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RDKit 2D
25 25 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 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
-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 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
21 25 2 0
25 9 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-663
> <SMILES_RDKIT_2019.09.2> (1)
CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(CCO)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-17-13-16(11-12-21)14-18(15-17)23-25(9,10)20(4,5)6/h13-15,21H,11-12H2,1-10H3
> <SUBSTANCE_SYNONYM> (1)
2-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-ethanol
> <SUBSTANCE_COMMENT> (1)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
25 25 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -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
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 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
-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 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 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 2 0
1 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
6 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
16 25 2 0
25 4 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-664
> <SMILES_RDKIT_2019.09.2> (2)
CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(CC=O)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C20H36O3Si2/c1-19(2,3)24(7,8)22-17-13-16(11-12-21)14-18(15-17)23-25(9,10)20(4,5)6/h12-15H,11H2,1-10H3
> <SUBSTANCE_SYNONYM> (2)
[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-acetaldehyde
> <SUBSTANCE_COMMENT> (2)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
28 28 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 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
-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 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 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
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 2 0
21 28 2 0
28 9 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-665
> <SMILES_RDKIT_2019.09.2> (3)
C=CC[C@@H](O)CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C23H42O3Si2/c1-12-13-19(24)14-18-15-20(25-27(8,9)22(2,3)4)17-21(16-18)26-28(10,11)23(5,6)7/h12,15-17,19,24H,1,13-14H2,2-11H3/t19-/m1/s1
> <SUBSTANCE_SYNONYM> (3)
1-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-pent-4-en-2-ol
> <SUBSTANCE_COMMENT> (3)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
29 29 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 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
-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 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
21 29 2 0
29 9 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-666
> <SMILES_RDKIT_2019.09.2> (4)
CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C[C@H](O)CCCO)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C23H44O4Si2/c1-22(2,3)28(7,8)26-20-15-18(14-19(25)12-11-13-24)16-21(17-20)27-29(9,10)23(4,5)6/h15-17,19,24-25H,11-14H2,1-10H3/t19-/m1/s1
> <SUBSTANCE_SYNONYM> (4)
5-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-pentane-1,4-diol
> <SUBSTANCE_COMMENT> (4)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 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
-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 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3601 5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 6.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 4.0539 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 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
11 20 2 0
20 21 1 0
21 22 1 0
23 22 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
21 29 2 0
29 9 1 0
28 23 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-667
> <SMILES_RDKIT_2019.09.2> (5)
CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C[C@H]2CCC(=O)O2)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C23H40O4Si2/c1-22(2,3)28(7,8)26-19-14-17(13-18-11-12-21(24)25-18)15-20(16-19)27-29(9,10)23(4,5)6/h14-16,18H,11-13H2,1-10H3/t18-/m1/s1
> <SUBSTANCE_SYNONYM> (5)
5-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-benzyl]-dihydro-furan-2-one
> <SUBSTANCE_COMMENT> (5)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
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 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 -2.7187 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-4.6337 -4.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8539 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2242 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 -4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9844 -3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 4.1301 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-7.3219 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 3.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 5.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1651 5.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 7.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 0
4 5 1 6
4 6 1 0
4 7 1 0
7 8 2 0
8 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
8 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
18 27 1 0
27 28 2 0
28 29 1 0
6 1 1 0
28 7 1 0
29 1 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-668
> <SMILES_RDKIT_2019.09.2> (6)
CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C[C@H]1CC[C@]2(C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C24H42O3Si2/c1-22(2,3)28(8,9)26-19-15-17-14-18-12-13-24(7,25-18)21(17)20(16-19)27-29(10,11)23(4,5)6/h15-16,18H,12-14H2,1-11H3/t18-,24+/m1/s1
> <SUBSTANCE_SYNONYM> (6)
3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-1-methyl-12-oxa-tricyclo[7.2.1.0(2,7) ]dodeca-2,4,6-triene
> <SUBSTANCE_COMMENT> (6)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 0
4 5 1 6
4 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
6 1 1 0
14 7 1 0
15 1 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-669
> <SMILES_RDKIT_2019.09.2> (7)
