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RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 O 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
1.7849 5.4933 0.0000 O 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
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 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
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4905 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9615 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0709 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8209 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8209 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3209 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0709 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8209 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
8 9 1 0
9 10 1 6
10 11 2 0
9 12 1 0
12 13 1 6
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
24 23 1 6
24 25 1 0
25 26 1 0
26 27 1 1
27 28 2 0
26 29 1 0
29 30 1 1
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 1
11 7 1 0
28 24 1 0
16 7 1 0
33 24 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-1033
> <SMILES_RDKIT_2019.09.2> (1)
COC(=O)CC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.COC(=O)CC[C@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/2C13H18O4/c2*1-8-10-4-6-13(17-10,9(2)12(8)15)7-5-11(14)16-3/h2*4,6,8-10H,5,7H2,1-3H3/t2*8-,9-,10+,13+/m10/s1
> <SUBSTANCE_SYNONYM> (1)
(±)-1S,2S,4R,5S-2,4-Dimethyl-1-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (1)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 46 0 0 0 0 0 0 0 0999 V2000
2.6443 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 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
-0.6860 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.1933 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9433 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8699 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3699 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3699 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8334 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8298 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2933 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8699 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1199 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8699 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
15.1690 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5709 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6199 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3209 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9190 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3699 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
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 1 0
5 10 1 0
10 11 2 0
5 12 1 0
12 13 1 6
12 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
24 23 1 1
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 6
28 29 1 0
29 30 1 0
30 31 1 0
27 32 1 0
32 33 2 0
27 34 1 0
34 35 1 1
34 36 1 0
36 37 1 1
37 38 1 0
38 39 1 0
38 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
41 44 1 0
14 2 1 0
36 24 1 0
3 11 1 6
25 33 1 1
M END
> <DATASOURCE_REGID> (2)
UALIB-1034
> <SMILES_RDKIT_2019.09.2> (2)
C[C@@H]1[C@@H]2C=C[C@@](CCCO)(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]2(CCCO)C=C[C@H]1O2
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/2C18H34O3Si/c2*1-13-15-9-11-18(20-15,10-8-12-19)14(2)16(13)21-22(6,7)17(3,4)5/h2*9,11,13-16,19H,8,10,12H2,1-7H3/t2*13-,14-,15+,16-,18-/m10/s1
> <SUBSTANCE_SYNONYM> (2)
(±)-1R,2R,3R,4R,5S-3-tert-Butyldimethylsiloxy-2,4-dimethyl-1-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (2)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
46 48 0 0 0 0 0 0 0 0999 V2000
2.6443 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 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
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -5.9843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.1933 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9433 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 12.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 11.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 11.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 9.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 7.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 6.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 4.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 3.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 3.9955 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 9.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 10.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 10.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 10.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 8.7662 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.1933 9.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 8.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 6.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9433 8.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 6.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
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 0
9 10 1 0
5 11 1 0
11 12 2 0
5 13 1 0
13 14 1 6
13 15 1 0
15 16 1 6
16 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
25 24 1 1
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 6
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
28 34 1 0
34 35 2 0
28 36 1 0
36 37 1 1
36 38 1 0
38 39 1 1
39 40 1 0
40 41 1 0
40 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
15 2 1 0
38 25 1 0
3 12 1 6
26 35 1 1
M END
> <DATASOURCE_REGID> (3)
UALIB-1035
> <SMILES_RDKIT_2019.09.2> (3)
C[C@@H]1[C@@H]2C=C[C@@](CC/C=C\I)(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]2(CC/C=C\I)C=C[C@H]1O2
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/2C19H33IO2Si/c2*1-14-16-10-12-19(21-16,11-8-9-13-20)15(2)17(14)22-23(6,7)18(3,4)5/h2*9-10,12-17H,8,11H2,1-7H3/b2*13-9-/t2*14-,15-,16+,17-,19-/m10/s1
> <SUBSTANCE_SYNONYM> (3)
(±)-1R,2R,3R,4R,5S-3-tert-Butyldimethylsiloxy-2,4-dimethyl-1-(4-iodobut-3Z-enyl)-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (3)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 48 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
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
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
2.2294 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 -0.5962 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 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -4.9979 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.7470 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -6.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0588 -6.1532 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
1.4266 -4.0708 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
