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RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 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
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
1.5000 -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
1 2 1 0
2 3 1 0
3 4 2 0
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5 6 2 0
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8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
13 3 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-1257
> <SMILES_RDKIT_2019.09.2> (1)
COC1=CC(=O)C2=C(C=CC=C2)C1=O
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
> <SUBSTANCE_SYNONYM> (1)
2-Methoxy-1,4-napthoquinone
> <SUBSTANCE_COMMENT> (1)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 O 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
-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 N 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 -6.4952 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
-6.1317 -5.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 -5.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6730 -8.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3611 -9.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9345 -10.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -9.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 -7.7087 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
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 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
4 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
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21 22 2 0
22 23 1 0
23 24 2 0
20 2 1 0
16 8 1 0
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M END
> <DATASOURCE_REGID> (2)
UALIB-1258
> <SMILES_RDKIT_2019.09.2> (2)
O=C1C=C(NCCC2=C[NH]C3=CC=CC=C23)C(=O)C2=C1C=CC=C2
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C20H16N2O2/c23-19-11-18(20(24)16-7-2-1-6-15(16)19)21-10-9-13-12-22-17-8-4-3-5-14(13)17/h1-8,11-12,21-22H,9-10H2
> <SUBSTANCE_SYNONYM> (2)
2-Tryptamino-1,4-napthoquinone
> <SUBSTANCE_COMMENT> (2)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-5.9379 -12.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 -10.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 -10.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -6.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 -6.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
7 2 1 0
22 14 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-1259
> <SMILES_RDKIT_2019.09.2> (3)
CC1=CC=C(S(=O)(=O)NCCC2=C[NH]C3=CC=CC=C23)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
> <SUBSTANCE_SYNONYM> (3)
N-(p-Toluenesulfonyl)tryptamine
> <SUBSTANCE_COMMENT> (3)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -8.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -9.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -9.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -10.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 -10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 -9.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -7.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 -8.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
3 15 1 0
15 16 2 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
18 2 1 0
14 6 1 0
22 17 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-1260
> <SMILES_RDKIT_2019.09.2> (4)
O=C1C2=C(C=CC=C2)C(=O)N1CCC1=C[NH]C2=CC=CC=C12
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C18H14N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-8,11,19H,9-10H2
> <SUBSTANCE_SYNONYM> (4)
3-[(2-Pthalimido)ethyl]indole
> <SUBSTANCE_COMMENT> (4)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
-8.3464 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 -4.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -2.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 -6.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3458 -7.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2765 -5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 -4.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 -6.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 -7.7600 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
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
20 25 1 0
25 26 2 0
13 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
7 2 1 0
32 11 1 0
25 16 1 0
32 27 1 0
24 19 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1261
> <SMILES_RDKIT_2019.09.2> (5)