C[C@]12CC[C@H](CC3=CC(O)=CC(O)=C31)O2
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C12H14O3/c1-12-3-2-9(15-12)5-7-4-8(13)6-10(14)11(7)12/h4,6,9,13-14H,2-3,5H2,1H3/t9-,12+/m1/s1
> <SUBSTANCE_SYNONYM> (7)
(+)-Bruguierol C
> <SUBSTANCE_COMMENT> (7)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
8 12 2 0
12 13 1 0
13 14 1 0
12 3 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-670
> <SMILES_RDKIT_2019.09.2> (8)
COC1=C(C)C=CC(C(C)C)=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C12H18O2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h6-8H,1-5H3
> <SUBSTANCE_SYNONYM> (8)
6-Methyl-3-isopropylveratrol
> <SUBSTANCE_COMMENT> (8)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
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
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
0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 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
-2.2294 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 -3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0826 -2.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 -4.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7063 -5.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8211 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 -6.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 -5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -7.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9035 -7.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -8.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
3 2 1 6
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
10 9 1 6
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 1 0
17 18 1 0
16 19 2 0
19 20 1 0
20 21 2 0
19 22 1 0
22 23 1 0
22 24 1 0
10 25 1 0
21 1 1 0
25 1 1 0
10 3 1 0
21 12 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-671
> <SMILES_RDKIT_2019.09.2> (9)
COC1=C(C(C)C)C=C2C(=C1OC)C[C@@]13CCC(C)(C)C[C@@H]1C[C@@H]2O3
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C22H32O3/c1-13(2)15-10-16-17(20(24-6)19(15)23-5)12-22-8-7-21(3,4)11-14(22)9-18(16)25-22/h10,13-14,18H,7-9,11-12H2,1-6H3/t14-,18-,22-/m0/s1
> <SUBSTANCE_SYNONYM> (9)
Brussonol dimethyl ether
> <SUBSTANCE_COMMENT> (9)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
4 6 1 0
6 7 1 0
7 8 2 0
M END
> <DATASOURCE_REGID> (10)
UALIB-672
> <SMILES_RDKIT_2019.09.2> (10)
C=CC[C@H](O)CCC
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3/t7-/m0/s1
> <SUBSTANCE_SYNONYM> (10)
R-Hept-1-en-4-ol
> <SUBSTANCE_COMMENT> (10)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-673
> <SMILES_RDKIT_2019.09.2> (11)
CCC[C@H](CC=O)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C13H18O2/c1-2-6-13(9-10-14)15-11-12-7-4-3-5-8-12/h3-5,7-8,10,13H,2,6,9,11H2,1H3/t13-/m1/s1
> <SUBSTANCE_SYNONYM> (11)
3R-Benzyloxy-hexanal
> <SUBSTANCE_COMMENT> (11)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 1 0
9 10 2 0
4 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-674
> <SMILES_RDKIT_2019.09.2> (12)
C=CC[C@@H](O)C[C@@H](CCC)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C16H24O2/c1-3-8-15(17)12-16(9-4-2)18-13-14-10-6-5-7-11-14/h3,5-7,10-11,15-17H,1,4,8-9,12-13H2,2H3/t15-,16-/m1/s1
> <SUBSTANCE_SYNONYM> (12)
6R-Benzyloxy-non-1-en-4R-ol
> <SUBSTANCE_COMMENT> (12)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 -2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 2 0
6 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
4 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-675
> <SMILES_RDKIT_2019.09.2> (13)
C=CC[C@H](C[C@@H](CCC)OCC1=CC=CC=C1)OC(=O)CBr
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C18H25BrO3/c1-3-8-16(21-14-15-10-6-5-7-11-15)12-17(9-4-2)22-18(20)13-19/h4-7,10-11,16-17H,2-3,8-9,12-14H2,1H3/t16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (13)
Bromo-acetic acid 1R-(2R-benzyloxy-pentyl)-but-3-enyl ester
> <SUBSTANCE_COMMENT> (13)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 -2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
6 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
4 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-676
> <SMILES_RDKIT_2019.09.2> (14)
CCC[C@H](C[C@@H](CC(C)=O)OC(=O)CBr)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C18H25BrO4/c1-3-7-16(22-13-15-8-5-4-6-9-15)11-17(10-14(2)20)23-18(21)12-19/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3/t16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (14)
Bromo-acetic acid 3-benzyloxy-1-(2-oxo-propyl)-hexyl ester
> <SUBSTANCE_COMMENT> (14)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
4 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
14 6 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-677
> <SMILES_RDKIT_2019.09.2> (15)
CCC[C@H](C[C@H]1C[C@](C)(O)CC(=O)O1)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C18H26O4/c1-3-7-15(21-13-14-8-5-4-6-9-14)10-16-11-18(2,20)12-17(19)22-16/h4-6,8-9,15-16,20H,3,7,10-13H2,1-2H3/t15-,16+,18+/m1/s1
> <SUBSTANCE_SYNONYM> (15)
6-(2-Benzyloxy-pentyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one
> <SUBSTANCE_COMMENT> (15)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
4 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
13 6 1 0
21 16 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-678
> <SMILES_RDKIT_2019.09.2> (16)
CCC[C@H](C[C@H]1CC(C)=CC(=O)O1)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C18H24O3/c1-3-7-16(20-13-15-8-5-4-6-9-15)12-17-10-14(2)11-18(19)21-17/h4-6,8-9,11,16-17H,3,7,10,12-13H2,1-2H3/t16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (16)
6-(2-Benzyloxy-pentyl)-4-methyl-5,6-dihydro-pyran-2-one
> <SUBSTANCE_COMMENT> (16)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
4 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-679
> <SMILES_RDKIT_2019.09.2> (17)
C=C(C)C[C@@H](O)C[C@@H](CCC)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C17H26O2/c1-4-8-17(12-16(18)11-14(2)3)19-13-15-9-6-5-7-10-15/h5-7,9-10,16-18H,2,4,8,11-13H2,1,3H3/t16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (17)
6R-Benzyloxy-2-methyl-non-1-en-4R-ol
> <SUBSTANCE_COMMENT> (17)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
