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RDKit 2D
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M END
> <DATASOURCE_REGID> (1)
UALIB-558
> <SMILES_RDKIT_2019.09.2> (1)
CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O=C1[N-]S(=O)(=O)C2=C1C=CC=C2
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C23H42N.C21H38N.C7H5NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h15-17,19-20H,4-14,18,21-22H2,1-3H3;13-15,17-18H,4-12,16,19-20H2,1-3H3;1-4H,(H,8,9)/q2*+1;/p-1
> <SUBSTANCE_SYNONYM> (1)
Benzalkonium saccharinate
> <SUBSTANCE_COMMENT> (1)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
35 35 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 3 -1 23 1
M END
> <DATASOURCE_REGID> (2)
UALIB-559
> <SMILES_RDKIT_2019.09.2> (2)
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=C1[N-]S(=O)(=O)C2=C1C=CC=C2
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C22H48N.C7H5NO3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h5-22H2,1-4H3;1-4H,(H,8,9)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (2)
Didecyldimethylammonium saccharinate
> <SUBSTANCE_COMMENT> (2)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
34 35 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 3 -1 29 1
M END
> <DATASOURCE_REGID> (3)
UALIB-560
> <SMILES_RDKIT_2019.09.2> (3)
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O=C1[N-]S(=O)(=O)C2=C1C=CC=C2
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C21H38N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4H,(H,8,9)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (3)
Hexadecylpyridinium saccharinate
> <SUBSTANCE_COMMENT> (3)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
56 56 0 0 0 0 0 0 0 0999 V2000
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1.5000 23.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (4)
UALIB-561
> <SMILES_RDKIT_2019.09.2> (4)
CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C23H42N.C21H38N.C4H5NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-3-2-4(6)5-10(7,8)9-3/h15-17,19-20H,4-14,18,21-22H2,1-3H3;13-15,17-18H,4-12,16,19-20H2,1-3H3;2H,1H3,(H,5,6)/q2*+1;/p-1
> <SUBSTANCE_SYNONYM> (4)
Benzalkonium acesulfamate
> <SUBSTANCE_COMMENT> (4)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
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7.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9904 -0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
16.2404 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7404 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2894 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2894 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5885 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5885 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8875 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8875 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1865 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1865 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4856 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4856 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 2 0
7 10 1 0
11 12 1 0
12 13 1 0
13 14 1 0
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18 19 1 0
19 20 1 0
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21 22 1 0
21 23 1 0
21 24 1 0
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30 31 1 0
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32 33 1 0
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M CHG 2 6 -1 21 1
M END
> <DATASOURCE_REGID> (5)
UALIB-562
> <SMILES_RDKIT_2019.09.2> (5)
CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C22H48N.C4H5NO4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-3-2-4(6)5-10(7,8)9-3/h5-22H2,1-4H3;2H,1H3,(H,5,6)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (5)
Didecyldimethylammonium acesulfamate
> <SUBSTANCE_COMMENT> (5)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
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4.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23 24 1 0
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30 31 1 0
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10 2 1 0
32 27 1 0
M CHG 2 6 -1 27 1
M END
> <DATASOURCE_REGID> (6)
UALIB-563
> <SMILES_RDKIT_2019.09.2> (6)
CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C21H38N.C4H5NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-3-2-4(6)5-10(7,8)9-3/h15,17-18,20-21H,2-14,16,19H2,1H3;2H,1H3,(H,5,6)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (6)
Hexadecylpyridinium acesulfamate
> <SUBSTANCE_COMMENT> (6)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
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10.7500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (7)
UALIB-564
> <SMILES_RDKIT_2019.09.2> (7)
CC(C)CC1=CC=C(C(C)C(=O)[O-])C=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C23H42N.C21H38N.C13H18O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h15-17,19-20H,4-14,18,21-22H2,1-3H3;13-15,17-18H,4-12,16,19-20H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q2*+1;/p-1
> <SUBSTANCE_SYNONYM> (7)
Benzalkonium Ibuprofenate
> <SUBSTANCE_COMMENT> (7)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (8)
UALIB-565
> <SMILES_RDKIT_2019.09.2> (8)
CC(C)CC1=CC=C(C(C)C(=O)[O-])C=C1.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C22H48N.C13H18O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h5-22H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (8)
Didecyldimethylammonium Ibuprofenate
> <SUBSTANCE_COMMENT> (8)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
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9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
14 8 1 0
36 31 1 0
60 55 1 0
M CHG 3 6 -1 27 1 51 1
M END
> <DATASOURCE_REGID> (9)
UALIB-566
> <SMILES_RDKIT_2019.09.2> (9)
