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RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
1.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 7.2452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 8.5442 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
1.8481 7.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
9 12 2 0
5 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
M CHG 2 5 1 10 -1
M END
> <DATASOURCE_REGID> (1)
UALIB-575
> <SMILES_RDKIT_2019.09.2> (1)
CC(C)(C)[PH+](CCCS(=O)(=O)[O-])C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C11H25O3PS/c1-10(2,3)15(11(4,5)6)8-7-9-16(12,13)14/h7-9H2,1-6H3,(H,12,13,14)
> <SUBSTANCE_SYNONYM> (1)
3-(di-tert-butylphosphonium)propylsulfonate (DTBPPS)
> <SUBSTANCE_COMMENT> (1)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
28 33 0 0 0 0 0 0 0 0999 V2000
2.2500 -9.0933 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
1.5000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -7.0442 0.0000 O 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 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 -2.5981 0.0000 P 0 0 0 0 0 4 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -0.7500 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
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -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
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
3.0000 -3.6962 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
4.5000 -5.1962 0.0000 C 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
3.7500 -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 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
8 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
23 28 1 0
17 9 1 0
27 19 1 0
18 9 1 0
28 19 1 0
16 11 1 0
26 21 1 0
M CHG 2 1 -1 8 1
M END
> <DATASOURCE_REGID> (2)
UALIB-576
> <SMILES_RDKIT_2019.09.2> (2)
O=S(=O)([O-])CCC[PH+](C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C23H37O3PS/c24-28(25,26)3-1-2-27(22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,1-15H2,(H,24,25,26)
> <SUBSTANCE_SYNONYM> (2)
3-(di-adamantyl-propylphosphine) propylsulfonate (DAPPS)
> <SUBSTANCE_COMMENT> (2)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.7990 -1.8481 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
1.5000 -2.5981 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
2 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
8 3 1 0
14 9 1 0
20 15 1 0
M RAD 2 1 2 2 2
M END
> <DATASOURCE_REGID> (3)
UALIB-577
> <SMILES_RDKIT_2019.09.2> (3)
[Se][P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C18H33PSe/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2
> <SUBSTANCE_SYNONYM> (3)
Tricyclohexylphosphine (Cy3P)-Se
> <SUBSTANCE_COMMENT> (3)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
30 35 0 0 0 0 0 0 0 0999 V2000
-0.7500 -9.0933 0.0000 Na 0 0 0 0 0 1 0 0 0 0 0 0
0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 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
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
0.4210 -3.6401 0.0000 Se 0 0 0 0 0 1 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
-0.2010 -1.8481 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
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -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
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 2 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
9 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
25 30 1 0
19 11 1 0
29 21 1 0
20 11 1 0
30 21 1 0
18 13 1 0
28 23 1 0
M RAD 2 9 2 10 2
M END
> <DATASOURCE_REGID> (4)
UALIB-578
> <SMILES_RDKIT_2019.09.2> (4)
O=S(=O)(CCC[P]([Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)O[Na]
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C23H37O3PSSe.Na/c24-28(25,26)3-1-2-27(29,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23;/h16-21H,1-15H2,(H,24,25,26);/q;+1/p-1
> <SUBSTANCE_SYNONYM> (4)
diadamantylphosphoniumpropane sulfonated (DAPPS)-Se
> <SUBSTANCE_COMMENT> (4)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
26 31 0 0 0 0 0 0 0 0999 V2000
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 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
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
