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RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
2.6491 0.9642 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
2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 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
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 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
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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12 21 1 0
21 22 2 0
22 23 1 0
23 2 1 0
22 7 1 0
20 15 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-1088
> <SMILES_RDKIT_2019.09.2> (1)
C=CC1=C2C(=O)OC(C)(C)OC2=CC(OCC2=CC=CC=C2)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C19H18O4/c1-4-14-10-15(21-12-13-8-6-5-7-9-13)11-16-17(14)18(20)23-19(2,3)22-16/h4-11H,1,12H2,2-3H3
> <SUBSTANCE_SYNONYM> (1)
7-(Benzyloxy)-2,2-dimethyl-5-ethylene-4H-1,3-benzodioxin-4-one
> <SUBSTANCE_COMMENT> (1)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
2.6491 0.9642 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
2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 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
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 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
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
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5 7 1 0
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8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
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21 22 1 0
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19 14 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-1089
> <SMILES_RDKIT_2019.09.2> (2)
CC1(C)OC(=O)C2=C(O)C=C(OCC3=CC=CC=C3)C=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C17H16O5/c1-17(2)21-14-9-12(8-13(18)15(14)16(19)22-17)20-10-11-6-4-3-5-7-11/h3-9,18H,10H2,1-2H3
> <SUBSTANCE_SYNONYM> (2)
7-(Benzyloxy)-2,2-dimethyl-5-hydroxy-4H-1,3-benzodioxin-4-one
> <SUBSTANCE_COMMENT> (2)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
2.6491 0.9642 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
2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 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
-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 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -2.7990 0.0000 O 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 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.0933 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
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 2 0
10 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
8 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
18 27 1 0
27 28 2 0
28 29 1 0
29 2 1 0
28 7 1 0
26 21 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-1090
> <SMILES_RDKIT_2019.09.2> (3)
CC1(C)OC(=O)C2=C(OS(=O)(=O)C(F)(F)F)C=C(OCC3=CC=CC=C3)C=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C18H15F3O7S/c1-17(2)26-13-8-12(25-10-11-6-4-3-5-7-11)9-14(15(13)16(22)27-17)28-29(23,24)18(19,20)21/h3-9H,10H2,1-2H3
> <SUBSTANCE_SYNONYM> (3)
8-(Benzyloxy)-2,2-dimethyl-5-[(trifluoromethyl)sulfonyl]-4H-1,3-benzodioxin-4-one
> <SUBSTANCE_COMMENT> (3)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -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
-2.3971 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 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
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
5 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
5 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
19 14 1 0
25 20 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-1091
> <SMILES_RDKIT_2019.09.2> (4)
C=CCC[C@H](O)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C22H30O2Si/c1-5-6-13-19(23)18-24-25(22(2,3)4,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h5,7-12,14-17,19,23H,1,6,13,18H2,2-4H3/t19-/m0/s1
> <SUBSTANCE_SYNONYM> (4)
(2R)-1-(tert-Butyldiphenylsilyloxy)-2-hydroxy-hex-1-ene
> <SUBSTANCE_COMMENT> (4)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
28 29 0 0 0 0 0 0 0 0999 V2000
-6.2942 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 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
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
12 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
18 13 1 0
24 19 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1092
> <SMILES_RDKIT_2019.09.2> (5)
C=CCC[C@@H](CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C24H34O3Si/c1-6-7-14-21(26-20-25-5)19-27-28(24(2,3)4,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h6,8-13,15-18,21H,1,7,14,19-20H2,2-5H3/t21-/m0/s1
> <SUBSTANCE_SYNONYM> (5)
(2S)-1-(tert-Butyl-diphenyl-silanyloxy)-hex-5-en-2-ol
> <SUBSTANCE_COMMENT> (5)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
36 38 0 0 0 0 0 0 0 0999 V2000
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4918 -7.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 -9.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2302 -8.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -10.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 -10.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -9.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 -9.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -10.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -11.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -12.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
2 3 1 0
3 4 1 0
4 5 2 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
15 16 2 0
2 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
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21 24 1 0
24 25 2 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
25 34 1 0
34 35 2 0
35 36 1 0
12 6 1 0
35 20 1 0
33 28 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-1093
> <SMILES_RDKIT_2019.09.2> (6)
C=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)OC(=O)C1=C(C=C)C=C(OCC2=CC=CC=C2)C=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C30H36O6/c1-6-8-16-26-27(36-30(4,5)35-26)17-12-13-21(3)34-29(32)28-23(7-2)18-24(19-25(28)31)33-20-22-14-10-9-11-15-22/h6-7,9-12,14-15,17-19,21,26-27,31H,1-2,8,13,16,20H2,3-5H3/b17-12+/t21-,26-,27+/m0/s1