CC1=CC=C(S(=O)(=O)N2C=C(CCN3C(=O)C4=C(C=CC=C4)C3=O)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C25H20N2O4S/c1-17-10-12-19(13-11-17)32(30,31)27-16-18(20-6-4-5-9-23(20)27)14-15-26-24(28)21-7-2-3-8-22(21)25(26)29/h2-13,16H,14-15H2,1H3
> <SUBSTANCE_SYNONYM> (5)
3-[(2-Pthalimido)ethyl]-1-(p-toluenesulfonyl)indole
> <SUBSTANCE_COMMENT> (5)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-8.3464 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 -4.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
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8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
13 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
7 2 1 0
22 11 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-1262
> <SMILES_RDKIT_2019.09.2> (6)
CC1=CC=C(S(=O)(=O)N2C=C(CCN)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10-11,18H2,1H3
> <SUBSTANCE_SYNONYM> (6)
1-(p-Toluenesulfonyl)tryptamine
> <SUBSTANCE_COMMENT> (6)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
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10 12 1 0
10 13 1 0
3 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 1 1 0
19 14 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1263
> <SMILES_RDKIT_2019.09.2> (7)
CC(C)(C)OC(=O)NCCC1=C[NH]C2=CC=CC=C12
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,17H,8-9H2,1-3H3,(H,16,18)
> <SUBSTANCE_SYNONYM> (7)
N-(tert-Butoxycarbonyl)tryptamine
> <SUBSTANCE_COMMENT> (7)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
-8.3464 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 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
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
13 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
7 2 1 0
29 11 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1264
> <SMILES_RDKIT_2019.09.2> (8)
CC1=CC=C(S(=O)(=O)N2C=C(CCNC(=O)OC(C)(C)C)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C22H26N2O4S/c1-16-9-11-18(12-10-16)29(26,27)24-15-17(19-7-5-6-8-20(19)24)13-14-23-21(25)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,25)
> <SUBSTANCE_SYNONYM> (8)
1-(p-Toluenesulfonyl)-N-(tert-butoxycarbonyl)tryptamine
> <SUBSTANCE_COMMENT> (8)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
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-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0346 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8374 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4108 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 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
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
6 14 1 0
14 15 2 0
14 16 2 0
14 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
3 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 1 1 0
23 17 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1265
> <SMILES_RDKIT_2019.09.2> (9)
CC1=CC=C(S(=O)(=O)N(CCC2=C[NH]C3=CC=CC=C23)C(=O)OC(C)(C)C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C22H26N2O4S/c1-16-9-11-18(12-10-16)29(26,27)24(21(25)28-22(2,3)4)14-13-17-15-23-20-8-6-5-7-19(17)20/h5-12,15,23H,13-14H2,1-4H3
> <SUBSTANCE_SYNONYM> (9)
N-(tert-butoxycarbonyl)-N-(p-toluenesulfonyl)tryptamine
> <SUBSTANCE_COMMENT> (9)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
39 42 0 0 0 0 0 0 0 0999 V2000
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-7.4108 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0346 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1493 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 -4.1162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -3.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 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
2.6401 -3.1891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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4.0667 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3464 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
16 23 1 0
23 24 2 0
23 25 2 0
23 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
11 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
36 39 1 0
7 2 1 0
22 14 1 0
32 26 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1266
> <SMILES_RDKIT_2019.09.2> (10)
CC1=CC=C(S(=O)(=O)N(CCC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C(=O)OC(C)(C)C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C29H32N2O6S2/c1-21-10-14-24(15-11-21)38(33,34)30(28(32)37-29(3,4)5)19-18-23-20-31(27-9-7-6-8-26(23)27)39(35,36)25-16-12-22(2)13-17-25/h6-17,20H,18-19H2,1-5H3
> <SUBSTANCE_SYNONYM> (10)
N-(tert-butoxycarbonyl)-N,1-bis(p-toluenesulfonyl)tryptamine
> <SUBSTANCE_COMMENT> (10)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
