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RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 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 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
M END
> <DATASOURCE_REGID> (1)
UALIB-719
> <SMILES_RDKIT_2019.09.2> (1)
BrCC(Br)C1=CC=C(Br)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C8H7Br3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8H,5H2
> <SUBSTANCE_COMMENT> (1)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 3 0
7 2 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-720
> <SMILES_RDKIT_2019.09.2> (2)
C#CC1=CC=C(Br)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
> <SUBSTANCE_COMMENT> (2)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
7 2 1 0
20 14 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-721
> <SMILES_RDKIT_2019.09.2> (3)
CC1=CC=C(S(=O)(=O)/C=C(/I)C2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C15H12BrIO2S/c1-11-2-8-14(9-3-11)20(18,19)10-15(17)12-4-6-13(16)7-5-12/h2-10H,1H3/b15-10+
> <SUBSTANCE_COMMENT> (3)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 3 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
7 2 1 0
19 13 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-722
> <SMILES_RDKIT_2019.09.2> (4)
CC1=CC=C(S(=O)(=O)C#CC2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C15H11BrO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-9H,1H3
> <SUBSTANCE_COMMENT> (4)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
7.8885 -5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 -4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 -2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 4.2767 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
12 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
7 2 1 0
15 11 1 0
24 18 1 0
17 13 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-723
> <SMILES_RDKIT_2019.09.2> (5)
CC1=CC=C(S(=O)(=O)C2=C(C3=CC=C(Br)C=C3)C3C=CC2C3)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C20H17BrO2S/c1-13-2-10-18(11-3-13)24(22,23)20-16-5-4-15(12-16)19(20)14-6-8-17(21)9-7-14/h2-11,15-16H,12H2,1H3
> <SUBSTANCE_COMMENT> (5)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
6 16 1 0
16 17 2 0
17 3 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-724
> <SMILES_RDKIT_2019.09.2> (6)
COC1=CC=C(NC2=CC=C(OC)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3
> <SUBSTANCE_COMMENT> (6)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
35 38 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 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
6 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
9 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 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 1 0
23 26 1 0
26 27 2 0
19 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 2 0
8 3 1 0
18 13 1 0
27 20 1 0
35 28 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-725
> <SMILES_RDKIT_2019.09.2> (7)
COC1=CC=C(N(C(C)=O)C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C29H28N2O4/c1-21(32)30(23-9-15-27(33-2)16-10-23)22-5-7-24(8-6-22)31(25-11-17-28(34-3)18-12-25)26-13-19-29(35-4)20-14-26/h5-20H,1-4H3
> <SUBSTANCE_COMMENT> (7)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 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 2 0
11 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
18 21 1 0
21 22 2 0
14 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 2 0
6 31 1 0
31 32 2 0
32 3 1 0
13 8 1 0
22 15 1 0
30 23 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-726
> <SMILES_RDKIT_2019.09.2> (8)
COC1=CC=C(NC2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C27H26N2O3/c1-30-25-14-6-21(7-15-25)28-20-4-8-22(9-5-20)29(23-10-16-26(31-2)17-11-23)24-12-18-27(32-3)19-13-24/h4-19,28H,1-3H3
> <SUBSTANCE_COMMENT> (8)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
40 45 0 0 0 0 0 0 0 0999 V2000
4.6775 -10.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -10.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -8.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 -7.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 -6.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 -5.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7317 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5749 -8.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 -4.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0453 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2588 -4.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6291 -3.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7859 -2.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1563 -1.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3698 -2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5724 -1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2021 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8885 5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 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
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
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
21 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
25 31 1 0
31 32 2 0
31 33 2 0
31 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
8 3 1 0
17 10 1 0
23 18 1 0
28 24 1 0
40 34 1 0
30 26 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-727
> <SMILES_RDKIT_2019.09.2> (9)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(C3=C(S(=O)(=O)C4=CC=C(C)C=C4)C4C=CC3C4)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C34H31NO4S/c1-23-4-20-32(21-5-23)40(36,37)34-26-7-6-25(22-26)33(34)24-8-10-27(11-9-24)35(28-12-16-30(38-2)17-13-28)29-14-18-31(39-3)19-15-29/h4-21,25-26H,22H2,1-3H3
> <SUBSTANCE_COMMENT> (9)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
