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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
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-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
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M END
> <DATASOURCE_REGID> (1)
UALIB-900
> <SMILES_RDKIT_2019.09.2> (1)
O=NC1=CC=C(Br)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C6H4BrNO/c7-5-1-3-6(8-9)4-2-5/h1-4H
> <SUBSTANCE_SYNONYM> (1)
p-Br-nitrosobenzene
> <SUBSTANCE_COMMENT> (1)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
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M END
> <DATASOURCE_REGID> (2)
UALIB-901
> <SMILES_RDKIT_2019.09.2> (2)
BrC1=CC=C(/N=N/C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C12H9BrN2/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H/b15-14+
> <SUBSTANCE_COMMENT> (2)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 26 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-902
> <SMILES_RDKIT_2019.09.2> (3)
COC1=CC=C(N(C2=CC=C(/N=N/C3=CC=CC=C3)C=C2)C2=CC=C(OC)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C26H23N3O2/c1-30-25-16-12-23(13-17-25)29(24-14-18-26(31-2)19-15-24)22-10-8-21(9-11-22)28-27-20-6-4-3-5-7-20/h3-19H,1-2H3/b28-27+
> <SUBSTANCE_COMMENT> (3)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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4 5 1 0
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6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
8 3 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-903
> <SMILES_RDKIT_2019.09.2> (4)
COC1=CC=C(/N=N/C2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C13H11BrN2O/c1-17-13-8-6-12(7-9-13)16-15-11-4-2-10(14)3-5-11/h2-9H,1H3/b16-15+
> <SUBSTANCE_COMMENT> (4)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0
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29 30 1 0
30 31 1 0
29 32 1 0
32 33 2 0
8 3 1 0
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25 18 1 0
33 26 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-904
> <SMILES_RDKIT_2019.09.2> (5)
COC1=CC=C(/N=N/C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C27H25N3O3/c1-31-25-14-6-21(7-15-25)29-28-20-4-8-22(9-5-20)30(23-10-16-26(32-2)17-11-23)24-12-18-27(33-3)19-13-24/h4-19H,1-3H3/b29-28+
> <SUBSTANCE_COMMENT> (5)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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M END
> <DATASOURCE_REGID> (6)
UALIB-905
> <SMILES_RDKIT_2019.09.2> (6)
O=NC1=CC=CC(Br)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C6H4BrNO/c7-5-2-1-3-6(4-5)8-9/h1-4H
> <SUBSTANCE_SYNONYM> (6)
m-Bromo-nitrosobenzene
> <SUBSTANCE_COMMENT> (6)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
7 2 1 0
15 10 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-906
> <SMILES_RDKIT_2019.09.2> (7)
BrC1=CC=CC(/N=N/C2=CC=CC=C2)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C12H9BrN2/c13-10-5-4-8-12(9-10)15-14-11-6-2-1-3-7-11/h1-9H/b15-14+
> <SUBSTANCE_COMMENT> (7)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
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M END
> <DATASOURCE_REGID> (8)
UALIB-907
> <SMILES_RDKIT_2019.09.2> (8)
COC1=CC=C(/N=N/C2=CC(Br)=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C13H11BrN2O/c1-17-13-7-5-11(6-8-13)15-16-12-4-2-3-10(14)9-12/h2-9H,1H3/b16-15+
> <SUBSTANCE_COMMENT> (8)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
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31 26 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-908
> <SMILES_RDKIT_2019.09.2> (9)
COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=CC(/N=N/C3=CC=CC=C3)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C26H23N3O2/c1-30-25-15-11-22(12-16-25)29(23-13-17-26(31-2)18-14-23)24-10-6-9-21(19-24)28-27-20-7-4-3-5-8-20/h3-19H,1-2H3/b28-27+
> <SUBSTANCE_COMMENT> (9)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
33 36 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
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2500 1.2990 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
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2500 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
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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14 15 1 0
15 16 2 0
13 17 1 0
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19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 2 0
17 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 2 0
8 3 1 0
16 11 1 0
25 18 1 0
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M END
> <DATASOURCE_REGID> (10)
UALIB-909
> <SMILES_RDKIT_2019.09.2> (10)
COC1=CC=C(/N=N/C2=CC(N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C27H25N3O3/c1-31-25-13-7-20(8-14-25)28-29-21-5-4-6-24(19-21)30(22-9-15-26(32-2)16-10-22)23-11-17-27(33-3)18-12-23/h4-19H,1-3H3/b29-28+
> <SUBSTANCE_COMMENT> (10)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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9 10 1 0
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11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
7 2 1 0
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M END
> <DATASOURCE_REGID> (11)
UALIB-910
> <SMILES_RDKIT_2019.09.2> (11)
BrC1=CC=C(/N=N/C2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C12H8Br2N2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H/b16-15+