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-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 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
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0526 -11.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -10.2970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.2080 -9.6732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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4 5 2 0
5 6 1 0
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8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
1 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
12 4 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1267
> <SMILES_RDKIT_2019.09.2> (11)
CC(C)(OC(=O)NCCC1=C[NH]C2=CC=CC=C12)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C15H17Cl3N2O2/c1-14(2,15(16,17)18)22-13(21)19-8-7-10-9-20-12-6-4-3-5-11(10)12/h3-6,9,20H,7-8H2,1-2H3,(H,19,21)
> <SUBSTANCE_SYNONYM> (11)
N-(2,2,2-Trichloro-1,1-dimethylethyl chloroformyl)tryptamine
> <SUBSTANCE_COMMENT> (11)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
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-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3464 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0526 -11.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -10.2970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.2080 -9.6732 0.0000 Cl 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 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
6 13 1 0
13 14 2 0
13 15 2 0
13 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
1 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
12 4 1 0
22 16 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1268
> <SMILES_RDKIT_2019.09.2> (12)
CC1=CC=C(S(=O)(=O)N2C=C(CCNC(=O)OC(C)(C)C(Cl)(Cl)Cl)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C22H23Cl3N2O4S/c1-15-8-10-17(11-9-15)32(29,30)27-14-16(18-6-4-5-7-19(18)27)12-13-26-20(28)31-21(2,3)22(23,24)25/h4-11,14H,12-13H2,1-3H3,(H,26,28)
> <SUBSTANCE_SYNONYM> (12)
1-(p-Toluenesulfonyl)-N-(2,2,2-Trichloro-1,1-dimethylethyl chloroformyl)tryptamine
> <SUBSTANCE_COMMENT> (12)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
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1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2735 -10.2970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2080 -9.6732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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6.6080 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8374 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
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7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
6 17 1 0
17 18 2 0
17 19 2 0
17 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
3 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 1 1 0
26 20 1 0
32 27 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1269
> <SMILES_RDKIT_2019.09.2> (13)
CC1=CC=C(S(=O)(=O)N(CCC2=C[NH]C3=CC=CC=C23)C(=O)OC(C)(C)C(Cl)(Cl)Cl)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C22H23Cl3N2O4S/c1-15-8-10-17(11-9-15)32(29,30)27(20(28)31-21(2,3)22(23,24)25)13-12-16-14-26-19-7-5-4-6-18(16)19/h4-11,14,26H,12-13H2,1-3H3
> <SUBSTANCE_SYNONYM> (13)
N-(p-Toluenesulfonyl)-N-(2,2,2-Trichloro-1,1-dimethylethyl chloroformyl)tryptamine
> <SUBSTANCE_COMMENT> (13)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (14)
UALIB-1270
> <SMILES_RDKIT_2019.09.2> (14)
CC1=CC=C(S(=O)(=O)N(CCC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C(=O)OC(C)(C)C(Cl)(Cl)Cl)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C29H29Cl3N2O6S2/c1-20-9-13-23(14-10-20)41(36,37)33(27(35)40-28(3,4)29(30,31)32)18-17-22-19-34(26-8-6-5-7-25(22)26)42(38,39)24-15-11-21(2)12-16-24/h5-16,19H,17-18H2,1-4H3
> <SUBSTANCE_SYNONYM> (14)
N,1-Bis(p-toluenesulfonyl)-N-(2,2,2-Trichloro-1,1-dimethylethyl chloroformyl)tryptamine
> <SUBSTANCE_COMMENT> (14)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (15)
UALIB-1271
> <SMILES_RDKIT_2019.09.2> (15)
C1=CC=C(C(NCCC2=C[NH]C3=CC=CC=C23)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C29H26N2/c1-4-12-24(13-5-1)29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)31-21-20-23-22-30-28-19-11-10-18-27(23)28/h1-19,22,30-31H,20-21H2
> <SUBSTANCE_SYNONYM> (15)
N-Trityl tryptamine
> <SUBSTANCE_COMMENT> (15)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (16)
UALIB-1272
> <SMILES_RDKIT_2019.09.2> (16)
CC1=CC=C(S(=O)(=O)N2C=C(CCNC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C36H32N2O2S/c1-28-21-23-33(24-22-28)41(39,40)38-27-29(34-19-11-12-20-35(34)38)25-26-37-36(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-24,27,37H,25-26H2,1H3