CC(=O)N=S(=O)([O-])C1=CC=C(N)C=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C23H42N.C21H38N.C8H10N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h15-17,19-20H,4-14,18,21-22H2,1-3H3;13-15,17-18H,4-12,16,19-20H2,1-3H3;2-5H,9H2,1H3,(H,10,11,12,13)/q2*+1;/p-1
> <SUBSTANCE_SYNONYM> (9)
Benzalkonium Sulfacetamide
> <SUBSTANCE_COMMENT> (9)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
37 36 0 0 0 0 0 0 0 0999 V2000
6.7500 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
4.5000 2.5981 0.0000 O 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
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-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
0.0000 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 14.8481 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
12.2404 13.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7404 16.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 14.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 12.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5885 11.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5885 10.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8875 9.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8875 8.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1865 7.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1865 5.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4856 5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4856 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 2 0
5 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
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
14 8 1 0
M CHG 2 6 -1 25 1
M END
> <DATASOURCE_REGID> (10)
UALIB-567
> <SMILES_RDKIT_2019.09.2> (10)
CC(=O)N=S(=O)([O-])C1=CC=C(N)C=C1.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C22H48N.C8H10N2O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h5-22H2,1-4H3;2-5H,9H2,1H3,(H,10,11,12,13)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (10)
Didecyldimethylammonium Sulfacetamide
> <SUBSTANCE_COMMENT> (10)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
45 44 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 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 -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 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 -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
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
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 18.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 19.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 18.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 19.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 18.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 19.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 18.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 17.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 16.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 14.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 14.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 14.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 12.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 11.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 12.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 10.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 9.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 8.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 7.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 5.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 7.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 5.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 11.8481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 11.0981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
7.2452 10.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 13.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
1 4 1 0
4 5 1 0
1 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 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
22 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
30 42 1 0
42 43 1 0
42 44 2 0
42 45 2 0
16 10 1 0
M CHG 2 1 1 43 -1
M END
> <DATASOURCE_REGID> (11)
UALIB-568
> <SMILES_RDKIT_2019.09.2> (11)
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CC[NH+](CC)CC(=O)NC1=C(C)C=CC=C1C
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C20H38O7S.C14H22N2O/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);7-9H,5-6,10H2,1-4H3,(H,15,17)
> <SUBSTANCE_SYNONYM> (11)
Lidocaine Docusate
> <SUBSTANCE_COMMENT> (11)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
6.7500 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
4.5000 2.5981 0.0000 O 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
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-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
6.0000 6.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
7.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 8.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 11.3923 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 2 0
5 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
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
15 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
14 8 1 0
30 24 1 0
M CHG 2 6 -1 15 1
M END
> <DATASOURCE_REGID> (12)
UALIB-569
> <SMILES_RDKIT_2019.09.2> (12)
CC(=O)N=S(=O)([O-])C1=CC=C(N)C=C1.CC[NH+](CC)CC(=O)NC1=C(C)C=CC=C1C
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C14H22N2O.C8H10N2O3S/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h7-9H,5-6,10H2,1-4H3,(H,15,17);2-5H,9H2,1H3,(H,10,11,12,13)
> <SUBSTANCE_SYNONYM> (12)
Lidocainium Sulfacetamide
> <SUBSTANCE_COMMENT> (12)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
32 32 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 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
-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 O 0 0 0 0 0 1 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