6 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
4 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-680
> <SMILES_RDKIT_2019.09.2> (18)
C=CC(=O)O[C@H](CC(=C)C)C[C@@H](CCC)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C20H28O3/c1-5-10-18(22-15-17-11-8-7-9-12-17)14-19(13-16(3)4)23-20(21)6-2/h6-9,11-12,18-19H,2-3,5,10,13-15H2,1,4H3/t18-,19-/m1/s1
> <SUBSTANCE_SYNONYM> (18)
Acrylic acid 1R-(2R-benzyloxy-pentyl)-3-methyl-but-3-enyl ester
> <SUBSTANCE_COMMENT> (18)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
4 6 1 0
7 6 1 1
7 8 1 0
8 9 1 0
9 10 1 1
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 7 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-681
> <SMILES_RDKIT_2019.09.2> (19)
CCC[C@@H](O)C[C@H]1C[C@@H](C)CC(=O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C11H20O3/c1-3-4-9(12)7-10-5-8(2)6-11(13)14-10/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1
> <SUBSTANCE_SYNONYM> (19)
6-(2-Hydroxy-pentyl)-4-methyl-tetrahydro-pyran-2-one
> <SUBSTANCE_COMMENT> (19)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
31 33 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
-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
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
4 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
13 6 1 0
21 16 1 0
27 22 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-682
> <SMILES_RDKIT_2019.09.2> (20)
CCC[C@H](C[C@H]1C[C@@H](C)CC(=O)O1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C27H38O3Si/c1-6-13-22(20-23-18-21(2)19-26(28)29-23)30-31(27(3,4)5,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,21-23H,6,13,18-20H2,1-5H3/t21-,22-,23-/m1/s1
> <SUBSTANCE_SYNONYM> (20)
6-[2-(tert-Butyl-diphenyl-silanyloxy)-pentyl]-4-methyl-tetrahydro-pyran-2-one
> <SUBSTANCE_COMMENT> (20)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
35 36 0 0 0 0 0 0 0 0999 V2000
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -12.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -12.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 1 0
9 10 1 1
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
4 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
19 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
19 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
25 20 1 0
31 26 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-683
> <SMILES_RDKIT_2019.09.2> (21)
CCC[C@H](C[C@H](O)C[C@@H](C)CC(=O)N(C)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C29H45NO4Si/c1-8-15-25(22-24(31)20-23(2)21-28(32)30(6)33-7)34-35(29(3,4)5,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,23-25,31H,8,15,20-22H2,1-7H3/t23-,24-,25-/m1/s1
> <SUBSTANCE_SYNONYM> (21)
7-(tert-Butyl-diphenyl-silanyloxy)-5-hydroxy-3-methyl-decanoic acid methoxy-methyl-amide
> <SUBSTANCE_COMMENT> (21)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
36 37 0 0 0 0 0 0 0 0999 V2000
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -12.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -12.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
6 17 1 0
17 18 1 0
4 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
20 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
20 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
26 21 1 0
32 27 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-684
> <SMILES_RDKIT_2019.09.2> (22)
CCC[C@H](C[C@@H](C[C@@H](C)CC(=O)N(C)OC)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C30H47NO4Si/c1-9-16-25(23-26(33-7)21-24(2)22-29(32)31(6)34-8)35-36(30(3,4)5,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,24-26H,9,16,21-23H2,1-8H3/t24-,25-,26-/m1/s1
> <SUBSTANCE_SYNONYM> (22)
7-(tert-Butyl-diphenyl-silanyloxy)-5-methoxy-3-methyl-decanoic acid methoxy-methyl-amide
> <SUBSTANCE_COMMENT> (22)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
35 36 0 0 0 0 0 0 0 0999 V2000
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2010 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -14.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
14 15 2 0
6 16 1 0
16 17 1 0
4 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
19 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
19 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
25 20 1 0
31 26 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-685
> <SMILES_RDKIT_2019.09.2> (23)
C=CC[C@@H](O)C[C@H](C)C[C@H](C[C@@H](CCC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)OC
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C31H48O3Si/c1-8-16-26(32)22-25(3)23-28(33-7)24-27(17-9-2)34-35(31(4,5)6,29-18-12-10-13-19-29)30-20-14-11-15-21-30/h8,10-15,18-21,25-28,32H,1,9,16-17,22-24H2,2-7H3/t25-,26+,27+,28+/m0/s1
> <SUBSTANCE_SYNONYM> (23)
10R-(tert-Butyl-diphenyl-silanyloxy)-8R-methoxy-6S-methyl-tridec-1-en-4R-ol
> <SUBSTANCE_COMMENT> (23)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
39 40 0 0 0 0 0 0 0 0999 V2000
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2010 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -14.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -16.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -16.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -16.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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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2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 6
11 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 1 0
6 20 1 0
20 21 1 0
4 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
23 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
23 36 1 0
36 37 1 0
36 38 1 0
36 39 1 0
29 24 1 0
35 30 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-686
> <SMILES_RDKIT_2019.09.2> (24)
CCC[C@H](C[C@@H](C[C@@H](C)C[C@H](O)C/C=C/C(=O)OC)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C33H50O5Si/c1-8-16-28(25-29(36-6)24-26(2)23-27(34)17-15-22-32(35)37-7)38-39(33(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-15,18-22,26-29,34H,8,16-17,23-25H2,1-7H3/b22-15+/t26-,27+,28+,29+/m0/s1
> <SUBSTANCE_SYNONYM> (24)