> <SUBSTANCE_SYNONYM> (16)
1-(p-Toluenesulfonyl)-N-trityl tryptamine
> <SUBSTANCE_COMMENT> (16)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (17)
UALIB-1273
> <SMILES_RDKIT_2019.09.2> (17)
CC1=CC=C(S(=O)(=O)N(CCC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C2=CC(=O)C3=C(C=CC=C3)C2=O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C34H28N2O6S2/c1-23-11-15-26(16-12-23)43(39,40)35(32-21-33(37)29-8-3-4-9-30(29)34(32)38)20-19-25-22-36(31-10-6-5-7-28(25)31)44(41,42)27-17-13-24(2)14-18-27/h3-18,21-22H,19-20H2,1-2H3
> <SUBSTANCE_SYNONYM> (17)
Ditosylated 2-tryptamino-1,4-napthoquinone
> <SUBSTANCE_COMMENT> (17)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
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30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 1 1 0
17 7 1 0
28 22 1 0
34 29 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-1274
> <SMILES_RDKIT_2019.09.2> (18)
CC1=CC=C(S(=O)(=O)N(CCC2=C[NH]C3=CC=CC=C23)C2=CC(=O)C3=C(C=CC=C3)C2=O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C27H22N2O4S/c1-18-10-12-20(13-11-18)34(32,33)29(15-14-19-17-28-24-9-5-4-6-21(19)24)25-16-26(30)22-7-2-3-8-23(22)27(25)31/h2-13,16-17,28H,14-15H2,1H3
> <SUBSTANCE_SYNONYM> (18)
N-(p-Toluenesulfonyl)-2-tryptamino-1,4-napthoquinone
> <SUBSTANCE_COMMENT> (18)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
1.5000 -5.1962 0.0000 N 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 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -9.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -10.7173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 -11.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 -12.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 -13.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 -12.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -10.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -10.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -11.3274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 -12.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -9.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -11.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 -11.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -11.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5349 -13.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9052 -13.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 -14.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -13.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -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
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
1.5000 -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
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
6 13 1 0
13 14 2 0
13 15 2 0
13 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
1 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
28 33 1 0
33 34 2 0
12 4 1 0
22 16 1 0
33 23 1 0
12 7 1 0
32 27 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1275
> <SMILES_RDKIT_2019.09.2> (19)
CC1=CC=C(S(=O)(=O)N2C=C(CCNC3=CC(=O)C4=C(C=CC=C4)C3=O)C3=CC=CC=C32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C27H22N2O4S/c1-18-10-12-20(13-11-18)34(32,33)29-17-19(21-6-4-5-9-25(21)29)14-15-28-24-16-26(30)22-7-2-3-8-23(22)27(24)31/h2-13,16-17,28H,14-15H2,1H3
> <SUBSTANCE_SYNONYM> (19)
3-[2-(1,4-napthoquinonimino)ethyl]-1-(p-toluenesulfonyl)indole
> <SUBSTANCE_COMMENT> (19)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
4.5000 5.1962 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
5 19 1 0
19 20 2 0
20 21 2 0
18 7 1 0
M CHG 2 20 1 21 -1
M END
> <DATASOURCE_REGID> (20)
UALIB-1276
> <SMILES_RDKIT_2019.09.2> (20)
COC(=O)/C(=C/C1=C(OC)C=C(OC)C(OC)=C1)N=[N+]=[N-]
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C13H15N3O5/c1-18-10-7-12(20-3)11(19-2)6-8(10)5-9(15-16-14)13(17)21-4/h5-7H,1-4H3/b9-5-
> <SUBSTANCE_SYNONYM> (20)
Methyl 2,4,5-trimethoxy-alpha-azidocinnamate
> <SUBSTANCE_COMMENT> (20)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
18 19 1 0
19 5 1 0
18 7 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1277
> <SMILES_RDKIT_2019.09.2> (21)
COC(=O)C1=CC2=C(OC)C=C(OC)C(OC)=C2[NH]1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C13H15NO5/c1-16-9-6-10(17-2)12(18-3)11-7(9)5-8(14-11)13(15)19-4/h5-6,14H,1-4H3
> <SUBSTANCE_SYNONYM> (21)
Methyl 4,6,7-trimethoxyindole-2-carboxylate
> <SUBSTANCE_COMMENT> (21)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
6 16 1 0
16 17 1 0
16 18 2 0
15 3 1 0
8 4 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1278
