chlortetracycline
> <SOL> (1013)
-2.88
> <SOL_classification> (1013)
(B) medium
> <smiles> (1013)
O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4Cl)C)C3=O)C2)C1=O
$$$$
Noscapine
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
-0.5342 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 -7.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 -6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 -3.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 -2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 -3.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 -6.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -7.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 -8.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6023 1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4819 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6121 -1.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 -2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 6 1 0
11 12 2 0
12 3 1 0
12 13 1 0
13 14 1 0
7 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 22 2 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 2 0
30 15 1 0
30 20 1 0
M END
> <ID> (1014)
1282
> <NAME> (1014)
Noscapine
> <SOL> (1014)
-3.14
> <SOL_classification> (1014)
(A) low
> <smiles> (1014)
COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45
$$$$
Doxycycline
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
-1.9070 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -2.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9061 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 -3.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 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
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 2 3
12 13 1 0
13 14 1 0
13 15 2 0
12 16 1 0
16 17 2 0
16 18 1 0
18 6 1 0
18 19 1 0
18 20 1 0
20 21 2 3
21 3 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 2 1 0
30 24 1 0
20 31 1 0
11 32 1 0
M END
> <ID> (1015)
1283
> <NAME> (1015)
Doxycycline
> <SOL> (1015)
-2.87
> <SOL_classification> (1015)
(B) medium
> <smiles> (1015)
CC3C2C(O)C1C(N(C)C)C(=C(C(N)=O)C(=O)C1(O)C(=C2C(=O)c4c(O)cccc34)O)O
$$$$
Testosterone_Propionate
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
5.6392 4.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
9 16 1 0
16 14 1 0
9 17 1 0
8 18 1 0
7 19 1 0
19 15 1 0
6 20 1 0
5 21 1 0
21 18 1 0
5 22 1 0
4 23 1 0
23 20 1 0
2 24 1 0
24 25 1 0
M END
> <ID> (1016)
1284
> <NAME> (1016)
Testosterone_Propionate
> <SOL> (1016)
-5.37
> <SOL_classification> (1016)
(A) low
> <smiles> (1016)
O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)CC
$$$$
Rotenone
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
-6.9056 -4.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -3.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 -2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 -3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 3.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8231 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8868 3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 11 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 10 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 8 1 0
21 22 1 0
22 5 2 0
22 23 1 0
23 24 2 0
24 3 1 0
24 25 1 0
25 26 1 0
13 27 1 0
27 28 1 0
27 29 2 0
M END
> <ID> (1017)
1286
> <NAME> (1017)
Rotenone
> <SOL> (1017)
-4.42
> <SOL_classification> (1017)
(A) low
> <smiles> (1017)
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
$$$$
Phenothrin
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-0.5048 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
15 23 2 0
23 11 1 0
6 24 1 0
24 5 1 0
24 25 1 0
24 26 1 0
M END
> <ID> (1018)
1287
> <NAME> (1018)
Phenothrin
> <SOL> (1018)
-5.24
> <SOL_classification> (1018)
(A) low
> <smiles> (1018)
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
$$$$
Delmadinone_Acetate
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -3.7549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
5 7 2 3
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
12 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
12 20 1 0
20 9 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 8 1 0
24 25 1 0
25 4 1 0
25 26 1 0
25 27 1 0
27 28 2 3
28 2 1 0
M END
> <ID> (1019)
1288
> <NAME> (1019)
Delmadinone_Acetate
> <SOL> (1019)
-4.95
> <SOL_classification> (1019)
(A) low
> <smiles> (1019)
O=C1C=C2C(Cl)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C=C1
$$$$
Thiopropazate
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
10.4331 6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4465 7.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4925 7.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1550 8.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
28 14 1 0
28 22 1 0
10 29 1 0
29 30 1 0
30 7 1 0
M END
> <ID> (1020)
1289
> <NAME> (1020)
Thiopropazate
> <SOL> (1020)
-4.7
> <SOL_classification> (1020)
(A) low
> <smiles> (1020)
CC(=O)OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
$$$$
Prednisolone-21-Trimethylacetate
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8419 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8350 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 4.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 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
19 20 1 0
19 21 1 0
19 22 1 0
11 23 1 0
23 8 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 7 1 0
28 29 1 0
29 4 1 0
29 30 1 0
29 31 1 0
31 32 2 3
32 2 1 0
M END
> <ID> (1021)
1291
> <NAME> (1021)
Prednisolone-21-Trimethylacetate
> <SOL> (1021)
-4.58
> <SOL_classification> (1021)
(A) low
> <smiles> (1021)
O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C3C2(C)C=C1
$$$$
Glycocholic_Acid
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 8.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 10.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2256 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 11.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
2 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
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
16 23 1 0
23 22 1 0
16 24 1 0
15 25 1 0
14 26 1 0
26 18 1 0
26 27 1 0
13 28 1 0
12 29 1 0
29 25 1 0
29 30 1 0
12 31 1 0
11 32 1 0
32 28 1 0
10 33 1 0
M END
> <ID> (1022)
1292
> <NAME> (1022)
Glycocholic_Acid
> <SOL> (1022)
-5.15
> <SOL_classification> (1022)
(A) low
> <smiles> (1022)
O=C(NCC(=O)O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
$$$$
Rolitetracycline
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 2 3
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
14 18 1 0
18 7 1 0
18 19 1 0
19 20 1 0
20 4 1 0
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 1 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 1 1 0
M END
> <ID> (1023)
1293
> <NAME> (1023)
Rolitetracycline
> <SOL> (1023)
-1.42
> <SOL_classification> (1023)
(B) medium
> <smiles> (1023)
c12C(=O)C3=C(O)C4(O)C(=O)C=C(O)C(N(C)C)C4CC3C(O)(C)c1cccc2
$$$$
Hydrocortisone_Tebutate
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1033 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1394 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1457 1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1099 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
12 25 1 0
25 9 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 8 1 0
30 31 1 0
31 5 1 0
31 32 1 0
31 33 1 0
33 1 1 0
M END
> <ID> (1024)
1294
> <NAME> (1024)
Hydrocortisone_Tebutate
> <SOL> (1024)
-5.51
> <SOL_classification> (1024)
(A) low
> <smiles> (1024)
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CC(C)(C)C)C4(C)CC(O)C3C2(C)C1
$$$$
Natamycin
RDKit 2D
47 50 0 0 0 0 0 0 0 0999 V2000
5.1239 2.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 4.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5770 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 4.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0711 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 1.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0916 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4869 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 -5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1600 -5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6200 -4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7504 -4.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5900 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9700 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9662 -2.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9400 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5500 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5500 3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2600 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 3.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 1.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 5.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 4.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 5.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 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
8 10 1 0
10 1 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
15 16 2 3
16 17 1 0
17 18 2 3
18 19 1 0
19 20 2 3
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 3
28 29 1 0
29 30 1 0
29 31 1 0
31 30 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
40 44 1 0
44 45 1 0
44 46 1 0
46 36 1 0
39 47 1 0
47 12 1 0
M END
> <ID> (1025)
1296
> <NAME> (1025)
Natamycin
> <SOL> (1025)
-3.21
> <SOL_classification> (1025)
(A) low
> <smiles> (1025)
O1C(C)C(O)C(N)C(O)C1OC2C=CC=CC=CC=CCC(C)OC(=O)C=CC(O3)C3CC(O)CC4(O)OC(C(C(=O)O)C(O)C4)C2
$$$$
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