> <SUBSTANCE_COMMENT> (11)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
7 2 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-911
> <SMILES_RDKIT_2019.09.2> (12)
BrC1=CC=C(/N=N/C2=CC=CC(Br)=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C12H8Br2N2/c13-9-4-6-11(7-5-9)15-16-12-3-1-2-10(14)8-12/h1-8H/b16-15+
> <SUBSTANCE_COMMENT> (12)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
48 53 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
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-6.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 7.7942 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
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-6.0000 15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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7 8 2 0
6 9 1 0
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9 18 1 0
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19 20 1 0
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21 22 1 0
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27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
29 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
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37 38 1 0
36 39 1 0
39 40 2 0
32 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 2 0
8 3 1 0
17 10 1 0
23 18 1 0
31 26 1 0
40 33 1 0
48 41 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-912
> <SMILES_RDKIT_2019.09.2> (13)
COC1=CC=C(N(C2=CC=C(/N=N/C3=CC=C(N(C4=CC=C(OC)C=C4)C4=CC=C(OC)C=C4)C=C3)C=C2)C2=CC=C(OC)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C40H36N4O4/c1-45-37-21-13-33(14-22-37)43(34-15-23-38(46-2)24-16-34)31-9-5-29(6-10-31)41-42-30-7-11-32(12-8-30)44(35-17-25-39(47-3)26-18-35)36-19-27-40(48-4)28-20-36/h5-28H,1-4H3/b42-41+
> <SUBSTANCE_COMMENT> (13)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
48 53 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
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 15.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 11.6913 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
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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 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
28 32 1 0
32 33 1 0
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34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
36 39 1 0
39 40 2 0
32 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 2 0
8 3 1 0
17 10 1 0
23 18 1 0
31 26 1 0
40 33 1 0
48 41 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-913
> <SMILES_RDKIT_2019.09.2> (14)
COC1=CC=C(N(C2=CC=C(/N=N/C3=CC(N(C4=CC=C(OC)C=C4)C4=CC=C(OC)C=C4)=CC=C3)C=C2)C2=CC=C(OC)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C40H36N4O4/c1-45-37-20-12-32(13-21-37)43(33-14-22-38(46-2)23-15-33)31-10-8-29(9-11-31)41-42-30-6-5-7-36(28-30)44(34-16-24-39(47-3)25-17-34)35-18-26-40(48-4)27-19-35/h5-28H,1-4H3/b42-41+
> <SUBSTANCE_COMMENT> (14)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
8 3 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-914
> <SMILES_RDKIT_2019.09.2> (15)
COC1=CC=C(/N=N/C2=CC=C(O)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C13H12N2O2/c1-17-13-8-4-11(5-9-13)15-14-10-2-6-12(16)7-3-10/h2-9,16H,1H3/b15-14+
> <SUBSTANCE_SYNONYM> (15)
4-methoxy-4’-hydroxyazobenzene
> <SUBSTANCE_COMMENT> (15)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 3.8971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
14 19 1 0
19 20 2 0
8 3 1 0
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M END
> <DATASOURCE_REGID> (16)
UALIB-915
> <SMILES_RDKIT_2019.09.2> (16)
COC1=CC=C(/N=N/C2=CC=C(OCCBr)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C15H15BrN2O2/c1-19-14-6-2-12(3-7-14)17-18-13-4-8-15(9-5-13)20-11-10-16/h2-9H,10-11H2,1H3/b18-17+
> <SUBSTANCE_COMMENT> (16)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
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M END
> <DATASOURCE_REGID> (17)
UALIB-916
> <SMILES_RDKIT_2019.09.2> (17)
OC1=CC=C(/N=N/C2=CC=C(Br)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C12H9BrN2O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H/b15-14+
> <SUBSTANCE_SYNONYM> (17)
4-methoxy-4’-bromoazobenzene
> <SUBSTANCE_COMMENT> (17)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/2504
$$$$
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
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-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
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-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.5000 5.1962 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-23.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7500 3.8971 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
-6.0000 0.0000 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 2 0
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12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
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18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
22 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
14 34 1 0
34 35 2 0
8 3 1 0
35 11 1 0
24 19 1 0
33 27 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-917
> <SMILES_RDKIT_2019.09.2> (18)