> <SMILES_RDKIT_2019.09.2> (22)
COC1=CC(OC)=C2C=C(C(=O)O)[NH]C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C12H13NO5/c1-16-8-5-9(17-2)11(18-3)10-6(8)4-7(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
> <SUBSTANCE_SYNONYM> (22)
4,6,7-Trimethoxyindole-2-carboxylic acid
> <SUBSTANCE_COMMENT> (22)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 3 1 0
8 4 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-1279
> <SMILES_RDKIT_2019.09.2> (23)
COC1=CC(OC)=C2C=C[NH]C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C11H13NO3/c1-13-8-6-9(14-2)11(15-3)10-7(8)4-5-12-10/h4-6,12H,1-3H3
> <SUBSTANCE_SYNONYM> (23)
4,6,7-Trimethoxyindole
> <SUBSTANCE_COMMENT> (23)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-3.6304 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 1.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 9.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 9.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 8.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7267 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2669 1.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
5 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
20 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
15 3 1 0
27 22 1 0
34 29 1 0
8 4 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-1280
> <SMILES_RDKIT_2019.09.2> (24)
COC1=CC(OC)=C2C(C(=O)C(=O)N(CC3=CC=CC=C3)CC3=CC=CC=C3)=C[NH]C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C27H26N2O5/c1-32-21-14-22(33-2)26(34-3)24-23(21)20(15-28-24)25(30)27(31)29(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-15,28H,16-17H2,1-3H3
> <SUBSTANCE_SYNONYM> (24)
N,N-Dibenzyl-4,6,7-trimethoxyindole-3-glyoxamide
> <SUBSTANCE_COMMENT> (24)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
-3.6304 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 8.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 8.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
5 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
29 32 2 0
32 3 1 0
25 4 1 0
15 10 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-1281
> <SMILES_RDKIT_2019.09.2> (25)
COC1=CC(OC)=C2C(CCN(CC3=CC=CC=C3)CC3=CC=CC=C3)=C[NH]C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C27H30N2O3/c1-30-23-16-24(31-2)27(32-3)26-25(23)22(17-28-26)14-15-29(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,16-17,28H,14-15,18-19H2,1-3H3
> <SUBSTANCE_SYNONYM> (25)
N,N-Dibenzyl-4,6,7-trimethoxytryptamine
> <SUBSTANCE_COMMENT> (25)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
42 46 0 0 0 0 0 0 0 0999 V2000
-3.6304 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 8.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 8.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3213 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -8.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -4.3786 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
5 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
29 32 2 0
24 33 1 0
33 34 2 0
33 35 2 0
33 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
32 3 1 0
42 36 1 0
25 4 1 0
15 10 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-1282
> <SMILES_RDKIT_2019.09.2> (26)
COC1=CC(OC)=C2C(CCN(CC3=CC=CC=C3)CC3=CC=CC=C3)=CN(S(=O)(=O)C3=CC=C(C)C=C3)C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C34H36N2O5S/c1-25-15-17-29(18-16-25)42(37,38)36-24-28(32-30(39-2)21-31(40-3)34(41-4)33(32)36)19-20-35(22-26-11-7-5-8-12-26)23-27-13-9-6-10-14-27/h5-18,21,24H,19-20,22-23H2,1-4H3
> <SUBSTANCE_SYNONYM> (26)
1-(p-Toluenesulfonyl)-4,6,7-trimethoxy-N,N-dibenzyltryptamine
> <SUBSTANCE_COMMENT> (26)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 -5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
5 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
10 19 1 0
19 20 2 0
19 21 2 0
19 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
18 3 1 0
28 22 1 0
11 4 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-1283
> <SMILES_RDKIT_2019.09.2> (27)
COC1=CC(OC)=C2C(CCN)=CN(S(=O)(=O)C3=CC=C(C)C=C3)C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C20H24N2O5S/c1-13-5-7-15(8-6-13)28(23,24)22-12-14(9-10-21)18-16(25-2)11-17(26-3)20(27-4)19(18)22/h5-8,11-12H,9-10,21H2,1-4H3
> <SUBSTANCE_SYNONYM> (27)
1-(p-Toluenesulfonyl)-4,6,7-trimethoxytryptamine
> <SUBSTANCE_COMMENT> (27)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
35 37 0 0 0 0 0 0 0 0999 V2000
2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3250 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7760 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 -5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