11R-(tert-Butyl-diphenyl-silanyloxy)-5S-hydroxy-9R-methoxy-7S-methyl-tetradec-2-enoic acid methyl ester
> <SUBSTANCE_COMMENT> (24)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
47 50 0 0 0 0 0 0 0 0999 V2000
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7500 -9.0933 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.4510 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1471 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 -7.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
13 19 1 0
19 20 1 0
20 21 1 0
20 22 1 6
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
6 28 1 0
28 29 1 0
4 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
31 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
31 44 1 0
44 45 1 0
44 46 1 0
44 47 1 0
21 11 1 0
27 22 1 0
37 32 1 0
43 38 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-687
> <SMILES_RDKIT_2019.09.2> (25)
CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@@H](CC(=O)OC)O[C@@H](C2=CC=CC=C2)O1)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C40H56O6Si/c1-8-18-32(46-47(40(3,4)5,36-21-14-10-15-22-36)37-23-16-11-17-24-37)27-33(42-6)25-30(2)26-34-28-35(29-38(41)43-7)45-39(44-34)31-19-12-9-13-20-31/h9-17,19-24,30,32-35,39H,8,18,25-29H2,1-7H3/t30-,32-,33-,34+,35+,39+/m1/s1
> <SUBSTANCE_SYNONYM> (25)
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-2-phenyl-[1,3]dioxan-4-yl}-acetic acid methyl ester
> <SUBSTANCE_COMMENT> (25)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (25)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0490 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 -9.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 -7.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
6 19 1 0
19 20 1 0
4 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
22 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
22 35 1 0
35 36 1 0
35 37 1 0
35 38 1 0
18 11 1 0
28 23 1 0
34 29 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-688
> <SMILES_RDKIT_2019.09.2> (26)
CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](O)CC(=O)O1)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C32H48O5Si/c1-7-14-26(23-27(35-6)19-24(2)20-28-21-25(33)22-31(34)36-28)37-38(32(3,4)5,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-18,24-28,33H,7,14,19-23H2,1-6H3/t24-,25+,26-,27-,28+/m1/s1
> <SUBSTANCE_SYNONYM> (26)
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-hydroxy-tetrahydro-pyran-2-one
> <SUBSTANCE_COMMENT> (26)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (26)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
41 43 0 0 0 0 0 0 0 0999 V2000
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-2.4510 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1471 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1471 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 -9.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 -7.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
13 18 1 1
18 19 1 0
19 20 1 0
20 21 1 0
6 22 1 0
22 23 1 0
4 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
25 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
25 38 1 0
38 39 1 0
38 40 1 0
38 41 1 0
17 11 1 0
31 26 1 0
37 32 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-689
> <SMILES_RDKIT_2019.09.2> (27)
CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)CC(=O)O1)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C34H52O6Si/c1-8-15-27(22-28(37-7)20-26(2)21-30-23-29(38-25-36-6)24-33(35)39-30)40-41(34(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,26-30H,8,15,20-25H2,1-7H3/t26-,27-,28-,29+,30+/m1/s1
> <SUBSTANCE_SYNONYM> (27)
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
> <SUBSTANCE_COMMENT> (27)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (27)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
43 45 0 0 0 0 0 0 0 0999 V2000
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 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
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7500 -9.0933 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.4510 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1471 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 -9.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 -7.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 6
16 17 1 0
17 18 2 0
15 19 1 0
13 20 1 1
20 21 1 0
21 22 1 0
22 23 1 0
6 24 1 0
24 25 1 0
4 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
27 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
27 40 1 0
40 41 1 0
40 42 1 0
40 43 1 0
19 11 1 0
33 28 1 0
39 34 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-690
> <SMILES_RDKIT_2019.09.2> (28)
C=CC[C@@H]1C[C@@H](OCOC)C[C@H](C[C@H](C)C[C@H](C[C@@H](CCC)O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)OC)O1
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C37H58O5Si/c1-9-17-30-25-33(40-28-38-7)27-34(41-30)24-29(3)23-32(39-8)26-31(18-10-2)42-43(37(4,5)6,35-19-13-11-14-20-35)36-21-15-12-16-22-36/h9,11-16,19-22,29-34H,1,10,17-18,23-28H2,2-8H3/t29-,30-,31-,32-,33-,34+/m1/s1
> <SUBSTANCE_SYNONYM> (28)
[6-(6-Allyl-4-methoxymethoxy-tetrahydro-pyran-2-yl)-3-methoxy-5-methyl-1-propyl-hexyloxy]-tert-butyl-diphenyl-silane
> <SUBSTANCE_COMMENT> (28)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (28)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
43 45 0 0 0 0 0 0 0 0999 V2000
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3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 9.0933 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
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2.4510 11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 12.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 9.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 7.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 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
1 2 2 0
1 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 1 6
10 12 1 0
13 12 1 1
13 14 1 0
15 14 1 6
15 16 1 0
16 17 1 0
17 18 1 0
15 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
20 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
