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RDKit 2D
18 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 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 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 -2.5981 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 2.5981 0.0000 O 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
-3.7500 -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 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
2 6 1 0
6 7 2 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
10 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
12 6 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-993
> <SMILES_RDKIT_2019.09.2> (1)
CN(CCO)C1=CC(=O)C(N(C)CCO)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C12H18N2O4/c1-13(3-5-15)9-7-12(18)10(8-11(9)17)14(2)4-6-16/h7-8,15-16H,3-6H2,1-2H3
> <SUBSTANCE_SYNONYM> (1)
2,5-Bis(N-2-hydroxyethyl-N-methylamino)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (1)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
3 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-994
> <SMILES_RDKIT_2019.09.2> (2)
CCN(CCO)C1=CC(=O)C(N(CC)CCO)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C14H22N2O4/c1-3-15(5-7-17)11-9-14(20)12(10-13(11)19)16(4-2)6-8-18/h9-10,17-18H,3-8H2,1-2H3
> <SUBSTANCE_SYNONYM> (2)
2,5-Bis(N-2-hydroxyethyl-N-ethylamino)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (2)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
12 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
16 20 1 0
20 21 1 0
21 22 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-995
> <SMILES_RDKIT_2019.09.2> (3)
CCCN(CCO)C1=CC(=O)C(N(CCC)CCO)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C16H26N2O4/c1-3-5-17(7-9-19)13-11-16(22)14(12-15(13)21)18(6-4-2)8-10-20/h11-12,19-20H,3-10H2,1-2H3
> <SUBSTANCE_SYNONYM> (3)
2,5-Bis(N-2-hydroxyethyl-N-propylamino)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (3)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 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
1.5000 -5.1962 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 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
-1.5000 2.5981 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 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 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 -6.4952 0.0000 O 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 C 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
-0.7500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -10.3923 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 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -6.4952 0.0000 O 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 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 -5.1962 0.0000 N 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
-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
-14.2500 -6.4952 0.0000 C 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
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 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
2 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
20 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 2 0
15 9 1 0
22 16 1 0
38 32 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-996
> <SMILES_RDKIT_2019.09.2> (4)
CC1=CC=C(NC(=O)OCCN(C)C2=CC(=O)C(N(C)CCOC(=O)NC3=CC=C(C)C=C3)=CC2=O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C28H32N4O6/c1-19-5-9-21(10-6-19)29-27(35)37-15-13-31(3)23-17-26(34)24(18-25(23)33)32(4)14-16-38-28(36)30-22-11-7-20(2)8-12-22/h5-12,17-18H,13-16H2,1-4H3,(H,29,35)(H,30,36)
> <SUBSTANCE_COMMENT> (4)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
8 12 1 0
12 13 1 0
12 14 1 0
10 4 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-997
> <SMILES_RDKIT_2019.09.2> (5)
CN(C)C1=CC(=O)C(N(C)C)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C10H14N2O2/c1-11(2)7-5-10(14)8(12(3)4)6-9(7)13/h5-6H,1-4H3
> <SUBSTANCE_SYNONYM> (5)
2,5-Bis(N,N’-dimethyl)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (5)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
10 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
12 6 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-998
> <SMILES_RDKIT_2019.09.2> (6)
CCN(CC)C1=CC(=O)C(N(CC)CC)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C14H22N2O2/c1-5-15(6-2)11-9-14(18)12(10-13(11)17)16(7-3)8-4/h9-10H,5-8H2,1-4H3
> <SUBSTANCE_SYNONYM> (6)
2,5-Bis(N,N’-diethyl)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (6)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
15 4 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-999
> <SMILES_RDKIT_2019.09.2> (7)
CN(C)C1=C(Cl)C(=O)C(N(C)C)=C(Cl)C1=O
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C10H12Cl2N2O2/c1-13(2)7-5(11)10(16)8(14(3)4)6(12)9(7)15/h1-4H3
> <SUBSTANCE_SYNONYM> (7)
2,5-Bis(N,N’-dimethyl)-3,6-dichloro-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (7)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
11 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
19 6 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1000