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3.6295 5.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 6.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 8.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 6.5456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 7.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7345 12.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 8.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 7.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4041 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 2.1989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 2.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7095 3.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 6.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 6.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 5.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 4.0360 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
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
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 2 0
31 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
8 3 1 0
17 10 1 0
23 18 1 0
29 24 1 0
40 34 1 0
30 24 1 0
29 25 1 0
30 27 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-728
> <SMILES_RDKIT_2019.09.2> (10)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(C34C5CC6C(C53)C64S(=O)(=O)C3=CC=C(C)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C34H31NO4S/c1-21-4-18-28(19-5-21)40(36,37)34-30-20-29-31(32(30)34)33(29,34)22-6-8-23(9-7-22)35(24-10-14-26(38-2)15-11-24)25-12-16-27(39-3)17-13-25/h4-19,29-32H,20H2,1-3H3
> <SUBSTANCE_COMMENT> (10)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
55 62 0 0 0 0 0 0 0 0999 V2000
-0.6470 -11.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -12.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -12.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 -10.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -9.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -10.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -12.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -12.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -10.2438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2613 -11.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 -12.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3181 -13.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6884 -12.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9019 -13.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7451 -15.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8452 -11.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6317 -10.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -8.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5749 -8.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7317 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6291 -3.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7859 -2.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1563 -1.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3698 -2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5724 -1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2021 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8885 5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 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
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
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
21 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
36 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
40 46 1 0
46 47 2 0
46 48 2 0
46 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 2 0
8 3 1 0
17 10 1 0
23 18 1 0
32 25 1 0
38 33 1 0
43 39 1 0
55 49 1 0
45 41 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-729
> <SMILES_RDKIT_2019.09.2> (11)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(C4=C(S(=O)(=O)C5=CC=C(C)C=C5)C5C=CC4C5)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C47H42N2O5S/c1-32-5-29-45(30-6-32)55(50,51)47-35-8-7-34(31-35)46(47)33-9-11-36(12-10-33)48(39-17-23-42(52-2)24-18-39)37-13-15-38(16-14-37)49(40-19-25-43(53-3)26-20-40)41-21-27-44(54-4)28-22-41/h5-30,34-35H,31H2,1-4H3
> <SUBSTANCE_COMMENT> (11)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
2.8776 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
5 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 4 1 0
16 11 1 0
10 6 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-730
> <SMILES_RDKIT_2019.09.2> (12)
CC(=O)C1=C(C2=CC=CC=C2)C2C=CC1C2
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C15H14O/c1-10(16)14-12-7-8-13(9-12)15(14)11-5-3-2-4-6-11/h2-8,12-13H,9H2,1H3
> <SUBSTANCE_COMMENT> (12)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 Na 0 0 0 0 0 1 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 1 0
10 12 2 0
10 13 2 0
9 4 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (13)
UALIB-731
> <SMILES_RDKIT_2019.09.2> (13)
O=[N+]([O-])C1=CC=C(S(=O)(=O)[Na])C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C6H4NO4S.Na/c8-7(9)5-1-3-6(4-2-5)12(10)11;/h1-4H;
> <SUBSTANCE_COMMENT> (13)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 2 0
10 12 2 0
10 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
9 4 1 0
22 16 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (14)
UALIB-732
> <SMILES_RDKIT_2019.09.2> (14)
O=[N+]([O-])C1=CC=C(S(=O)(=O)/C=C(/I)C2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C14H9BrINO4S/c15-11-3-1-10(2-4-11)14(16)9-22(20,21)13-7-5-12(6-8-13)17(18)19/h1-9H/b14-9+
> <SUBSTANCE_COMMENT> (14)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 7.7942 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-9.7500 9.0933 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
-12.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
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11 12 1 0
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14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 2 0
7 22 1 0
22 23 2 0
23 4 1 0
18 13 1 0
M CHG 4 1 -1 2 1 19 1 20 -1
M END
> <DATASOURCE_REGID> (15)
UALIB-733
> <SMILES_RDKIT_2019.09.2> (15)
O=[N+]([O-])C1=CC=C(OCCCOC2=CC=C([N+](=O)[O-])C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C15H14N2O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2
> <SUBSTANCE_COMMENT> (15)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
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4.0911 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6183 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 4.2767 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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5 6 1 0