7.8088 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3453 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5588 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3088 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3088 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8088 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7883 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9030 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1001 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5267 -3.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8386 -4.9979 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
14.3058 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3714 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1505 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6832 -6.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6177 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4623 -7.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9854 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 -5.5380 0.0000 C 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 1
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 1 6
10 12 1 0
12 13 1 6
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
12 21 1 0
21 22 1 6
23 24 1 6
25 24 1 1
25 26 1 0
26 27 1 0
27 28 1 6
28 29 1 0
29 30 1 0
30 31 2 0
27 32 1 0
32 33 1 1
32 34 1 0
34 35 1 1
35 36 1 0
36 37 1 0
36 38 1 0
36 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
34 43 1 0
43 44 1 1
5 1 1 0
27 23 1 0
9 1 1 0
31 23 1 0
21 3 1 0
43 25 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-1036
> <SMILES_RDKIT_2019.09.2> (4)
C[C@@H]1[C@@H]2C[C@H]3C=CCC[C@]3(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]23CCC=C[C@H]2C[C@H]1O3
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/2C19H34O2Si/c2*1-13-16-12-15-10-8-9-11-19(15,20-16)14(2)17(13)21-22(6,7)18(3,4)5/h2*8,10,13-17H,9,11-12H2,1-7H3/t2*13-,14-,15-,16+,17-,19+/m10/s1
> <SUBSTANCE_SYNONYM> (4)
(±)-1R,6S,8S,9R,10R,11R-10-tert-Butyldimethylsiloxy-9,11-dimethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene
> <SUBSTANCE_COMMENT> (4)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7113 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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8 9 1 0
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12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
10 20 1 0
20 7 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1037
> <SMILES_RDKIT_2019.09.2> (5)
COC(=O)CCC1=CC=C(CO[Si](C)(C)C(C)(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C15H26O4Si/c1-15(2,3)20(5,6)18-11-13-8-7-12(19-13)9-10-14(16)17-4/h7-8H,9-11H2,1-6H3
> <SUBSTANCE_SYNONYM> (5)
2-tert-Butyldimethylsiloxymethyl-5-(3-oxo-3-methoxypropyl)-furan
> <SUBSTANCE_COMMENT> (5)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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6.0307 -7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.1443 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4610 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 6
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
12 22 1 0
12 23 1 0
23 24 2 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
31 30 1 1
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 1
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
42 45 1 0
36 46 1 0
36 47 1 0
47 48 2 0
22 7 1 0
46 31 1 0
24 7 1 0
48 31 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-1038
> <SMILES_RDKIT_2019.09.2> (6)
COC(=O)CC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.COC(=O)CC[C@]12C=C[C@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/2C18H30O5Si/c2*1-16(2,3)24(5,6)22-13-18-10-9-17(23-18,11-14(19)12-18)8-7-15(20)21-4/h2*9-10H,7-8,11-13H2,1-6H3/t2*17-,18+/m10/s1
> <SUBSTANCE_SYNONYM> (6)
(±)-1-tert-Butyldimethylsiloxymethyl-5-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (6)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 46 0 0 0 0 0 0 0 0999 V2000
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-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1443 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8975 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3975 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 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 1 1
12 14 1 0
14 15 1 0
15 16 1 6
16 17 1 0
17 18 1 0
18 19 1 0
15 20 1 0
15 21 1 0
21 22 2 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
32 31 1 1
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 1 0
37 38 1 1
38 39 1 0
39 40 1 0
40 41 1 0
37 42 1 0
37 43 1 0
43 44 2 0
20 10 1 0
42 32 1 0
22 10 1 0
44 32 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1039
> <SMILES_RDKIT_2019.09.2> (7)
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CCCO)(C[C@@H](O)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CCCO)(C[C@H](O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/2C17H32O4Si/c2*1-15(2,3)22(4,5)20-13-17-9-8-16(21-17,7-6-10-18)11-14(19)12-17/h2*8-9,14,18-19H,6-7,10-13H2,1-5H3/t2*14-,16+,17-/m10/s1
> <SUBSTANCE_SYNONYM> (7)
(±)-1R,3S,5S-1-tert-Butyldimethylsiloxymethyl-5-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
> <SUBSTANCE_COMMENT> (7)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.6111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6074 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0709 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.8975 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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20.8975 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3975 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1475 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6475 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3975 -2.6836 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
2 4 1 0
2 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 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
17 18 1 0
14 19 1 0
14 20 1 0
20 21 2 0
12 22 1 1
22 23 1 0
23 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
32 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
36 39 1 0
39 40 1 0
41 40 1 1
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 1
46 47 1 0
47 48 1 0
48 49 1 0
45 50 1 0
45 51 1 0
51 52 2 0
43 53 1 6
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
19 10 1 0
31 26 1 0
50 41 1 0
62 57 1 0
21 10 1 0
52 41 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1040
> <SMILES_RDKIT_2019.09.2> (8)
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CCCO)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CCCO)(C[C@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/2C25H40O5Si/c2*1-23(2,3)31(4,5)29-19-25-14-13-24(30-25,12-9-15-26)16-22(17-25)28-20-27-18-21-10-7-6-8-11-21/h2*6-8,10-11,13-14,22,26H,9,12,15-20H2,1-5H3/t2*22-,24+,25-/m10/s1
> <SUBSTANCE_SYNONYM> (8)