> <SUBSTANCE_SYNONYM> (6)
4-Benzyloxy-2-hydroxy-6-vinyl-benzoic acid 4-(5-but-3-enyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-1-methyl-but-3-enyl ester
> <SUBSTANCE_COMMENT> (6)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
7.2760 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3442 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
7 6 1 6
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 0
16 17 2 0
13 7 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1094
> <SMILES_RDKIT_2019.09.2> (7)
C=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)O
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C14H24O3/c1-5-6-9-12-13(10-7-8-11(2)15)17-14(3,4)16-12/h5,7,10-13,15H,1,6,8-9H2,2-4H3/b10-7+/t11-,12-,13+/m0/s1
> <SUBSTANCE_SYNONYM> (7)
5-(5-Butyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-pent-4-en-2-ol
> <SUBSTANCE_COMMENT> (7)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
24 23 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -7.5000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.2942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 1 0
10 12 1 0
12 13 3 0
13 14 1 0
14 15 1 0
15 16 1 6
15 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
M END
> <DATASOURCE_REGID> (8)
UALIB-1095
> <SMILES_RDKIT_2019.09.2> (8)
C=CCC[C@H](OCOC)C(O)C#CC[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C19H36O4Si/c1-9-10-14-18(22-15-21-6)17(20)13-11-12-16(2)23-24(7,8)19(3,4)5/h9,16-18,20H,1,10,12,14-15H2,2-8H3/t16-,17?,18-/m0/s1
> <SUBSTANCE_SYNONYM> (8)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-yn-6-ol
> <SUBSTANCE_COMMENT> (8)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 1 1 1
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
3 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1096
> <SMILES_RDKIT_2019.09.2> (9)
C=CCC[C@@H](C=O)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C8H14O3/c1-3-4-5-8(6-9)11-7-10-2/h3,6,8H,1,4-5,7H2,2H3/t8-/m0/s1
> <SUBSTANCE_SYNONYM> (9)
(2S)-Methoxymethoxy-hex-5-enal
> <SUBSTANCE_COMMENT> (9)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
24 23 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 6
15 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
M END
> <DATASOURCE_REGID> (10)
UALIB-1097
> <SMILES_RDKIT_2019.09.2> (10)
C=CCC[C@H](OCOC)C(O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C19H38O4Si/c1-9-10-14-18(22-15-21-6)17(20)13-11-12-16(2)23-24(7,8)19(3,4)5/h9,11,13,16-18,20H,1,10,12,14-15H2,2-8H3/b13-11+/t16-,17?,18-/m0/s1
> <SUBSTANCE_SYNONYM> (10)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
> <SUBSTANCE_COMMENT> (10)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
24 23 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 6
15 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
M END
> <DATASOURCE_REGID> (11)
UALIB-1098
> <SMILES_RDKIT_2019.09.2> (11)
C=CCC[C@H](OCOC)C(=O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C19H36O4Si/c1-9-10-14-18(22-15-21-6)17(20)13-11-12-16(2)23-24(7,8)19(3,4)5/h9,11,13,16,18H,1,10,12,14-15H2,2-8H3/b13-11+/t16-,18-/m0/s1
> <SUBSTANCE_SYNONYM> (11)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-one
> <SUBSTANCE_COMMENT> (11)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
24 23 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 0
5 10 1 0
10 11 1 1
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 6
15 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
M END
> <DATASOURCE_REGID> (12)
UALIB-1099
> <SMILES_RDKIT_2019.09.2> (12)
C=CCC[C@H](OCOC)[C@H](O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C19H38O4Si/c1-9-10-14-18(22-15-21-6)17(20)13-11-12-16(2)23-24(7,8)19(3,4)5/h9,11,13,16-18,20H,1,10,12,14-15H2,2-8H3/b13-11+/t16-,17+,18-/m0/s1
> <SUBSTANCE_SYNONYM> (12)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
> <SUBSTANCE_COMMENT> (12)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
2.1859 7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 6.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 5.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 2.2501 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
1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 8.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 9.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 8.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 7.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 8.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 9.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1780 10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5336 11.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9734 12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0576 10.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7020 9.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2622 9.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 6.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 8.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 7.2625 0.0000 O 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
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
22 31 2 0
18 32 1 0
32 33 2 0
32 34 1 0
34 2 1 0
12 6 1 0
31 17 1 0
30 25 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1100
> <SMILES_RDKIT_2019.09.2> (13)
C[C@H]1C/C=C/[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C2=C(C(=O)O1)C(O)=CC(OCC1=CC=CC=C1)=C2
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C28H32O6/c1-19-10-9-15-25-24(33-28(2,3)34-25)14-8-7-13-21-16-22(17-23(29)26(21)27(30)32-19)31-18-20-11-5-4-6-12-20/h4-7,9,11-13,15-17,19,24-25,29H,8,10,14,18H2,1-3H3/b13-7+,15-9+/t19-,24-,25-/m0/s1
> <SUBSTANCE_SYNONYM> (13)
20-Benzyloxy-18-hydroxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.0]heneicosa-1(21),2,11,17,19-pentaen-16-one
> <SUBSTANCE_COMMENT> (13)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
4.8705 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 -7.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -7.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -7.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -7.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 -1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -3.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 6