0.4210 -3.6401 0.0000 Se 0 0 0 0 0 1 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
-0.2010 -1.8481 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
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -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
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
11 16 1 0
5 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
21 26 1 0
15 7 1 0
25 17 1 0
16 7 1 0
26 17 1 0
14 9 1 0
24 19 1 0
M RAD 2 5 2 6 2
M END
> <DATASOURCE_REGID> (5)
UALIB-579
> <SMILES_RDKIT_2019.09.2> (5)
CCCC[P]([Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C24H39PSe/c1-2-3-4-25(26,23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24/h17-22H,2-16H2,1H3
> <SUBSTANCE_SYNONYM> (5)
diadamantylbutylphosphine (DABP)-Se
> <SUBSTANCE_COMMENT> (5)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
-0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 1.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
5 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
M RAD 2 5 2 6 2
M END
> <DATASOURCE_REGID> (6)
UALIB-580
> <SMILES_RDKIT_2019.09.2> (6)
CC(C)(C)[P]([Se])(C(C)(C)C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C12H27PSe/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h1-9H3
> <SUBSTANCE_SYNONYM> (6)
tri-tert-butylphoshine (TTBP)-Se
> <SUBSTANCE_COMMENT> (6)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
18 17 0 0 0 0 0 0 0 0999 V2000
0.5490 2.0490 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
-0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 6.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 3.3481 0.0000 Na 0 0 0 0 0 1 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 2 0
6 9 1 0
9 10 1 0
1 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
1 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
M RAD 1 2 2
M END
> <DATASOURCE_REGID> (7)
UALIB-581
> <SMILES_RDKIT_2019.09.2> (7)
CC(C)(C)[PH]([Se])(CCCS(=O)(=O)O[Na])C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C11H26O3PSSe.Na/c1-10(2,3)15(17,11(4,5)6)8-7-9-16(12,13)14;/h15H,7-9H2,1-6H3,(H,12,13,14);/q;+1/p-1
> <SUBSTANCE_SYNONYM> (7)
di-tert-butylphosphoniumpropane sulfonated (DTBPPS)-Se
> <SUBSTANCE_COMMENT> (7)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
23 22 0 0 0 0 0 0 0 0999 V2000
0.4257 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
1.8481 2.7990 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
-0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
-3.9510 3.1471 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
-5.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5843 5.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 6.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
10 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
5 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
M RAD 4 5 2 6 2 10 2 11 2
M END
> <DATASOURCE_REGID> (8)
UALIB-582
> <SMILES_RDKIT_2019.09.2> (8)
CC(C)(C)[P]([Se])(CCC[P]([Se])(C(C)(C)C)C(C)(C)C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C19H42P2Se2/c1-16(2,3)20(22,17(4,5)6)14-13-15-21(23,18(7,8)9)19(10,11)12/h13-15H2,1-12H3
> <SUBSTANCE_SYNONYM> (8)
di-tert-butylphosphoniumpropane (DTBPP)-Se
> <SUBSTANCE_COMMENT> (8)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
2.5981 2.5981 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 5.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
6 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
M RAD 2 6 2 7 2
M END
> <DATASOURCE_REGID> (9)
UALIB-583
> <SMILES_RDKIT_2019.09.2> (9)
CC(C)(C)C[P]([Se])(C(C)(C)C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C13H29PSe/c1-11(2,3)10-14(15,12(4,5)6)13(7,8)9/h10H2,1-9H3
> <SUBSTANCE_SYNONYM> (9)
di-tert-butylneopentylphoshine (DTBNpP)-Se
> <SUBSTANCE_COMMENT> (9)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
4.4462 -1.2990 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1533 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9527 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6962 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
5 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
M RAD 2 5 2 6 2
M END
> <DATASOURCE_REGID> (10)
UALIB-584
> <SMILES_RDKIT_2019.09.2> (10)
CCCC[P]([Se])(C(C)(C)C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C12H27PSe/c1-8-9-10-13(14,11(2,3)4)12(5,6)7/h8-10H2,1-7H3