(±)-1R,3S,5S-3-Benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (8)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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14.1115 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6443 5.9843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
16.0735 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7653 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7653 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9419 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1919 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1919 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6919 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1919 -1.3846 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
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
14 20 1 0
14 21 1 0
21 22 2 0
12 23 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
33 34 1 0
34 35 1 0
34 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
37 40 1 0
40 41 1 0
42 41 1 1
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 1
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
46 52 1 0
46 53 1 0
53 54 2 0
44 55 1 6
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
20 10 1 0
32 27 1 0
52 42 1 0
64 59 1 0
22 10 1 0
54 42 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1041
> <SMILES_RDKIT_2019.09.2> (9)
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CC/C=C\I)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CC/C=C\I)(C[C@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/2C26H39IO4Si/c2*1-24(2,3)32(4,5)30-20-26-15-14-25(31-26,13-9-10-16-27)17-23(18-26)29-21-28-19-22-11-7-6-8-12-22/h2*6-8,10-12,14-16,23H,9,13,17-21H2,1-5H3/b2*16-10-/t2*23-,25+,26-/m10/s1
> <SUBSTANCE_SYNONYM> (9)
(±)-1R,3S,5S-3-Benzyloxymethoxy-tert-butyldimethylsiloxymethyl-5-(4-iodobut-3Z-enyl)-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (9)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
62 68 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -5.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -5.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 -7.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 -7.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7038 -9.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1304 -9.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 -8.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9332 -7.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5067 -6.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 9.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 6.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 5.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 8.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 9.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 9.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 8.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 7.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 5.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 5.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7038 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1304 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 4.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9332 5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5067 6.1052 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 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 0
16 15 1 6
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
16 21 1 0
14 22 1 6
22 23 1 0
23 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
32 33 1 6
33 34 1 0
34 35 1 6
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
40 43 1 0
34 44 1 0
44 45 1 0
45 46 1 0
47 46 1 1
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
47 52 1 0
45 53 1 1
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
16 1 1 0
31 26 1 0
47 32 1 0
62 57 1 0
20 1 1 0
51 32 1 0
21 3 1 0
52 34 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1042
> <SMILES_RDKIT_2019.09.2> (10)
CC(C)(C)[Si](C)(C)OC[C@@]12C[C@@H](OCOCC3=CC=CC=C3)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](OCOCC3=CC=CC=C3)C[C@@]3(CCC=C[C@H]3C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/2C26H40O4Si/c2*1-24(2,3)31(4,5)29-19-25-15-22-13-9-10-14-26(22,30-25)17-23(16-25)28-20-27-18-21-11-7-6-8-12-21/h2*6-9,11-13,22-23H,10,14-20H2,1-5H3/t2*22-,23-,25+,26+/m10/s1
> <SUBSTANCE_SYNONYM> (10)
(±)-1S,6S,8S,10S-10-Benzyloxymethoxy-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene
> <SUBSTANCE_COMMENT> (10)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 48 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0878 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2025 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6291 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8907 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9276 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 6
14 16 1 0
17 16 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
17 22 1 0
23 24 1 6
24 25 1 0
25 26 1 6
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
25 35 1 0
35 36 1 0
36 37 1 1
36 38 1 0
39 38 1 1
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
39 44 1 0
17 1 1 0
39 23 1 0
21 1 1 0
43 23 1 0
22 3 1 0
44 25 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1043
> <SMILES_RDKIT_2019.09.2> (11)
CC(C)(C)[Si](C)(C)OC[C@@]12C[C@@H](O)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)C[C@@]3(CCC=C[C@H]3C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/2C18H32O3Si/c2*1-16(2,3)22(4,5)20-13-17-10-14-8-6-7-9-18(14,21-17)12-15(19)11-17/h2*6,8,14-15,19H,7,9-13H2,1-5H3/t2*14-,15-,17+,18+/m10/s1
> <SUBSTANCE_SYNONYM> (11)
(±)-1S,6S,8S,10S-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-ol
> <SUBSTANCE_COMMENT> (11)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 48 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0878 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2025 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6291 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8907 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9276 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
17 16 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
17 22 1 0
23 24 1 6
24 25 1 0
25 26 1 6
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
25 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
39 38 1 1
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
39 44 1 0
17 1 1 0
39 23 1 0
21 1 1 0
43 23 1 0
22 3 1 0
44 25 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1044
> <SMILES_RDKIT_2019.09.2> (12)
CC(C)(C)[Si](C)(C)OC[C@@]12CC(=O)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12CC(=O)C[C@@]3(CCC=C[C@H]3C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/2C18H30O3Si/c2*1-16(2,3)22(4,5)20-13-17-10-14-8-6-7-9-18(14,21-17)12-15(19)11-17/h2*6,8,14H,7,9-13H2,1-5H3/t2*14-,17+,18+/m10/s1
> <SUBSTANCE_SYNONYM> (12)
(±)-1S,6S,8S,10S-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (12)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