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8 9 2 0
7 10 1 0
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10 12 2 0
10 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
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14 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
9 4 1 0
17 13 1 0
26 20 1 0
19 15 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (16)
UALIB-734
> <SMILES_RDKIT_2019.09.2> (16)
O=[N+]([O-])C1=CC=C(S(=O)(=O)C2=C(C3=CC=C(Br)C=C3)C3C=CC2C3)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C19H14BrNO4S/c20-15-5-3-12(4-6-15)18-13-1-2-14(11-13)19(18)26(24,25)17-9-7-16(8-10-17)21(22)23/h1-10,13-14H,11H2
> <SUBSTANCE_COMMENT> (16)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
42 47 0 0 0 0 0 0 0 0999 V2000
4.6775 -10.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0453 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2021 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0344 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6183 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8885 5.1584 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
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13 14 1 0
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13 16 1 0
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9 18 1 0
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19 20 1 0
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22 23 2 0
21 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
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25 31 1 0
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31 33 2 0
31 34 1 0
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35 36 1 0
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37 38 1 0
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40 41 1 0
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8 3 1 0
17 10 1 0
23 18 1 0
28 24 1 0
39 34 1 0
30 26 1 0
M CHG 2 40 1 41 -1
M END
> <DATASOURCE_REGID> (17)
UALIB-735
> <SMILES_RDKIT_2019.09.2> (17)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(C3=C(S(=O)(=O)C4=CC=C([N+](=O)[O-])C=C4)C4C=CC3C4)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C33H28N2O6S/c1-40-29-15-9-26(10-16-29)34(27-11-17-30(41-2)18-12-27)25-7-5-22(6-8-25)32-23-3-4-24(21-23)33(32)42(38,39)31-19-13-28(14-20-31)35(36)37/h3-20,23-24H,21H2,1-2H3
> <SUBSTANCE_COMMENT> (17)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (18)
UALIB-736
> <SMILES_RDKIT_2019.09.2> (18)
COC1=CC=C(NC2=CC(NC3=CC=C(OC)C=C3)=CC(Cl)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C20H19ClN2O2/c1-24-19-7-3-15(4-8-19)22-17-11-14(21)12-18(13-17)23-16-5-9-20(25-2)10-6-16/h3-13,22-23H,1-2H3
> <SUBSTANCE_COMMENT> (18)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
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M END
> <DATASOURCE_REGID> (19)
UALIB-737
> <SMILES_RDKIT_2019.09.2> (19)
COC1=CC=C(NC2=CC(NC3=CC=C(OC)C=C3)=CC(F)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C20H19FN2O2/c1-24-19-7-3-15(4-8-19)22-17-11-14(21)12-18(13-17)23-16-5-9-20(25-2)10-6-16/h3-13,22-23H,1-2H3
> <SUBSTANCE_COMMENT> (19)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
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M END
> <DATASOURCE_REGID> (20)
UALIB-738
> <SMILES_RDKIT_2019.09.2> (20)
COC1=CC=C(NC2=CC(NC3=CC=C(OC)C=C3)=CC(Br)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C20H19BrN2O2/c1-24-19-7-3-15(4-8-19)22-17-11-14(21)12-18(13-17)23-16-5-9-20(25-2)10-6-16/h3-13,22-23H,1-2H3
> <SUBSTANCE_COMMENT> (20)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
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19 12 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-739
> <SMILES_RDKIT_2019.09.2> (21)
CSC1=CC=C(NC2=CC(NC3=CC=C(SC)C=C3)=CC(Cl)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C20H19ClN2S2/c1-24-19-7-3-15(4-8-19)22-17-11-14(21)12-18(13-17)23-16-5-9-20(25-2)10-6-16/h3-13,22-23H,1-2H3
> <SUBSTANCE_COMMENT> (21)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 2 0
10 20 2 0
20 21 1 0
21 22 2 0
6 23 1 0
23 24 2 0
24 3 1 0
22 8 1 0
19 12 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-740
> <SMILES_RDKIT_2019.09.2> (22)
COC1=CC=C(NC2=CC(NC3=CC=C(OC)C=C3)=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C20H20N2O2/c1-23-19-10-6-15(7-11-19)21-17-4-3-5-18(14-17)22-16-8-12-20(24-2)13-9-16/h3-14,21-22H,1-2H3
> <SUBSTANCE_COMMENT> (22)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 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
6 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 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
19 21 1 0
17 22 1 0
22 23 2 0
12 24 2 0
24 25 1 0
25 26 1 0
25 27 2 0
8 28 1 0
28 29 2 0
29 5 1 0
27 10 1 0
23 14 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-741
> <SMILES_RDKIT_2019.09.2> (23)
CC(C)OC1=CC=C(NC2=CC(NC3=CC=C(OC(C)C)C=C3)=CC(Cl)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C24H27ClN2O2/c1-16(2)28-23-9-5-19(6-10-23)26-21-13-18(25)14-22(15-21)27-20-7-11-24(12-8-20)29-17(3)4/h5-17,26-27H,1-4H3
> <SUBSTANCE_COMMENT> (23)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/1462
$$$$
RDKit 2D
40 44 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 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
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
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
21 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
36 39 1 0
39 40 2 0
8 3 1 0
17 10 1 0
23 18 1 0
32 25 1 0
40 33 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-742
> <SMILES_RDKIT_2019.09.2> (24)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C34H32N2O4/c1-37-31-17-9-27(10-18-31)35(28-11-19-32(38-2)20-12-28)25-5-7-26(8-6-25)36(29-13-21-33(39-3)22-14-29)30-15-23-34(40-4)24-16-30/h5-24H,1-4H3
> <SUBSTANCE_COMMENT> (24)
Gray, L.T. The application of arylamines as redox auxiliaries, polar crystals, and organic semiconductors. Ph.D. Thesis, The University of Alabama, 2012.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/1462
$$$$
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