> <SUBSTANCE_SYNONYM> (10)
di-tert-butylphosphoniumpropane (DTBBP)-Se
> <SUBSTANCE_COMMENT> (10)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
2.5981 2.5981 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
6 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M RAD 2 6 2 7 2
M END
> <DATASOURCE_REGID> (11)
UALIB-585
> <SMILES_RDKIT_2019.09.2> (11)
CC(C)(C)C[P]([Se])(CC(C)(C)C)CC(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C15H33PSe/c1-13(2,3)10-16(17,11-14(4,5)6)12-15(7,8)9/h10-12H2,1-9H3
> <SUBSTANCE_SYNONYM> (11)
Trineopentylphosphine (TnpP)-Se
> <SUBSTANCE_COMMENT> (11)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
2.5981 2.5981 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
6 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
M RAD 2 6 2 7 2
M END
> <DATASOURCE_REGID> (12)
UALIB-586
> <SMILES_RDKIT_2019.09.2> (12)
CC(C)(C)C[P]([Se])(CC(C)(C)C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C14H31PSe/c1-12(2,3)10-15(16,14(7,8)9)11-13(4,5)6/h10-11H2,1-9H3
> <SUBSTANCE_SYNONYM> (12)
tert-butyl-dineopentyl phosphine (TBDNpP)-Se
> <SUBSTANCE_COMMENT> (12)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.7990 -1.8481 0.0000 Se 0 0 0 0 0 1 0 0 0 0 0 0
1.5000 -2.5981 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
2 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
8 3 1 0
14 9 1 0
20 15 1 0
M RAD 2 1 2 2 2
M END
> <DATASOURCE_REGID> (13)
UALIB-587
> <SMILES_RDKIT_2019.09.2> (13)
[Se][P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C18H15PSe/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
> <SUBSTANCE_SYNONYM> (13)
Triphenylphosphine (Ph3P)-Se
> <SUBSTANCE_COMMENT> (13)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-588
> <SMILES_RDKIT_2019.09.2> (14)
CC(=O)C1=CC=C(C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3
> <SUBSTANCE_SYNONYM> (14)
4'-Phenylacetophenone
> <SUBSTANCE_COMMENT> (14)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
8 3 1 0
15 9 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-589
> <SMILES_RDKIT_2019.09.2> (15)
COC1=CC=C(C2=CC=C(F)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C13H11FO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,1H3
> <SUBSTANCE_SYNONYM> (15)
4'-Fluoro-4-methoxybiphenyl
> <SUBSTANCE_COMMENT> (15)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
8 3 1 0
15 9 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-590
> <SMILES_RDKIT_2019.09.2> (16)
COC1=CC=C(C2=CC=C(F)C=C2F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C13H10F2O/c1-16-11-5-2-9(3-6-11)12-7-4-10(14)8-13(12)15/h2-8H,1H3
> <SUBSTANCE_SYNONYM> (16)
2,4-Difluoro-4'-methoxybiphenyl
> <SUBSTANCE_COMMENT> (16)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
3 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
7 2 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-591
> <SMILES_RDKIT_2019.09.2> (17)
ClC1=C(C2=CC=CC=C2)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
> <SUBSTANCE_SYNONYM> (17)
2-Chlorobiphenyl
> <SUBSTANCE_COMMENT> (17)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
2.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
2 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
15 18 1 0
18 19 3 0
11 6 1 0
17 12 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-592
> <SMILES_RDKIT_2019.09.2> (18)
CC(C)(C(=O)C1=CC=CC=C1)C1=CC=C(C#N)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C17H15NO/c1-17(2,15-10-8-13(12-18)9-11-15)16(19)14-6-4-3-5-7-14/h3-11H,1-2H3
> <SUBSTANCE_SYNONYM> (18)
2-(4-Cyanophenyl)-2-methyl-1-phenyl-propan-1-one
> <SUBSTANCE_COMMENT> (18)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
19 14 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-593
> <SMILES_RDKIT_2019.09.2> (19)
COC1=CC=C(C(C)(C)C(=O)C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C17H18O2/c1-17(2,14-9-11-15(19-3)12-10-14)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
> <SUBSTANCE_SYNONYM> (19)
2-(4-Methoxyphenyl)-2-methyl-1-phenyl-propan-1-one
> <SUBSTANCE_COMMENT> (19)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
7 2 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-594
> <SMILES_RDKIT_2019.09.2> (20)
CC1=CC=C(C(C)(C)C(=O)C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C17H18O/c1-13-9-11-15(12-10-13)17(2,3)16(18)14-7-5-4-6-8-14/h4-12H,1-3H3
> <SUBSTANCE_SYNONYM> (20)