50 54 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4181 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6316 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6316 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1201 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5467 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8082 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9229 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3495 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4642 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8452 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 1
17 18 1 0
18 19 2 0
16 20 1 0
20 21 1 1
21 22 1 0
22 23 1 0
23 24 2 0
20 25 1 0
26 27 1 6
27 28 1 0
28 29 1 6
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
34 37 1 0
28 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 6
42 43 1 0
43 44 2 0
41 45 1 0
45 46 1 6
46 47 1 0
47 48 1 0
48 49 2 0
45 50 1 0
20 1 1 0
45 26 1 0
24 1 1 0
49 26 1 0
25 3 1 0
50 28 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1045
> <SMILES_RDKIT_2019.09.2> (13)
C=CC[C@@H]1C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@@]13O2.C=CC[C@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/2C21H34O3Si/c2*1-7-10-17-18(22)14-20(15-23-25(5,6)19(2,3)4)13-16-11-8-9-12-21(16,17)24-20/h2*7-8,11,16-17H,1,9-10,12-15H2,2-6H3/t2*16-,17+,20+,21-/m10/s1
> <SUBSTANCE_SYNONYM> (13)
(±)-1S,6S,8S,11R-8-tert-Butyldimethylsiloxymethyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (13)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
50 54 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4181 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6316 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6316 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1201 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5467 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8082 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9229 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3495 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4642 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8452 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 2 0
16 20 1 0
20 21 1 1
21 22 1 0
22 23 1 0
23 24 2 0
20 25 1 0
26 27 1 6
27 28 1 0
28 29 1 6
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
34 37 1 0
28 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 1
42 43 1 0
43 44 2 0
41 45 1 0
45 46 1 6
46 47 1 0
47 48 1 0
48 49 2 0
45 50 1 0
20 1 1 0
45 26 1 0
24 1 1 0
49 26 1 0
25 3 1 0
50 28 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1046
> <SMILES_RDKIT_2019.09.2> (14)
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2.C=CC[C@H]1C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@]31O2
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/2C21H34O3Si/c2*1-7-10-17-18(22)14-20(15-23-25(5,6)19(2,3)4)13-16-11-8-9-12-21(16,17)24-20/h2*7-8,11,16-17H,1,9-10,12-15H2,2-6H3/t2*16-,17-,20+,21-/m10/s1
> <SUBSTANCE_SYNONYM> (14)
(±)-1R,6S,8S,11S-8-tert-Butyldimethylsiloxymethyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (14)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
74 80 0 0 0 0 0 0 0 0999 V2000
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-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2833 -4.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 -4.4495 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.8348 -5.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2815 -4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 -2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6608 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8428 -2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2336 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4423 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2603 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 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
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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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-0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 9.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 6.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 5.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 8.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 9.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 8.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 8.2068 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.8348 6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 9.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2815 8.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 9.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 10.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6608 11.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8428 10.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2336 10.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4423 12.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2603 13.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 12.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 11.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 11.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 12.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 9.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
14 20 1 1
20 21 3 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
14 28 1 0
28 29 1 6
29 30 1 0
30 31 2 0
28 32 1 0
32 33 1 1
33 34 1 0
34 35 1 0
35 36 2 0
32 37 1 0
38 39 1 6
39 40 1 0
40 41 1 6
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
40 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
53 56 1 0
51 57 1 6
57 58 3 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
51 65 1 0
65 66 1 1
66 67 1 0
67 68 2 0
65 69 1 0
69 70 1 6
70 71 1 0
71 72 1 0
72 73 2 0
69 74 1 0
32 1 1 0
69 38 1 0
36 1 1 0
73 38 1 0
37 3 1 0
74 40 1 0
27 22 1 0
64 59 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1047
> <SMILES_RDKIT_2019.09.2> (15)
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2.C=CC[C@H]1[C@@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@]31O2
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/2C32H48O3Si2/c2*1-10-16-28-31(35-36(5,6)7,22-20-26-17-12-11-13-18-26)24-30(25-33-37(8,9)29(2,3)4)23-27-19-14-15-21-32(27,28)34-30/h2*10-14,17-19,27-28H,1,15-16,21,23-25H2,2-9H3/t2*27-,28-,30+,31-,32-/m10/s1
> <SUBSTANCE_SYNONYM> (15)
(±)-1R,6S,8S,10R,11S-8-tert-Butyldimethylsiloxymethyl-10-phenylethynyl-11-(2-propenyl)-10-trimethylsiloxy-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene
> <SUBSTANCE_COMMENT> (15)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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7.0576 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0576 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5576 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5576 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2303 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3451 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8086 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8049 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