5 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
22 25 2 0
17 26 1 0
26 27 2 0
26 28 2 0
26 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
25 3 1 0
35 29 1 0
18 4 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-1284
> <SMILES_RDKIT_2019.09.2> (28)
COC1=CC(OC)=C2C(CCNC(=O)OC(C)(C)C)=CN(S(=O)(=O)C3=CC=C(C)C=C3)C2=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C25H32N2O7S/c1-16-8-10-18(11-9-16)35(29,30)27-15-17(12-13-26-24(28)34-25(2,3)4)21-19(31-5)14-20(32-6)23(33-7)22(21)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,28)
> <SUBSTANCE_SYNONYM> (28)
4,6,7-Trimethoxy-3-[2-({tert-butoxycarbonyl}amino)ethyl]-1-(p-toluenesulfonyl)indole
> <SUBSTANCE_COMMENT> (28)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
-4.9294 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -3.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -6.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8747 -7.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4984 -4.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 -6.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 8.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
9 22 1 0
22 23 2 0
22 24 2 0
22 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
8 32 1 0
32 33 2 0
32 3 1 0
11 7 1 0
31 25 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-1285
> <SMILES_RDKIT_2019.09.2> (29)
COC1=CC(=O)C2=C(C1=O)N(S(=O)(=O)C1=CC=C(C)C=C1)C=C2CCNC(=O)OC(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C23H26N2O7S/c1-14-6-8-16(9-7-14)33(29,30)25-13-15(10-11-24-22(28)32-23(2,3)4)19-17(26)12-18(31-5)21(27)20(19)25/h6-9,12-13H,10-11H2,1-5H3,(H,24,28)
> <SUBSTANCE_SYNONYM> (29)
6-Methoxy-3-[2-{tert-butoxycarbonyl}amino)ethyl]-1-(p-toluenesulfonyl)indole-4,7-dione
> <SUBSTANCE_COMMENT> (29)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
33 34 0 0 0 0 0 0 0 0999 V2000
-1.2990 8.4084 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0000 7.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 9.1584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 7.1094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 9.7074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.5260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -3.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 -1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 1.9033 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 1 0
4 6 1 0
4 7 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
13 24 1 0
24 25 2 0
24 26 2 0
24 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
15 11 1 0
33 27 1 0
22 14 1 0
M CHG 2 1 -1 8 1
M END
> <DATASOURCE_REGID> (30)
UALIB-1286
> <SMILES_RDKIT_2019.09.2> (30)
COC1=CC(=O)C2=C(C1=O)N(S(=O)(=O)C1=CC=C(C)C=C1)C=C2CC[NH3+].O=C([O-])C(F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C18H18N2O5S.C2HF3O2/c1-11-3-5-13(6-4-11)26(23,24)20-10-12(7-8-19)16-14(21)9-15(25-2)18(22)17(16)20;3-2(4,5)1(6)7/h3-6,9-10H,7-8,19H2,1-2H3;(H,6,7)
> <SUBSTANCE_SYNONYM> (30)
Trifluoroacetate of 7-methoxy-5-N’-(p-toluenesulfonyl)-pyrrolo[4,3,2-de]-2,3,6-dihydroquinolin-6-one
> <SUBSTANCE_COMMENT> (30)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1287
> <SMILES_RDKIT_2019.09.2> (31)
CCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C14H22O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
> <SUBSTANCE_SYNONYM> (31)
Heptyl p-toluenesulfonate
> <SUBSTANCE_COMMENT> (31)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.1401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8901 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8901 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 0.0000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1401 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 2 0
19 22 2 0
11 2 1 0
18 13 1 0
10 5 1 0
M CHG 2 3 1 20 -1
M END
> <DATASOURCE_REGID> (32)
UALIB-1288
> <SMILES_RDKIT_2019.09.2> (32)
CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=[N+](C)C2=CC=CC=C2S1
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C9H10NS.C7H8O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (32)
2,3-Dimethylbenzothiazolium tosylate
> <SUBSTANCE_COMMENT> (32)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
28 29 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 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
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2640 6.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8374 6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 5.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 4.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 4.8817 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 4.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.3083 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 2 0