2-(4-Methylphenyl)-2-methyl-1-phenyl-propan-1-one
> <SUBSTANCE_COMMENT> (20)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
7 2 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-595
> <SMILES_RDKIT_2019.09.2> (21)
CC1=CC=CC=C1C(C)(C)C(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C17H18O/c1-13-9-7-8-12-15(13)17(2,3)16(18)14-10-5-4-6-11-14/h4-12H,1-3H3
> <SUBSTANCE_SYNONYM> (21)
2-(2-Methylphenyl)-2-methyl-1-phenyl-propan-1-one
> <SUBSTANCE_COMMENT> (21)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
4 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
19 14 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-596
> <SMILES_RDKIT_2019.09.2> (22)
COC1=C(C(C)(C)C(=O)C2=CC=CC=C2)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C17H18O2/c1-17(2,14-11-7-8-12-15(14)19-3)16(18)13-9-5-4-6-10-13/h4-12H,1-3H3
> <SUBSTANCE_SYNONYM> (22)
2-(2-Methoxyphenyl)-2-methyl-1-phenyl-propan-1-one
> <SUBSTANCE_COMMENT> (22)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
8 2 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-597
> <SMILES_RDKIT_2019.09.2> (23)
CC1=CC=CC(C)=C1C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C14H14/c1-11-7-6-8-12(2)14(11)13-9-4-3-5-10-13/h3-10H,1-2H3
> <SUBSTANCE_SYNONYM> (23)
2,6-Dimethylbiphenyl
> <SUBSTANCE_COMMENT> (23)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 2 0
8 3 1 0
16 9 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-598
> <SMILES_RDKIT_2019.09.2> (24)
COC1=CC=C(C2=CC=C(OC)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C14H14O2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10H,1-2H3
> <SUBSTANCE_SYNONYM> (24)
4,4’-Dimethoxybiphenyl
> <SUBSTANCE_COMMENT> (24)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 3 0
8 3 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-599
> <SMILES_RDKIT_2019.09.2> (25)
COC1=CC=C(C2=CC=C(C#N)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C14H11NO/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H,1H3
> <SUBSTANCE_SYNONYM> (25)
4-Cyano,4’-methoxybiphenyl
> <SUBSTANCE_COMMENT> (25)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (25)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
7 2 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-600
> <SMILES_RDKIT_2019.09.2> (26)
OC1=CC=C(C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
> <SUBSTANCE_SYNONYM> (26)
2-Hydroxybiphenyl
> <SUBSTANCE_COMMENT> (26)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (26)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-601
> <SMILES_RDKIT_2019.09.2> (27)
CN(C)C1=CC=C(C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C14H15N/c1-15(2)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3
> <SUBSTANCE_SYNONYM> (27)
N,N-4(dimethylamino)biphenyl
> <SUBSTANCE_COMMENT> (27)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (27)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
4.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 3 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 3 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-602
> <SMILES_RDKIT_2019.09.2> (28)
N#CC1=CC=C(C#CC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C15H9N/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H
> <SUBSTANCE_SYNONYM> (28)
4-(Phenylethynyl)benzonitrile
> <SUBSTANCE_COMMENT> (28)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (28)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 3 0
10 11 1 0
11 12 1 0
12 13 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-603
> <SMILES_RDKIT_2019.09.2> (29)
COC1=CC=C(C#CCCO)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C11H12O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,3,9H2,1H3
> <SUBSTANCE_SYNONYM> (29)
4-(4-Methoxyphenyl)-3-butyn-1-ol
> <SUBSTANCE_COMMENT> (29)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (29)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 3 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 2 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-604
> <SMILES_RDKIT_2019.09.2> (30)
CC1=CC=CC(C)=C1C#CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C16H14/c1-13-7-6-8-14(2)16(13)12-11-15-9-4-3-5-10-15/h3-10H,1-2H3
> <SUBSTANCE_SYNONYM> (30)
2-(Phenylethynyl)-m-xylene