> <SMILES_RDKIT_2019.09.2> (8)
CCN(CC)C1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C14H20Cl2N2O2/c1-5-17(6-2)11-9(15)14(20)12(10(16)13(11)19)18(7-3)8-4/h5-8H2,1-4H3
> <SUBSTANCE_SYNONYM> (8)
2,5-Bis(N,N’-diethyl)-3,6-dichloro-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (8)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
38 42 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 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 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 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
-1.5000 7.7942 0.0000 O 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 N 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
-3.0000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 20.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 12.9904 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
-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 7.7942 0.0000 O 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 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 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 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 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
21 30 1 0
30 31 2 0
16 32 2 0
32 33 1 0
33 34 2 0
10 35 1 0
35 36 2 0
5 37 1 0
37 38 2 0
38 2 1 0
36 7 1 0
33 12 1 0
31 18 1 0
29 23 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1001
> <SMILES_RDKIT_2019.09.2> (9)
NC1=CC=C(CC2=CC=C(NC3=CC(=O)C(NC4=CC=C(CC5=CC=C(N)C=C5)C=C4)=CC3=O)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C32H28N4O2/c33-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)35-29-19-32(38)30(20-31(29)37)36-28-15-7-24(8-16-28)18-22-3-11-26(34)12-4-22/h1-16,19-20,35-36H,17-18,33-34H2
> <SUBSTANCE_SYNONYM> (9)
2,5-Bis(4,4’-methylene dianiline)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (9)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
38 42 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 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
-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 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
-1.5000 7.7942 0.0000 O 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 N 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
-3.0000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 15.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 20.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 12.9904 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
-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 7.7942 0.0000 O 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 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 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 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 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
21 30 1 0
30 31 2 0
16 32 2 0
32 33 1 0
33 34 2 0
10 35 1 0
35 36 2 0
5 37 1 0
37 38 2 0
38 2 1 0
36 7 1 0
33 12 1 0
31 18 1 0
29 23 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1002
> <SMILES_RDKIT_2019.09.2> (10)
NC1=CC=C(OC2=CC=C(NC3=CC(=O)C(NC4=CC=C(OC5=CC=C(N)C=C5)C=C4)=CC3=O)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C30H24N4O4/c31-19-1-9-23(10-2-19)37-25-13-5-21(6-14-25)33-27-17-30(36)28(18-29(27)35)34-22-7-15-26(16-8-22)38-24-11-3-20(32)4-12-24/h1-18,33-34H,31-32H2
> <SUBSTANCE_SYNONYM> (10)
2,5-Bis(4,4’-oxydianiline)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (10)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
RDKit 2D
36 40 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
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 -2.5981 0.0000 N 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
-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 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
-9.7500 -1.2990 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
-3.7500 -3.8971 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
-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 2.5981 0.0000 N 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
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 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
9.7500 1.2990 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
3.7500 3.8971 0.0000 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
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 1 0
17 18 2 0
4 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
27 35 1 0
35 36 2 0
22 2 1 0
36 24 1 0
18 6 1 0
34 29 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1003
> <SMILES_RDKIT_2019.09.2> (11)
O=C1C=C(NC2=CC=C(CC3=CC=CC=C3)C=C2)C(=O)C=C1NC1=CC=C(CC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C32H26N2O2/c35-31-22-30(34-28-17-13-26(14-18-28)20-24-9-5-2-6-10-24)32(36)21-29(31)33-27-15-11-25(12-16-27)19-23-7-3-1-4-8-23/h1-18,21-22,33-34H,19-20H2
> <SUBSTANCE_SYNONYM> (11)
2,5-Bis(4,4’-benzyl aniline)-1,4-benzoquinone
> <SUBSTANCE_COMMENT> (11)
Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335
$$$$
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