20 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
13 37 1 0
37 38 1 0
8 39 1 0
6 40 1 1
40 41 1 0
41 42 1 0
42 43 1 0
39 4 1 0
26 21 1 0
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M END
> <DATASOURCE_REGID> (29)
UALIB-691
> <SMILES_RDKIT_2019.09.2> (29)
CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)C[C@@H](CC=O)O1)OC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C36H56O6Si/c1-8-15-30(42-43(36(3,4)5,34-16-11-9-12-17-34)35-18-13-10-14-19-35)25-31(39-7)22-28(2)23-33-26-32(40-27-38-6)24-29(41-33)20-21-37/h9-14,16-19,21,28-33H,8,15,20,22-27H2,1-7H3/t28-,29-,30-,31-,32-,33+/m1/s1
> <SUBSTANCE_SYNONYM> (29)
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-yl}-acetaldehyde
> <SUBSTANCE_COMMENT> (29)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (29)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
27 27 0 0 0 0 0 0 0 0999 V2000
3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 6
4 6 1 0
7 6 1 1
7 8 1 0
8 9 1 0
9 10 1 6
9 11 1 0
12 11 1 1
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
17 18 1 0
18 19 1 0
18 20 2 0
16 21 1 0
14 22 1 6
22 23 1 0
23 24 1 0
24 25 1 0
7 26 1 0
26 27 1 0
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M END
> <DATASOURCE_REGID> (30)
UALIB-692
> <SMILES_RDKIT_2019.09.2> (30)
CCC[C@@H](O)C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)C[C@@H](CC(=O)O)O1)OC
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C20H38O7/c1-5-6-15(21)9-16(25-4)7-14(2)8-18-10-17(26-13-24-3)11-19(27-18)12-20(22)23/h14-19,21H,5-13H2,1-4H3,(H,22,23)/t14-,15-,16-,17+,18+,19+/m1/s1
> <SUBSTANCE_SYNONYM> (30)
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
> <SUBSTANCE_COMMENT> (30)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (30)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
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-2.7990 -8.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
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8 10 1 0
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11 12 1 0
12 13 1 0
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15 16 1 0
16 17 1 0
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M END
> <DATASOURCE_REGID> (31)
UALIB-693
> <SMILES_RDKIT_2019.09.2> (31)
CCC[C@@H]1C[C@H](OC)C[C@@H](C)C[C@H]2C[C@H](OCOC)C[C@@H](CC(=O)O1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C20H36O6/c1-5-6-15-9-16(23-4)7-14(2)8-18-10-17(24-13-22-3)11-19(25-18)12-20(21)26-15/h14-19H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+/m1/s1
> <SUBSTANCE_SYNONYM> (31)
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
> <SUBSTANCE_COMMENT> (31)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (31)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-7.9067 -5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
16 15 1 6
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
16 21 1 0
6 22 1 1
22 23 1 0
20 4 1 0
21 11 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-694
> <SMILES_RDKIT_2019.09.2> (32)
CCC[C@@H]1C[C@H](OC)C[C@@H](C)C[C@H]2C[C@H](O)C[C@@H](CC(=O)O1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C18H32O5/c1-4-5-14-10-15(21-3)6-12(2)7-16-8-13(19)9-17(22-16)11-18(20)23-14/h12-17,19H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,17+/m1/s1
> <SUBSTANCE_SYNONYM> (32)
(–)-Neopeltolide macrocyclic core
> <SUBSTANCE_COMMENT> (32)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (32)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
-3.6962 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 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 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
17 12 1 0
23 18 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-695
> <SMILES_RDKIT_2019.09.2> (33)
CC(C)=CCCC(O)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C24H34O2Si/c1-20(2)13-12-14-21(25)19-26-27(24(3,4)5,22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,13,15-18,21,25H,12,14,19H2,1-5H3
> <SUBSTANCE_SYNONYM> (33)
1-(tert-Butyl-diphenyl-silanyloxy)-6-methyl-hept-5-en-2-ol
> <SUBSTANCE_COMMENT> (33)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (33)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-696
> <SMILES_RDKIT_2019.09.2> (34)
COCO[C@H](CO)CCC=C(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C10H20O3/c1-9(2)5-4-6-10(7-11)13-8-12-3/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
> <SUBSTANCE_SYNONYM> (34)
2-Methoxymethoxy-6-methyl-hept-5-en-1-ol
> <SUBSTANCE_COMMENT> (34)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (34)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 2 0
M END
> <DATASOURCE_REGID> (35)
UALIB-697
> <SMILES_RDKIT_2019.09.2> (35)
C=CC[C@@H](O)[C@H](CCC=C(C)C)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C13H24O3/c1-5-7-12(14)13(16-10-15-4)9-6-8-11(2)3/h5,8,12-14H,1,6-7,9-10H2,2-4H3/t12-,13+/m1/s1
> <SUBSTANCE_SYNONYM> (35)
5-Methoxymethoxy-9-methyl-deca-1,8-dien-4-ol
> <SUBSTANCE_COMMENT> (35)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (35)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
23 22 0 0 0 0 0 0 0 0999 V2000
-0.9510 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.3481 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 1
10 11 1 0
11 12 2 0
9 13 1 0
13 14 1 1
14 15 1 0
15 16 1 0
16 17 2 3
17 18 1 0
17 19 1 0
13 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-698
> <SMILES_RDKIT_2019.09.2> (36)
C=CC[C@@H](O[Si](CC)(CC)CC)[C@H](CCC=C(C)C)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C19H38O3Si/c1-8-13-19(22-23(9-2,10-3)11-4)18(21-16-20-7)15-12-14-17(5)6/h8,14,18-19H,1,9-13,15-16H2,2-7H3/t18-,19+/m0/s1
> <SUBSTANCE_SYNONYM> (36)
(1-Allyl-2-methoxymethoxy-6-methyl-hept-5-enyloxy)-triethyl-silane
> <SUBSTANCE_COMMENT> (36)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (36)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
24 23 0 0 0 0 0 0 0 0999 V2000
-0.9510 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.3481 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 1
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 1
15 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
18 20 1 0
14 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-699