> <SUBSTANCE_COMMENT> (30)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (30)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 3 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
9 4 1 0
17 12 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-605
> <SMILES_RDKIT_2019.09.2> (31)
CC(=O)C1=CC=C(C#CC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
> <SUBSTANCE_SYNONYM> (31)
4'-(Phenylethynyl)acetophenone
> <SUBSTANCE_COMMENT> (31)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (31)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
11 14 1 0
14 15 3 0
13 8 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-606
> <SMILES_RDKIT_2019.09.2> (32)
CCCCOC(=O)C1=CC=C(C#N)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C12H13NO2/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7H,2-3,8H2,1H3
> <SUBSTANCE_SYNONYM> (32)
n-Butyl 4-cyanobenzoate
> <SUBSTANCE_COMMENT> (32)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (32)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-607
> <SMILES_RDKIT_2019.09.2> (33)
CCCCOC(=O)C1=C(C)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C12H16O2/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
> <SUBSTANCE_SYNONYM> (33)
n-Butyl 2-methylbenzoate
> <SUBSTANCE_COMMENT> (33)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (33)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-608
> <SMILES_RDKIT_2019.09.2> (34)
CCCCOC(=O)C1=CC=C(C(F)(F)F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C12H13F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3
> <SUBSTANCE_SYNONYM> (34)
n-Butyl 4-(trifluoromethyl)benzoate
> <SUBSTANCE_COMMENT> (34)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (34)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-609
> <SMILES_RDKIT_2019.09.2> (35)
CCCCOC(=O)C1=C(Cl)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C11H13ClO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8H2,1H3
> <SUBSTANCE_SYNONYM> (35)
n-Butyl 2-(chloro)benzoate
> <SUBSTANCE_COMMENT> (35)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (35)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-610
> <SMILES_RDKIT_2019.09.2> (36)
CCCCOC(=O)C1=CC=C(Cl)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C11H13ClO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3
> <SUBSTANCE_SYNONYM> (36)
n-Butyl 4-(chloro)benzoate
> <SUBSTANCE_COMMENT> (36)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (36)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
9 11 2 0
8 3 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-611
> <SMILES_RDKIT_2019.09.2> (37)
COC1=CC=C(C(=O)O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
> <SUBSTANCE_SYNONYM> (37)
4-Methoxybenzoic acid
> <SUBSTANCE_COMMENT> (37)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (37)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
7 10 1 0
10 11 1 0
10 12 2 0
9 4 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-612
> <SMILES_RDKIT_2019.09.2> (38)
CC(=O)C1=CC=C(C(=O)O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
> <SUBSTANCE_SYNONYM> (38)
4-Acetylbenzoic acid
> <SUBSTANCE_COMMENT> (38)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (38)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
3 8 1 0
8 9 1 0
8 10 2 0
7 2 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-613
> <SMILES_RDKIT_2019.09.2> (39)
CC1=C(C(=O)O)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
> <SUBSTANCE_SYNONYM> (39)
2-Methylbenzoic acid
> <SUBSTANCE_COMMENT> (39)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (39)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 1 0
8 10 2 0
7 2 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-614
> <SMILES_RDKIT_2019.09.2> (40)
CC1=CC=C(C(=O)O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
> <SUBSTANCE_SYNONYM> (40)
4-Methylbenzoic acid
> <SUBSTANCE_COMMENT> (40)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (40)
https://ir.ua.edu/handle/123456789/564
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 4 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-615
> <SMILES_RDKIT_2019.09.2> (41)
O=C(O)C1=C(Cl)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
> <SUBSTANCE_SYNONYM> (41)
2-Chlorobenzoic acid
> <SUBSTANCE_COMMENT> (41)
Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (41)
https://ir.ua.edu/handle/123456789/564
$$$$
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