12.9196 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6902 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8012 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8368 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5868 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8368 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5868 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8368 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3368 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5868 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3368 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9142 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6066 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6066 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1066 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0701 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
14 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
20 28 1 0
28 29 1 1
28 30 1 0
31 30 1 6
31 32 1 0
32 33 1 1
33 34 1 0
34 35 1 0
35 36 2 0
32 37 1 0
38 39 1 6
39 40 1 0
40 41 1 6
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
40 50 1 0
50 51 1 0
51 52 1 1
52 53 1 0
53 54 1 0
53 55 1 0
53 56 1 0
51 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
57 65 1 0
65 66 1 6
65 67 1 0
68 67 1 1
68 69 1 0
69 70 1 6
70 71 1 0
71 72 1 0
72 73 2 0
69 74 1 0
32 1 1 0
69 38 1 0
36 1 1 0
73 38 1 0
37 3 1 0
74 40 1 0
31 14 1 0
68 51 1 0
27 22 1 0
64 59 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1048
> <SMILES_RDKIT_2019.09.2> (16)
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO[Si](C)(C)C(C)(C)C)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/2C32H50O3Si2/c2*1-24-19-28-31-18-14-13-17-26(31)21-30(34-31,23-33-37(8,9)29(2,3)4)22-32(28,35-36(5,6)7)27(24)20-25-15-11-10-12-16-25/h2*10-13,15-17,20,24,26,28H,14,18-19,21-23H2,1-9H3/b2*27-20-/t2*24-,26-,28+,30+,31-,32+/m10/s1
> <SUBSTANCE_SYNONYM> (16)
(±)-1R,6S,8S,10R,12R,14S-8-tert-Butyldimethylsiloxymethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene
> <SUBSTANCE_COMMENT> (16)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
3.0630 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7302 -4.6856 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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11.6206 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3911 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0378 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6151 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7341 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7711 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
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3 4 1 1
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 6
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
7 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
13 21 1 0
21 22 1 1
21 23 1 0
24 23 1 6
24 25 1 0
25 26 1 1
26 27 1 0
27 28 1 0
28 29 2 0
25 30 1 0
31 32 1 6
32 33 1 0
33 34 1 6
34 35 1 0
33 36 1 0
36 37 1 0
37 38 1 1
38 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
37 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
43 51 1 0
51 52 1 6
51 53 1 0
54 53 1 1
54 55 1 0
55 56 1 6
56 57 1 0
57 58 1 0
58 59 2 0
55 60 1 0
25 1 1 0
55 31 1 0
29 1 1 0
59 31 1 0
30 3 1 0
60 33 1 0
24 7 1 0
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20 15 1 0
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M END
> <DATASOURCE_REGID> (17)
UALIB-1049
> <SMILES_RDKIT_2019.09.2> (17)
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CO)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/2C26H36O3Si/c2*1-19-14-23-25-13-9-8-12-21(25)16-24(18-27,28-25)17-26(23,29-30(2,3)4)22(19)15-20-10-6-5-7-11-20/h2*5-8,10-12,15,19,21,23,27H,9,13-14,16-18H2,1-4H3/b2*22-15-/t2*19-,21-,23+,24+,25-,26+/m10/s1
> <SUBSTANCE_SYNONYM> (17)
(±)-1R,6S,8S,10R,12R,14S-8-Hydroxymethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene
> <SUBSTANCE_COMMENT> (17)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2990 -5.8573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
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1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
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9.3076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0
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7 8 1 6
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9 10 1 0
9 11 1 0
9 12 1 0
7 13 1 0
13 14 2 0
14 15 1 0
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16 17 1 0
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18 19 1 0
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21 23 1 0
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25 26 1 1
26 27 1 0
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25 30 1 0
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32 33 1 0
33 34 1 6
34 35 1 0
33 36 1 0
36 37 1 0
37 38 1 1
38 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
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44 45 1 0
45 46 2 0
46 47 1 0
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55 56 1 6
56 57 1 0
57 58 1 0
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55 60 1 0
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59 31 1 0
30 3 1 0
60 33 1 0
24 7 1 0
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20 15 1 0
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M END
> <DATASOURCE_REGID> (18)
UALIB-1050
> <SMILES_RDKIT_2019.09.2> (18)
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CI)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CI)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/2C26H35IO2Si/c2*1-19-14-23-25-13-9-8-12-21(25)16-24(18-27,28-25)17-26(23,29-30(2,3)4)22(19)15-20-10-6-5-7-11-20/h2*5-8,10-12,15,19,21,23H,9,13-14,16-18H2,1-4H3/b2*22-15-/t2*19-,21-,23+,24+,25-,26+/m10/s1
> <SUBSTANCE_SYNONYM> (18)
(±)-1R,6S,8S,10R,12R,14S-8-Iodomethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene
> <SUBSTANCE_COMMENT> (18)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
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7.2083 -7.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0739 -8.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3004 -9.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6615 -8.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7959 -7.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5694 -6.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4039 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7553 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1068 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2795 -4.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4406 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5053 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5053 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0053 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0053 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5095 -1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -5.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8025 -6.1236 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