> <SMILES_RDKIT_2019.09.2> (37)
CC[Si](CC)(CC)O[C@H](CC(C)=O)[C@H](CCC=C(C)C)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C19H38O4Si/c1-8-24(9-2,10-3)23-19(14-17(6)20)18(22-15-21-7)13-11-12-16(4)5/h12,18-19H,8-11,13-15H2,1-7H3/t18-,19+/m0/s1
> <SUBSTANCE_SYNONYM> (37)
4-Hydroxy-5-methoxymethoxy-9-methyl-dec-8-en-2-one
> <SUBSTANCE_COMMENT> (37)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (37)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
M END
> <DATASOURCE_REGID> (38)
UALIB-700
> <SMILES_RDKIT_2019.09.2> (38)
COCO[C@@H](CCC=C(C)C)[C@H](O)CC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C13H24O4/c1-10(2)6-5-7-13(17-9-16-4)12(15)8-11(3)14/h6,12-13,15H,5,7-9H2,1-4H3/t12-,13+/m1/s1
> <SUBSTANCE_SYNONYM> (38)
4-Hydroxy-5-methoxymethoxy-9-methyl-dec-8-en-2-one
> <SUBSTANCE_COMMENT> (38)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (38)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 1 6
15 17 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-701
> <SMILES_RDKIT_2019.09.2> (39)
COCO[C@@H](CCC=C(C)C)[C@H](O)C[C@H](C)O
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C13H26O4/c1-10(2)6-5-7-13(17-9-16-4)12(15)8-11(3)14/h6,11-15H,5,7-9H2,1-4H3/t11-,12+,13-/m0/s1
> <SUBSTANCE_SYNONYM> (39)
5-Methoxymethoxy-9-methyl-dec-8-ene-2,4-diol
> <SUBSTANCE_COMMENT> (39)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (39)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
13 7 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-702
> <SMILES_RDKIT_2019.09.2> (40)
C=CCC1OC(C)(C)OC1CCC=C(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C14H24O2/c1-6-8-12-13(10-7-9-11(2)3)16-14(4,5)15-12/h6,9,12-13H,1,7-8,10H2,2-5H3
> <SUBSTANCE_SYNONYM> (40)
4-Allyl-2,2-dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolane
> <SUBSTANCE_COMMENT> (40)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (40)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
8 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
14 5 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-703
> <SMILES_RDKIT_2019.09.2> (41)
COCO[C@H]1CCC(OC(C)=O)O[C@@H]1C[C@H](C)OC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C14H24O7/c1-9(19-10(2)15)7-13-12(18-8-17-4)5-6-14(21-13)20-11(3)16/h9,12-14H,5-8H2,1-4H3/t9-,12-,13+,14?/m0/s1
> <SUBSTANCE_SYNONYM> (41)
Acetic acid 6-(2-acetoxy-propyl)-5-methoxymethoxy-tetrahydro-pyran-2-yl ester
> <SUBSTANCE_COMMENT> (41)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (41)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 1 0
10 11 2 0
8 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
13 5 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-704
> <SMILES_RDKIT_2019.09.2> (42)
C=CC[C@@H]1CC[C@H](OCOC)[C@@H](C[C@H](C)OC(C)=O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C15H26O5/c1-5-6-13-7-8-14(18-10-17-4)15(20-13)9-11(2)19-12(3)16/h5,11,13-15H,1,6-10H2,2-4H3/t11-,13+,14-,15+/m0/s1
> <SUBSTANCE_SYNONYM> (42)
Acetic acid 2-(6-allyl-3-methoxymethoxy-tetrahydro-pyran-2-yl)-1-methyl-ethyl ester
> <SUBSTANCE_COMMENT> (42)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (42)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 1 0
10 11 2 0
8 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 6
15 17 1 0
13 5 1 0
M END
> <DATASOURCE_REGID> (43)
UALIB-705
> <SMILES_RDKIT_2019.09.2> (43)
C=CC[C@@H]1CC[C@H](OCOC)[C@@H](C[C@H](C)O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (43)
InChI=1S/C13H24O4/c1-4-5-11-6-7-12(16-9-15-3)13(17-11)8-10(2)14/h4,10-14H,1,5-9H2,2-3H3/t10-,11+,12-,13+/m0/s1
> <SUBSTANCE_SYNONYM> (43)
1-(6-Allyl-3-methoxymethoxy-tetrahydro-pyran-2-yl)-propan-2-ol
> <SUBSTANCE_COMMENT> (43)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (43)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
8 16 1 0
16 17 1 0
16 18 2 0
18 5 1 0
15 7 1 0
M END
> <DATASOURCE_REGID> (44)
UALIB-706
> <SMILES_RDKIT_2019.09.2> (44)
COCOC1=CC2=C(C(=O)OC(C)(C)O2)C(O)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (44)
InChI=1S/C12H14O6/c1-12(2)17-9-5-7(16-6-15-3)4-8(13)10(9)11(14)18-12/h4-5,13H,6H2,1-3H3
> <SUBSTANCE_SYNONYM> (44)
5-Hydroxy-7-methoxymethoxy-2,2-dimethyl-benzo[1,3]dioxin-4-one
> <SUBSTANCE_COMMENT> (44)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (44)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 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 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
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -3.1111 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 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 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 4.4462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 5.9462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 F 0 0 0 0 0 0 0 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 2 0
6 7 1 0
7 8 2 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
8 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 2 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
16 25 2 0
25 5 1 0
15 7 1 0
M END
> <DATASOURCE_REGID> (45)
UALIB-707
> <SMILES_RDKIT_2019.09.2> (45)
COCOC1=CC2=C(C(=O)OC(C)(C)O2)C(OS(=O)(=O)C(F)(F)F)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (45)
InChI=1S/C13H13F3O8S/c1-12(2)22-8-4-7(21-6-20-3)5-9(10(8)11(17)23-12)24-25(18,19)13(14,15)16/h4-5H,6H2,1-3H3
> <SUBSTANCE_SYNONYM> (45)
Trifluoro-methanesulfonic acid 7-methoxymethoxy-2,2-dimethyl-4-oxo-4H benzo[1,3]dioxin-5-yl ester
> <SUBSTANCE_COMMENT> (45)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (45)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
8 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
16 20 2 0
20 5 1 0
15 7 1 0
M END
> <DATASOURCE_REGID> (46)
UALIB-708
> <SMILES_RDKIT_2019.09.2> (46)
C=CCC1=CC(OCOC)=CC2=C1C(=O)OC(C)(C)O2
> <INCHI_1.05_RDKIT_2019.09.2> (46)
InChI=1S/C15H18O5/c1-5-6-10-7-11(18-9-17-4)8-12-13(10)14(16)20-15(2,3)19-12/h5,7-8H,1,6,9H2,2-4H3
> <SUBSTANCE_SYNONYM> (46)
5-allyl-7-(methoxymethoxy)-2,2-dimethyl-4H-benzo[d][1,3]dioxin-4-one
> <SUBSTANCE_COMMENT> (46)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (46)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