8 11 2 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
18 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
7 2 1 0
28 19 1 0
28 23 1 0
M CHG 2 9 -1 19 1
M END
> <DATASOURCE_REGID> (33)
UALIB-1289
> <SMILES_RDKIT_2019.09.2> (33)
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCC[N+]1=C(C)SC2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C15H22NS.C7H8O3S/c1-3-4-5-6-9-12-16-13(2)17-15-11-8-7-10-14(15)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10-11H,3-6,9,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (33)
3-Heptyl-2-methylbenzothiazolium tosylate
> <SUBSTANCE_COMMENT> (33)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0
11.1401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8901 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8901 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 0.0000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1401 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 2 0
19 22 2 0
11 2 1 0
18 13 1 0
10 5 1 0
M CHG 2 3 1 20 -1
M END
> <DATASOURCE_REGID> (34)
UALIB-1290
> <SMILES_RDKIT_2019.09.2> (34)
CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=[N+](C)C2=CC=CC=C2[Se]1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C9H10NSe.C7H8O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (34)
2,3-Dimethylbenzoselenazolium tosylate
> <SUBSTANCE_COMMENT> (34)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
28 29 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 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
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2640 6.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8374 6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 5.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 4.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 4.8817 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 4.8817 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0
0.7500 6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.3083 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 2 0
8 11 2 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
18 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
7 2 1 0
28 19 1 0
28 23 1 0
M CHG 2 9 -1 19 1
M END
> <DATASOURCE_REGID> (35)
UALIB-1291
> <SMILES_RDKIT_2019.09.2> (35)
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCC[N+]1=C(C)[Se]C2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C15H22NSe.C7H8O3S/c1-3-4-5-6-9-12-16-13(2)17-15-11-8-7-10-14(15)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10-11H,3-6,9,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
> <SUBSTANCE_SYNONYM> (35)
3-Heptyl-2-methylbenzoselenazolium tosylate
> <SUBSTANCE_COMMENT> (35)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.6401 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 0.0000 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
3.6401 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 8 1 0
16 11 1 0
M CHG 2 2 -1 9 1
M END
> <DATASOURCE_REGID> (36)
UALIB-1292
> <SMILES_RDKIT_2019.09.2> (36)
CCC1=[N+](C)C2=CC=CC=C2S1.F[B-](F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C10H12NS.BF4/c1-3-10-11(2)8-6-4-5-7-9(8)12-10;2-1(3,4)5/h4-7H,3H2,1-2H3;/q+1;-1
> <SUBSTANCE_SYNONYM> (36)
2-Ethyl-3-methylbenzothazolium tetrafluoroborate
> <SUBSTANCE_COMMENT> (36)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 3 1 0
10 5 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1293
> <SMILES_RDKIT_2019.09.2> (37)
C/C=C1\SC2=CC=CC=C2N1C
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C10H11NS/c1-3-10-11(2)8-6-4-5-7-9(8)12-10/h3-7H,1-2H3/b10-3-
> <SUBSTANCE_SYNONYM> (37)
2-Ethylene-3-methylbenzothiazole
> <SUBSTANCE_COMMENT> (37)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.4709 -4.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -4.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -4.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 -7.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -6.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
3 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 3 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1294
> <SMILES_RDKIT_2019.09.2> (38)
CCC1(CC(C)=O)SC2=CC=CC=C2N1C
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C13H17NOS/c1-4-13(9-10(2)15)14(3)11-7-5-6-8-12(11)16-13/h5-8H,4,9H2,1-3H3
> <SUBSTANCE_SYNONYM> (38)
2-Acetonyl-2-ethyl-3-methylbenzothiazole