8.1116 -7.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4935 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2616 -6.4719 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 1 1
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
18 17 1 1
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
13 25 1 6
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
30 31 1 1
31 32 1 0
32 33 1 6
32 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
34 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
47 46 1 6
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 6
42 54 1 1
54 55 1 0
55 56 1 0
55 57 1 0
55 58 1 0
13 1 1 0
23 18 1 0
42 30 1 0
52 47 1 0
23 1 1 0
52 30 1 0
12 7 1 0
41 36 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1051
> <SMILES_RDKIT_2019.09.2> (19)
C=C1C[C@@H]2C=CCC[C@@]2(O)[C@H]2C[C@H](C)/C(=C/C3=CC=CC=C3)[C@]2(O[Si](C)(C)C)C1.C=C1C[C@H]2C=CCC[C@]2(O)[C@@H]2C[C@@H](C)/C(=C/C3=CC=CC=C3)[C@@]2(O[Si](C)(C)C)C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/2C26H36O2Si/c2*1-19-15-22-13-9-10-14-25(22,27)24-16-20(2)23(17-21-11-7-6-8-12-21)26(24,18-19)28-29(3,4)5/h2*6-9,11-13,17,20,22,24,27H,1,10,14-16,18H2,2-5H3/b2*23-17-/t2*20-,22-,24+,25-,26+/m10/s1
> <SUBSTANCE_SYNONYM> (19)
(±)-1R,2S,4R,6R,10S-8-Methenyl-4-methyl-5-(Z-phenylmethenyl)-6-trimethysiloxytricyclo[8.4.0.0<2,6>]tetradec-11-en-1-ol
> <SUBSTANCE_COMMENT> (19)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10 9 1 6
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 6
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
15 25 1 0
15 26 1 0
26 27 2 0
25 10 1 0
27 10 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-1052
> <SMILES_RDKIT_2019.09.2> (20)
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/t20-,21+
> <SUBSTANCE_SYNONYM> (20)
1,5-bis(tert-Butyldimethylsiloxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (20)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
11 17 1 0
11 18 1 0
18 19 2 0
17 6 1 0
19 6 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1053
> <SMILES_RDKIT_2019.09.2> (21)
CC(=O)OC[C@@]12C=C[C@@](COC(C)=O)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C13H16O6/c1-9(14)17-7-12-3-4-13(19-12,6-11(16)5-12)8-18-10(2)15/h3-4H,5-8H2,1-2H3/t12-,13+
> <SUBSTANCE_SYNONYM> (21)
1,5-bis(acetoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (21)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
11 14 1 0
11 15 1 0
15 16 2 0
14 6 1 0
16 6 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1054
> <SMILES_RDKIT_2019.09.2> (22)
CC(=O)OC[C@@]12C=C[C@@](CO)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C11H14O5/c1-8(13)15-7-11-3-2-10(6-12,16-11)4-9(14)5-11/h2-3,12H,4-7H2,1H3/t10-,11+/m0/s1
> <SUBSTANCE_SYNONYM> (22)
(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (22)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
11 21 1 0
11 22 1 0
22 23 2 0
21 6 1 0
23 6 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-1055
> <SMILES_RDKIT_2019.09.2> (23)
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C17H28O5Si/c1-13(18)20-11-16-7-8-17(22-16,10-14(19)9-16)12-21-23(5,6)15(2,3)4/h7-8H,9-12H2,1-6H3/t16-,17+/m1/s1
> <SUBSTANCE_SYNONYM> (23)
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (23)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
11 21 1 0
11 22 1 0
22 23 2 0
21 6 1 0
23 6 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-1056
> <SMILES_RDKIT_2019.09.2> (24)
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C17H30O5Si/c1-13(18)20-11-16-7-8-17(22-16,10-14(19)9-16)12-21-23(5,6)15(2,3)4/h7-8,14,19H,9-12H2,1-6H3/t14-,16+,17-/m0/s1
> <SUBSTANCE_SYNONYM> (24)
(-)-1R,3S,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
> <SUBSTANCE_COMMENT> (24)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
-0.6860 -6.2961 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
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
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
10 20 1 0
10 21 1 0
21 22 2 0
8 23 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
20 6 1 0
32 27 1 0
22 6 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-1057
> <SMILES_RDKIT_2019.09.2> (25)
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C25H38O6Si/c1-20(26)28-17-24-12-13-25(31-24,18-30-32(5,6)23(2,3)4)15-22(14-24)29-19-27-16-21-10-8-7-9-11-21/h7-13,22H,14-19H2,1-6H3/t22-,24+,25-/m0/s1
> <SUBSTANCE_SYNONYM> (25)
(-)-1R,3S,5S-5-Acetoxymethyl-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (25)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -1.3846 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
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
15 16 1 0
14 17 1 0
14 18 1 0
18 19 2 0
12 20 1 6
20 21 1 0
21 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
17 10 1 0
29 24 1 0
19 10 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-1058
> <SMILES_RDKIT_2019.09.2> (26)
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CO)(C[C@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C23H36O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(16-24,28-23)13-20(14-23)26-18-25-15-19-9-7-6-8-10-19/h6-12,20,24H,13-18H2,1-5H3/t20-,22+,23-/m0/s1
> <SUBSTANCE_SYNONYM> (26)
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (26)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
4.3038 -3.3237 0.0000 O 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
1.5000 -2.5981 0.0000 P 0 0 0 0 0 0 0 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
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0046 -7.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 -4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4627 -4.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4664 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0029 -2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
4 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
2 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
24 29 1 6
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
10 5 1 0
16 11 1 0
22 17 1 0
27 23 1 0
34 29 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-1059
> <SMILES_RDKIT_2019.09.2> (27)
O=C(C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C(=O)OC[C@H]1C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C29H24NO3P/c31-28(30-27(21-33-29(30)32)23-13-5-1-6-14-23)22-34(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27H,21H2/t27-/m0/s1
> <SUBSTANCE_SYNONYM> (27)
(-)-Carbo(4R-phenyl-1,3-oxazolidin-2-on-3-yl)methylenetriphenylphosphorane
> <SUBSTANCE_COMMENT> (27)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
43 47 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 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