8 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
16 21 2 0
21 5 1 0
15 7 1 0
M END
> <DATASOURCE_REGID> (47)
UALIB-709
> <SMILES_RDKIT_2019.09.2> (47)
COCOC1=CC2=C(C(=O)OC(C)(C)O2)C(CC(C)=O)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (47)
InChI=1S/C15H18O6/c1-9(16)5-10-6-11(19-8-18-4)7-12-13(10)14(17)21-15(2,3)20-12/h6-7H,5,8H2,1-4H3
> <SUBSTANCE_SYNONYM> (47)
7-(methoxymethoxy)-2,2-dimethyl-5-(2-oxopropyl)-4H-benzo[d][1,3]dioxin-4-one
> <SUBSTANCE_COMMENT> (47)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (47)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
8 16 1 0
16 17 1 0
17 18 2 0
16 19 2 0
19 5 1 0
15 7 1 0
M END
> <DATASOURCE_REGID> (48)
UALIB-710
> <SMILES_RDKIT_2019.09.2> (48)
C=CC1=CC(OCOC)=CC2=C1C(=O)OC(C)(C)O2
> <INCHI_1.05_RDKIT_2019.09.2> (48)
InChI=1S/C14H16O5/c1-5-9-6-10(17-8-16-4)7-11-12(9)13(15)19-14(2,3)18-11/h5-7H,1,8H2,2-4H3
> <SUBSTANCE_SYNONYM> (48)
7-Methoxymethoxy-2,2-dimethyl-5-vinyl-benzo[1,3]dioxin-4-one
> <SUBSTANCE_COMMENT> (48)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (48)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 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 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
-3.2084 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7180 4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1062 6.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5551 6.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9433 7.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3922 8.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7804 9.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 7.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 7.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 7.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 5.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 4.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 2.7479 0.0000 C 0 0 0 0 0 0 0 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 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
5 4 1 1
5 6 1 0
6 7 1 0
8 7 1 1
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 1 0
15 16 1 0
16 17 1 0
17 18 1 0
14 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
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23 25 1 0
25 26 1 0
26 27 1 1
26 28 1 0
29 28 1 6
29 30 1 0
29 5 1 0
30 8 1 0
22 12 1 0
M END
> <DATASOURCE_REGID> (49)
UALIB-711
> <SMILES_RDKIT_2019.09.2> (49)
COCOC1=CC(O)=C2C(=O)O[C@@H](C)C[C@H]3O[C@H](C/C=C/C2=C1)CC[C@@H]3OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (49)
InChI=1S/C22H30O8/c1-14-9-20-19(28-13-26-3)8-7-16(30-20)6-4-5-15-10-17(27-12-25-2)11-18(23)21(15)22(24)29-14/h4-5,10-11,14,16,19-20,23H,6-9,12-13H2,1-3H3/b5-4+/t14-,16+,19-,20+/m0/s1
> <SUBSTANCE_SYNONYM> (49)
7,9,16-Tris-methoxymethoxy-13-methyl-12,19-dioxa-tricyclo[13.3.1.0 (5,10)]nonadeca 3,5,7,9-tetraen-11-one
> <SUBSTANCE_COMMENT> (49)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (49)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
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-9.7804 9.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 7.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 7.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1382 2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
8 7 1 1
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
14 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
20 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 1
29 31 1 0
32 31 1 6
32 33 1 0
32 5 1 0
33 8 1 0
25 12 1 0
M END
> <DATASOURCE_REGID> (50)
UALIB-712
> <SMILES_RDKIT_2019.09.2> (50)
COCOC1=CC(OCOC)=C2C(=O)O[C@@H](C)C[C@H]3O[C@H](C/C=C/C2=C1)CC[C@@H]3OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (50)
InChI=1S/C24H34O9/c1-16-10-21-20(30-14-27-3)9-8-18(33-21)7-5-6-17-11-19(29-13-26-2)12-22(31-15-28-4)23(17)24(25)32-16/h5-6,11-12,16,18,20-21H,7-10,13-15H2,1-4H3/b6-5+/t16-,18+,20-,21+/m0/s1
> <SUBSTANCE_SYNONYM> (50)
7,9,16-Tris-methoxymethoxy-13-methyl-12,19-dioxa-tricyclo[13.3.1.0 (5,10)]nonadeca-3,5,7,9-tetraen-11-one
> <SUBSTANCE_COMMENT> (50)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (50)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-9.3436 7.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6087 4.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1830 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4800 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2811 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
8 7 1 1
8 9 1 0
10 9 1 1
10 11 1 0
12 11 1 6
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
15 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
21 26 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 1
30 32 1 0
33 32 1 6
33 34 1 0
33 5 1 0
34 8 1 0
12 10 1 0
26 13 1 0
M END
> <DATASOURCE_REGID> (51)
UALIB-713
> <SMILES_RDKIT_2019.09.2> (51)
COCOC1=CC(OCOC)=C2C(=O)O[C@@H](C)C[C@H]3O[C@@H](CC[C@@H]3OCOC)C[C@H]3O[C@@H]3C2=C1
> <INCHI_1.05_RDKIT_2019.09.2> (51)
InChI=1S/C24H34O10/c1-14-7-19-18(30-12-27-3)6-5-15(33-19)9-21-23(34-21)17-8-16(29-11-26-2)10-20(31-13-28-4)22(17)24(25)32-14/h8,10,14-15,18-19,21,23H,5-7,9,11-13H2,1-4H3/t14-,15-,18-,19+,21+,23+/m0/s1
> <SUBSTANCE_SYNONYM> (51)
Epoxy macrocycle
> <SUBSTANCE_COMMENT> (51)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (51)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1062 6.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9433 7.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3922 8.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7804 9.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 7.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 7.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 9.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8636 10.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2084 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 4.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 2.7479 0.0000 C 0 0 0 0 0 0 0 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 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