> <SUBSTANCE_COMMENT> (38)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 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 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -4.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -13.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -13.3573 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 2 0
11 12 1 0
12 13 1 0
13 14 3 0
12 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
18 21 2 3
21 22 1 0
22 23 3 0
21 24 1 0
24 25 3 0
10 2 1 0
20 15 1 0
10 5 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-1295
> <SMILES_RDKIT_2019.09.2> (39)
CN1/C(=C/C(C#N)=C2C=CC(=C(C#N)C#N)C=C2)SC2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C20H12N4S/c1-24-18-4-2-3-5-19(18)25-20(24)10-16(11-21)14-6-8-15(9-7-14)17(12-22)13-23/h2-10H,1H3/b20-10-
> <SUBSTANCE_SYNONYM> (39)
7-[N-Methyl]benzothiazolium-7,8,8-tricyanoquinodimethanide
> <SUBSTANCE_COMMENT> (39)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (39)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
-10.2640 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8374 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 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 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -4.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -13.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -13.3573 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 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 2 0
17 18 1 0
18 19 1 0
19 20 3 0
18 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
24 27 2 3
27 28 1 0
28 29 3 0
27 30 1 0
30 31 3 0
16 8 1 0
26 21 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-1296
> <SMILES_RDKIT_2019.09.2> (40)
CCCCCCCN1/C(=C/C(C#N)=C2C=CC(=C(C#N)C#N)C=C2)SC2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C26H24N4S/c1-2-3-4-5-8-15-30-24-9-6-7-10-25(24)31-26(30)16-22(17-27)20-11-13-21(14-12-20)23(18-28)19-29/h6-7,9-14,16H,2-5,8,15H2,1H3/b26-16-
> <SUBSTANCE_SYNONYM> (40)
7-[N-Heptyl]benzothiazolium-7,8,8-tricyanoquinodimethanide
> <SUBSTANCE_COMMENT> (40)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (40)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 Se 0 0 0 0 0 2 0 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 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -4.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -13.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -13.3573 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 2 0
11 12 1 0
12 13 1 0
13 14 3 0
12 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
18 21 2 3
21 22 1 0
22 23 3 0
21 24 1 0
24 25 3 0
10 2 1 0
20 15 1 0
10 5 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-1297
> <SMILES_RDKIT_2019.09.2> (41)
CN1/C(=C/C(C#N)=C2C=CC(=C(C#N)C#N)C=C2)[Se]C2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C20H12N4Se/c1-24-18-4-2-3-5-19(18)25-20(24)10-16(11-21)14-6-8-15(9-7-14)17(12-22)13-23/h2-10H,1H3/b20-10-
> <SUBSTANCE_SYNONYM> (41)
7-[N-Methyl]benzoselenazolium-7,8,8-tricyanoquinodimethanide
> <SUBSTANCE_COMMENT> (41)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (41)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
-10.2640 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8374 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 Se 0 0 0 0 0 2 0 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 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -4.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -13.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -13.3573 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 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 2 0
17 18 1 0
18 19 1 0
19 20 3 0
18 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
24 27 2 3
27 28 1 0
28 29 3 0
27 30 1 0
30 31 3 0
16 8 1 0
26 21 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-1298
> <SMILES_RDKIT_2019.09.2> (42)
CCCCCCCN1/C(=C/C(C#N)=C2C=CC(=C(C#N)C#N)C=C2)[Se]C2=CC=CC=C21
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C26H24N4Se/c1-2-3-4-5-8-15-30-24-9-6-7-10-25(24)31-26(30)16-22(17-27)20-11-13-21(14-12-20)23(18-28)19-29/h6-7,9-14,16H,2-5,8,15H2,1H3/b26-16-
> <SUBSTANCE_SYNONYM> (42)
7-[N-Heptyl]benzoselenazolium-7,8,8-tricyanoquinodimethanide
> <SUBSTANCE_COMMENT> (42)
Hungerford, W.M. Synthetic approaches to the marine alkaloid wakayin and synthetic approaches to potential molecular rectifiers. M.S. Thesis, The University of Alabama, 1997.
> <SUBSTANCE_URL> (42)
http://library.ua.edu/vwebv/holdingsInfo?bibId=886782
$$$$
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