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 8.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 8.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 3.5413 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
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -1.3846 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
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 1
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
21 26 1 6
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
14 32 1 0
32 33 2 0
12 34 1 6
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
15 10 1 0
24 20 1 0
31 26 1 0
43 38 1 0
33 10 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-1060
> <SMILES_RDKIT_2019.09.2> (28)
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](/C=C/C(=O)N3C(=O)OC[C@H]3C3=CC=CC=C3)(C[C@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C34H43NO7Si/c1-32(2,3)43(4,5)41-24-34-19-18-33(42-34,20-28(21-34)40-25-38-22-26-12-8-6-9-13-26)17-16-30(36)35-29(23-39-31(35)37)27-14-10-7-11-15-27/h6-19,28-29H,20-25H2,1-5H3/b17-16+/t28-,29-,33+,34-/m0/s1
> <SUBSTANCE_SYNONYM> (28)
(-)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)prop-1E-enyl]-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (28)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
44 48 0 0 0 0 0 0 0 0999 V2000
2.3250 -2.9520 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
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 -7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4278 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1778 -3.5413 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
7 12 1 1
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
2 18 1 0
18 19 1 1
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
22 32 1 0
22 33 1 0
33 34 2 0
20 35 1 1
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
10 6 1 0
17 12 1 0
32 18 1 0
44 39 1 0
34 18 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-1061
> <SMILES_RDKIT_2019.09.2> (29)
C[C@H](CC(=O)N1C(=O)OC[C@H]1C1=CC=CC=C1)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C35H47NO7Si/c1-26(19-31(37)36-30(23-40-32(36)38)28-15-11-8-12-16-28)35-18-17-34(43-35,24-42-44(5,6)33(2,3)4)20-29(21-35)41-25-39-22-27-13-9-7-10-14-27/h7-18,26,29-30H,19-25H2,1-6H3/t26-,29-,30+,34+,35-/m1/s1
> <SUBSTANCE_SYNONYM> (29)
(-)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[1R-methyl-3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)propanyl]-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (29)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 1
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
10 20 1 0
10 21 1 0
21 22 2 0
8 23 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
20 6 1 0
32 27 1 0
22 6 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-1062
> <SMILES_RDKIT_2019.09.2> (30)
C[C@H](CCO)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C26H42O5Si/c1-21(12-15-27)26-14-13-25(31-26,19-30-32(5,6)24(2,3)4)16-23(17-26)29-20-28-18-22-10-8-7-9-11-22/h7-11,13-14,21,23,27H,12,15-20H2,1-6H3/t21-,23-,25+,26-/m1/s1
> <SUBSTANCE_SYNONYM> (30)
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[1R-methyl-3-hydroxypropanyl]-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (30)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -3.5757 0.0000 I 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 8 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
11 21 1 0
11 22 1 0
22 23 2 0
9 24 1 1
24 25 1 0
25 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
21 7 1 0
33 28 1 0
23 7 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1063
> <SMILES_RDKIT_2019.09.2> (31)
C[C@H](C/C=C\I)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C27H41IO4Si/c1-22(11-10-16-28)27-15-14-26(32-27,20-31-33(5,6)25(2,3)4)17-24(18-27)30-21-29-19-23-12-8-7-9-13-23/h7-10,12-16,22,24H,11,17-21H2,1-6H3/b16-10-/t22-,24-,26+,27-/m1/s1
> <SUBSTANCE_SYNONYM> (31)
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[4-iodo-1R-methyl-but-3Z-enyl]-8-oxabicyclo[3.2.1]oct-6-ene
> <SUBSTANCE_COMMENT> (31)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -4.4462 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
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 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -1.9307 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
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
6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 7.7942 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
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 0
16 15 1 6
16 17 1 0
16 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 2 0
14 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
16 1 1 0
32 27 1 0
22 1 1 0
17 3 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-1064
> <SMILES_RDKIT_2019.09.2> (32)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H](OCOCC4=CC=CC=C4)C[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C27H42O4Si/c1-21-11-10-14-23-15-26(19-30-32(5,6)25(2,3)4)16-24(17-27(21,23)31-26)29-20-28-18-22-12-8-7-9-13-22/h7-10,12-14,21,23-24H,11,15-20H2,1-6H3/t21-,23-,24-,26+,27-/m1/s1
> <SUBSTANCE_SYNONYM> (32)
(-)-1R,2R,6S,8S,10R-10-Benzyloxymethoxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene
> <SUBSTANCE_COMMENT> (32)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -4.4462 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
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 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -1.9307 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 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 6
14 16 1 0
17 16 1 6
17 18 1 0
17 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 2 0
17 1 1 0
23 1 1 0
18 3 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-1065
> <SMILES_RDKIT_2019.09.2> (33)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C19H34O3Si/c1-14-8-7-9-15-10-18(11-16(20)12-19(14,15)22-18)13-21-23(5,6)17(2,3)4/h7,9,14-16,20H,8,10-13H2,1-6H3/t14-,15-,16-,18+,19-/m1/s1
> <SUBSTANCE_SYNONYM> (33)
(-)-1R,2R,6S,8S,10R-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-ol
> <SUBSTANCE_COMMENT> (33)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -4.4462 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
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 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -1.9307 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 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
17 16 1 6
17 18 1 0
17 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 2 0
17 1 1 0
23 1 1 0
18 3 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-1066
> <SMILES_RDKIT_2019.09.2> (34)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(=O)C[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C19H32O3Si/c1-14-8-7-9-15-10-18(11-16(20)12-19(14,15)22-18)13-21-23(5,6)17(2,3)4/h7,9,14-15H,8,10-13H2,1-6H3/t14-,15-,18+,19-/m1/s1
> <SUBSTANCE_SYNONYM> (34)