5 4 1 1
5 6 1 0
6 7 1 0
8 7 1 1
8 9 1 0
9 10 1 0
10 11 1 1
10 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
15 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
21 26 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 1
30 32 1 0
33 32 1 6
33 34 1 0
33 5 1 0
34 8 1 0
26 13 1 0
M END
> <DATASOURCE_REGID> (52)
UALIB-714
> <SMILES_RDKIT_2019.09.2> (52)
COCOC1=CC(OCOC)=C2C(=O)O[C@@H](C)C[C@H]3O[C@@H](CC[C@@H]3OCOC)C[C@@H](O)CC2=C1
> <INCHI_1.05_RDKIT_2019.09.2> (52)
InChI=1S/C24H36O10/c1-15-7-21-20(31-13-28-3)6-5-18(34-21)10-17(25)8-16-9-19(30-12-27-2)11-22(32-14-29-4)23(16)24(26)33-15/h9,11,15,17-18,20-21,25H,5-8,10,12-14H2,1-4H3/t15-,17-,18-,20-,21+/m0/s1
> <SUBSTANCE_SYNONYM> (52)
3-Hydroxy-7,9,16-tris-methoxymethoxy-13-methyl-12,19-dioxa-tricyclo[13.3.1.0 (5,10)]nonadeca-5,7,9-trien-11-one
> <SUBSTANCE_COMMENT> (52)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (52)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
3.2595 -4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8107 -2.6594 0.0000 C 0 0 0 0 0 0 0 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 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
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8107 2.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2595 4.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 2.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 2.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2786 1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 3.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6669 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6062 -0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9944 -1.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 -2.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 -2.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
6 7 1 1
7 8 1 0
8 9 1 0
9 10 1 1
6 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
23 25 1 0
25 2 1 0
9 4 1 0
22 15 1 0
M END
> <DATASOURCE_REGID> (53)
UALIB-715
> <SMILES_RDKIT_2019.09.2> (53)
C[C@H]1C[C@H]2O[C@@H](CC[C@@H]2O)CC(=O)CC2=CC(O)=CC(O)=C2C(=O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (53)
InChI=1S/C18H22O7/c1-9-4-16-14(21)3-2-13(25-16)7-11(19)5-10-6-12(20)8-15(22)17(10)18(23)24-9/h6,8-9,13-14,16,20-22H,2-5,7H2,1H3/t9-,13-,14-,16+/m0/s1
> <SUBSTANCE_SYNONYM> (53)
ent-Pochonin J
> <SUBSTANCE_COMMENT> (53)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (53)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
0.3170 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
1 5 1 0
5 6 1 1
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
11 1 1 0
7 5 1 0
M END
> <DATASOURCE_REGID> (54)
UALIB-716
> <SMILES_RDKIT_2019.09.2> (54)
C=CC[C@H]1C(C)(C)CCC[C@]12CO2
> <INCHI_1.05_RDKIT_2019.09.2> (54)
InChI=1S/C12H20O/c1-4-6-10-11(2,3)7-5-8-12(10)9-13-12/h4,10H,1,5-9H2,2-3H3/t10-,12-/m0/s1
> <SUBSTANCE_SYNONYM> (54)
Epoxide
> <SUBSTANCE_COMMENT> (54)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (54)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.8121 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
2.1595 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 3.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1972 4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 3.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 5.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 8.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4953 6.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 2 0
1 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
21 22 1 0
22 23 2 0
21 24 1 0
24 25 1 0
24 26 1 0
11 1 1 0
23 14 1 0
M END
> <DATASOURCE_REGID> (55)
UALIB-717
> <SMILES_RDKIT_2019.09.2> (55)
C=CC[C@H]1CC(C)(C)CC[C@]1(O)CC1=C(OC)C(OC)=C(C(C)C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (55)
InChI=1S/C23H36O3/c1-8-9-18-15-22(4,5)12-13-23(18,24)14-17-10-11-19(16(2)3)21(26-7)20(17)25-6/h8,10-11,16,18,24H,1,9,12-15H2,2-7H3/t18-,23-/m0/s1
> <SUBSTANCE_SYNONYM> (55)
Tertiary alcohol
> <SUBSTANCE_COMMENT> (55)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (55)
https://ir.ua.edu/handle/123456789/1063
$$$$
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
-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 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
0.0000 -5.1073 0.0000 O 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
1.2135 -2.7256 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
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -2.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2253 -1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7171 -1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 -4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -4.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 -5.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 -5.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 -6.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 -8.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 -7.0939 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
-2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 2.7762 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 1 1
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 6
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
14 15 1 0
13 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 1 0
7 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
7 1 1 0
18 9 1 0
27 1 1 0
M END
> <DATASOURCE_REGID> (56)
UALIB-718
> <SMILES_RDKIT_2019.09.2> (56)
COC1=C(C[C@@]23CCC(C)(C)C[C@@H]2CC(OC)O3)C=CC(C(C)C)=C1OC
> <INCHI_1.05_RDKIT_2019.09.2> (56)
InChI=1S/C23H36O4/c1-15(2)18-9-8-16(20(25-6)21(18)26-7)13-23-11-10-22(3,4)14-17(23)12-19(24-5)27-23/h8-9,15,17,19H,10-14H2,1-7H3/t17-,19?,23-/m0/s1
> <SUBSTANCE_SYNONYM> (56)
Ketal
> <SUBSTANCE_COMMENT> (56)
Martinez, D.S. Syntheses of C-glycoside natural products via oxocarbenium cationic intermediates. Ph.D. Thesis, The University of Alabama, 2011.
> <SUBSTANCE_URL> (56)
https://ir.ua.edu/handle/123456789/1063
$$$$
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