COC1=CC=C(/N=N/C2=CC=C(OCCOC3=CC=C(/N=N/C4=CC=C(Br)C=C4)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C27H23BrN4O3/c1-33-25-12-6-22(7-13-25)30-32-24-10-16-27(17-11-24)35-19-18-34-26-14-8-23(9-15-26)31-29-21-4-2-20(28)3-5-21/h2-17H,18-19H2,1H3/b31-29+,32-30+
> <SUBSTANCE_SYNONYM> (18)
bis(azo) 4-methoxy-4’-hydroxyazobenzene-(CH2)2 4-methoxy-4’bromoazobenzene
> <SUBSTANCE_COMMENT> (18)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
51 56 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
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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
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-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
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-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-19.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-23.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-27.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-28.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-28.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-28.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-26.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.5000 2.5981 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
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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4 5 1 0
5 6 2 0
6 7 1 0
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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 1 0
16 17 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
22 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
30 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 2 0
33 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
14 50 1 0
50 51 2 0
8 3 1 0
51 11 1 0
24 19 1 0
32 27 1 0
41 34 1 0
49 42 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-918
> <SMILES_RDKIT_2019.09.2> (19)
COC1=CC=C(/N=N/C2=CC=C(OCCOC3=CC=C(/N=N/C4=CC=C(N(C5=CC=C(OC)C=C5)C5=CC=C(OC)C=C5)C=C4)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C41H37N5O5/c1-47-37-18-6-31(7-19-37)43-45-33-10-22-41(23-11-33)51-29-28-50-40-20-8-32(9-21-40)44-42-30-4-12-34(13-5-30)46(35-14-24-38(48-2)25-15-35)36-16-26-39(49-3)27-17-36/h4-27H,28-29H2,1-3H3/b44-42+,45-43+
> <SUBSTANCE_SYNONYM> (19)
bis(azobenzene)
> <SUBSTANCE_COMMENT> (19)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 2 0
9 4 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (20)
UALIB-919
> <SMILES_RDKIT_2019.09.2> (20)
O=NC1=CC=C([N+](=O)[O-])C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C6H4N2O3/c9-7-5-1-3-6(4-2-5)8(10)11/h1-4H
> <SUBSTANCE_SYNONYM> (20)
p-nitro-nitrosobenzene
> <SUBSTANCE_COMMENT> (20)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-10.5000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
-10.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
14 17 1 0
17 18 1 0
17 19 2 0
8 3 1 0
16 11 1 0
M CHG 2 17 1 18 -1
M END
> <DATASOURCE_REGID> (21)
UALIB-920
> <SMILES_RDKIT_2019.09.2> (21)
COC1=CC=C(/N=N/C2=CC=C([N+](=O)[O-])C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C13H11N3O3/c1-19-13-8-4-11(5-9-13)15-14-10-2-6-12(7-3-10)16(17)18/h2-9H,1H3/b15-14+
> <SUBSTANCE_COMMENT> (21)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
8 3 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-921
> <SMILES_RDKIT_2019.09.2> (22)
COC1=CC=C(/N=N/C2=CC=C(N)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C13H13N3O/c1-17-13-8-6-12(7-9-13)16-15-11-4-2-10(14)3-5-11/h2-9H,14H2,1H3/b16-15+
> <SUBSTANCE_COMMENT> (22)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/2504
$$$$
RDKit 2D
49 54 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
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-3.7500 1.2990 0.0000 N 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 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
-7.5000 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
-9.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 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 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 7.7942 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 -2.5981 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
-12.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 -6.4952 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 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
14 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
21 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 2 0
17 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
37 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
8 3 1 0
16 11 1 0
23 18 1 0
33 26 1 0
39 34 1 0
49 42 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-922
> <SMILES_RDKIT_2019.09.2> (23)
COC1=CC=C(/N=N/C2=CC=C(N(C3=CC=C(/N=N/C4=CC=C(OC)C=C4)C=C3)C3=CC=C(/N=N/C4=CC=C(OC)C=C4)C=C3)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C39H33N7O3/c1-47-37-22-10-31(11-23-37)43-40-28-4-16-34(17-5-28)46(35-18-6-29(7-19-35)41-44-32-12-24-38(48-2)25-13-32)36-20-8-30(9-21-36)42-45-33-14-26-39(49-3)27-15-33/h4-27H,1-3H3/b43-40+,44-41+,45-42+
> <SUBSTANCE_SYNONYM> (23)
Tris(azo)
> <SUBSTANCE_COMMENT> (23)
Saint-Louis, C.J. Control of molecular geometries using new photo-electro-switchable azobenzenes. Ph.D. Thesis, The University of Alabama, 2015.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/2504
$$$$
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