(-)-1R,2R,6S,8S-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (34)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
-0.3647 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -1.5527 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
-5.2500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 2.7990 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
-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 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
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
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -3.7700 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 1 6
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 1
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
14 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 2 0
14 1 1 0
30 1 1 0
25 3 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-1067
> <SMILES_RDKIT_2019.09.2> (35)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C25H46O3Si2/c1-19-13-12-14-20-15-24(18-26-29(8,9)22(2,3)4)16-21(17-25(19,20)28-24)27-30(10,11)23(5,6)7/h12,14,16,19-20H,13,15,17-18H2,1-11H3/t19-,20-,24+,25-/m1/s1
> <SUBSTANCE_SYNONYM> (35)
(-)-1R,2R,6S,8S-10-tert-butyldimethylsiloxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4,9-diene
> <SUBSTANCE_COMMENT> (35)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -4.4462 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
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
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
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -1.9307 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 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
14 23 2 0
24 23 1 6
24 25 1 0
24 26 1 0
26 27 1 1
26 28 1 0
28 29 1 0
29 30 2 0
24 1 1 0
30 1 1 0
25 3 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-1068
> <SMILES_RDKIT_2019.09.2> (36)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C25H46O3Si2/c1-19-13-12-14-20-15-24(18-26-29(8,9)22(2,3)4)16-21(17-25(19,20)28-24)27-30(10,11)23(5,6)7/h12,14,17,19-20H,13,15-16,18H2,1-11H3/t19-,20-,24+,25-/m1/s1
> <SUBSTANCE_SYNONYM> (36)
(-)-1R,2R,6S,8S-10-tert-butyldimethylsiloxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4,10-diene
> <SUBSTANCE_COMMENT> (36)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
24 26 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
16 18 1 0
18 19 1 1
18 20 1 0
20 21 1 1
20 22 1 0
22 23 1 0
23 24 2 0
18 1 1 0
24 1 1 0
19 3 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1069
> <SMILES_RDKIT_2019.09.2> (37)
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](I)[C@]21O3
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C19H31IO3Si/c1-13-8-7-9-14-10-18(12-22-24(5,6)17(2,3)4)11-15(21)16(20)19(13,14)23-18/h7,9,13-14,16H,8,10-12H2,1-6H3/t13-,14-,16-,18+,19-/m1/s1
> <SUBSTANCE_SYNONYM> (37)
(-)-1R,2R,6S,8S,11S-8-tert-butyldimethylsiloxymethyl-11-iodo-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (37)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
26 28 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 2 0
16 20 1 0
20 21 1 1
20 22 1 0
22 23 1 1
22 24 1 0
24 25 1 0
25 26 2 0
20 1 1 0
26 1 1 0
21 3 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1070
> <SMILES_RDKIT_2019.09.2> (38)
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CC[C@@H](C)[C@@]31O2
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C22H36O3Si/c1-8-10-18-19(23)14-21(15-24-26(6,7)20(3,4)5)13-17-12-9-11-16(2)22(17,18)25-21/h8-9,12,16-18H,1,10-11,13-15H2,2-7H3/t16-,17-,18-,21+,22-/m1/s1
> <SUBSTANCE_SYNONYM> (38)
(-)-1R,2R,6S,8S,11S-8-tert-butyldimethylsiloxymethyl-2-methyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one
> <SUBSTANCE_COMMENT> (38)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 1
16 17 1 0
15 18 1 0
15 19 1 0
19 20 2 0
18 10 1 0
20 10 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-1071
> <SMILES_RDKIT_2019.09.2> (39)
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CO)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C15H26O4Si/c1-13(2,3)20(4,5)18-11-15-7-6-14(10-16,19-15)8-12(17)9-15/h6-7,16H,8-11H2,1-5H3/t14-,15+/m1/s1
> <SUBSTANCE_SYNONYM> (39)
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (39)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (39)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10 9 1 1
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 1
16 17 1 0
17 18 1 0
18 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
15 27 1 0
15 28 1 0
28 29 2 0
27 10 1 0
29 10 1 0
26 21 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-1072
> <SMILES_RDKIT_2019.09.2> (40)
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](COCOCC3=CC=CC=C3)(CC(=O)C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C23H34O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(28-23,13-20(24)14-23)16-26-18-25-15-19-9-7-6-8-10-19/h6-12H,13-18H2,1-5H3/t22-,23+/m1/s1
> <SUBSTANCE_SYNONYM> (40)
(-)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (40)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (40)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
10 9 1 1
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 1
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
16 28 1 0
16 29 1 0
29 30 2 0
28 10 1 0
30 10 1 0
27 22 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-1073
> <SMILES_RDKIT_2019.09.2> (41)
C=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C24H34O5Si/c1-19-21(25)14-23(16-28-30(5,6)22(2,3)4)12-13-24(19,29-23)17-27-18-26-15-20-10-8-7-9-11-20/h7-13H,1,14-18H2,2-6H3/t23-,24-/m0/s1
> <SUBSTANCE_SYNONYM> (41)
(+)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-methenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (41)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (41)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
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1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 5 1 0
5 6 1 0
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5 8 1 0
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 6
15 16 1 0
16 17 2 0
14 18 1 0
18 19 1 1
19 20 1 0
20 21 1 0
21 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
18 30 1 0
18 31 1 0
31 32 2 0
30 10 1 0
32 10 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-1074
> <SMILES_RDKIT_2019.09.2> (42)
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C26H38O5Si/c1-7-11-22-23(27)16-25(18-30-32(5,6)24(2,3)4)14-15-26(22,31-25)19-29-20-28-17-21-12-9-8-10-13-21/h7-10,12-15,22H,1,11,16-20H2,2-6H3/t22-,25+,26+/m1/s1
> <SUBSTANCE_SYNONYM> (42)
(+)-1R,4S,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-(prop-2-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
> <SUBSTANCE_COMMENT> (42)
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001.
> <SUBSTANCE_URL> (42)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 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
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 2.5126 0.0000 I 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 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0