6.0000 4.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
7.5000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 4.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
16 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
10 5 1 0
31 25 1 0
M CHG 2 14 -1 16 1
M END
> <DATASOURCE_REGID> (13)
UALIB-570
> <SMILES_RDKIT_2019.09.2> (13)
CC(C)CC1=CC=C(C(C)C(=O)[O-])C=C1.CC[NH+](CC)CC(=O)NC1=C(C)C=CC=C1C
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C14H22N2O.C13H18O2/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h7-9H,5-6,10H2,1-4H3,(H,15,17);4-7,9-10H,8H2,1-3H3,(H,14,15)
> <SUBSTANCE_SYNONYM> (13)
Lidocainium Ibuprofenate
> <SUBSTANCE_COMMENT> (13)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
6.7500 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
4.5000 2.5981 0.0000 O 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
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-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
7.5000 4.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.2500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 8.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 8.7942 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 2 0
5 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
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
15 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 2 0
14 8 1 0
31 25 1 0
M CHG 2 6 -1 15 1
M END
> <DATASOURCE_REGID> (14)
UALIB-571
> <SMILES_RDKIT_2019.09.2> (14)
CC(=O)N=S(=O)([O-])C1=CC=C(N)C=C1.CC[NH+](CC)CCOC(=O)C1=CC=C(N)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C13H20N2O2.C8H10N2O3S/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h5-8H,3-4,9-10,14H2,1-2H3;2-5H,9H2,1H3,(H,10,11,12,13)
> <SUBSTANCE_SYNONYM> (14)
Procainium Sulfacetamide
> <SUBSTANCE_COMMENT> (14)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
27 27 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
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 1 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
14.5000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
15.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 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
7 8 1 0
8 9 1 0
8 10 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
11 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
7 2 1 0
27 21 1 0
M CHG 2 9 -1 11 1
M END
> <DATASOURCE_REGID> (15)
UALIB-572
> <SMILES_RDKIT_2019.09.2> (15)
CC[NH+](CC)CCOC(=O)C1=CC=C(N)C=C1.O=C([O-])C1=CC=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C13H20N2O2.C7H6O3/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;8-6-4-2-1-3-5(6)7(9)10/h5-8H,3-4,9-10,14H2,1-2H3;1-4,8H,(H,9,10)
> <SUBSTANCE_SYNONYM> (15)
Procainium Salicylate
> <SUBSTANCE_COMMENT> (15)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
32 32 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 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
-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 O 0 0 0 0 0 1 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
7.5000 3.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.2500 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 4.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 7.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 6.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
16 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
10 5 1 0
32 26 1 0
M CHG 2 14 -1 16 1
M END
> <DATASOURCE_REGID> (16)
UALIB-573
> <SMILES_RDKIT_2019.09.2> (16)
CC(C)CC1=CC=C(C(C)C(=O)[O-])C=C1.CC[NH+](CC)CCOC(=O)C1=CC=C(N)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C13H20N2O2.C13H18O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h5-8H,3-4,9-10,14H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15)
> <SUBSTANCE_SYNONYM> (16)
Procainium Ibuprofen
> <SUBSTANCE_COMMENT> (16)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/848
$$$$
RDKit 2D
45 44 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 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
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 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
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 18.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 18.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 18.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 15.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 15.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 13.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 12.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 12.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 11.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 10.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 11.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 9.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 8.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 6.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 10.5490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 9.7990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
7.2452 9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 11.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
1 4 1 0
4 5 1 0
1 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
30 42 1 0
42 43 1 0
42 44 2 0
42 45 2 0
17 11 1 0
M CHG 2 1 1 43 -1
M END
> <DATASOURCE_REGID> (17)
UALIB-574
> <SMILES_RDKIT_2019.09.2> (17)
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CC[NH+](CC)CCOC(=O)C1=CC=C(N)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C20H38O7S.C13H20N2O2/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h16-18H,5-15H2,1-4H3,(H,23,24,25);5-8H,3-4,9-10,14H2,1-2H3
> <SUBSTANCE_SYNONYM> (17)
Procainium Docusate
> <SUBSTANCE_COMMENT> (17)
Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/848
$$$$
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