6 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
19 20 1 0
19 21 2 0
15 22 1 0
22 23 2 0
22 24 1 0
24 2 1 0
21 14 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1101
> <SMILES_RDKIT_2019.09.2> (14)
C[C@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/C2=C(C(=O)O1)C(O)=CC(O)=C2
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2+,8-4+/t11-,14-,15-/m0/s1
> <SUBSTANCE_SYNONYM> (14)
2,4,11,12-Tetrahydroxy-7-methyl-7,8,11,12,13,14-hexahydro-6-oxa-benzocyclotetradecen-5-one
> <SUBSTANCE_COMMENT> (14)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
60 62 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 -2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3701 -3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5500 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1682 1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1718 2.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7083 3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 4.9971 0.0000 C 0 0 0 0 0 0 0 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
3.7500 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 9.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 9.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 9.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 9.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 8.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 10.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 10.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 12.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 9.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 9.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 7.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 7.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3701 5.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5500 7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 8.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 9.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1682 10.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1718 11.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7083 13.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 14.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 10.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 12.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 10.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
5 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 2 0
17 16 1 6
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 1
24 25 1 0
25 26 1 0
26 27 2 0
8 28 1 0
28 29 1 0
28 30 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 2 0
35 38 2 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 6
42 44 1 0
44 45 1 0
45 46 2 0
47 46 1 1
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 1 1
54 55 1 0
55 56 1 0
56 57 2 0
38 58 1 0
58 59 1 0
58 60 2 0
30 3 1 0
60 33 1 0
23 17 1 0
53 47 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1102
> <SMILES_RDKIT_2019.09.2> (15)
C=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)OC(=O)C1=C(C=C)C=C(OC)C=C1O.C=CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)OC(=O)C1=C(C=C)C=C(OC)C=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/2C24H32O6/c2*1-7-9-12-20-21(30-24(4,5)29-20)13-10-11-16(3)28-23(26)22-17(8-2)14-18(27-6)15-19(22)25/h2*7-8,10,13-16,20-21,25H,1-2,9,11-12H2,3-6H3/b2*13-10+/t16-,20-,21+;16-,20-,21-/m00/s1
> <SUBSTANCE_SYNONYM> (15)
2-hydroxy-4-methoxy-6-vinyl-benzoic acid 4-(5-but-3-enyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-1-methyl-but-3-enyl ester
> <SUBSTANCE_COMMENT> (15)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
-7.7382 9.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 8.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 7.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 6.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 8.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 9.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 8.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 8.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 7.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 6.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 5.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 2.2501 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
1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
6 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 2 0
18 17 1 6
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 1
25 26 1 0
26 27 1 0
27 28 2 0
9 3 1 0
24 18 1 0
28 5 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1103
> <SMILES_RDKIT_2019.09.2> (16)
COC1=CC2=C(C(=O)O[C@@H](C)C/C=C/[C@@H]3OC(C)(C)O[C@H]3CC/C=C/2)C(O)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C22H28O6/c1-14-8-7-11-19-18(27-22(2,3)28-19)10-6-5-9-15-12-16(25-4)13-17(23)20(15)21(24)26-14/h5,7,9,11-14,18-19,23H,6,8,10H2,1-4H3/b9-5+,11-7+/t14-,18-,19-/m0/s1
> <SUBSTANCE_SYNONYM> (16)
18-Hydroxy-2-methoxy-8,8,14-trimethyl-7,9,15-trioxa-tricyclo[15.4.0.0]heneicosa-1(21),2,11,17,19-pentaen-16-one
> <SUBSTANCE_COMMENT> (16)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 2.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 1.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7555 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3036 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1915 -3.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5410 -5.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 -6.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7189 -5.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -5.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
6 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 6
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
9 3 1 0
25 5 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-1104
> <SMILES_RDKIT_2019.09.2> (17)
COC1=CC2=C(C(=O)O[C@@H](C)C/C=C/[C@H](O)[C@@H](O)CC/C=C/2)C(O)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C19H24O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,5,7,9-12,15-16,20-22H,4,6,8H2,1-2H3/b7-3+,9-5+/t12-,15-,16-/m0/s1
> <SUBSTANCE_SYNONYM> (17)
4,11,12-Trihydroxy-2-methoxy-7-methyl-7,8,11,12,13,14-hexahydro-6-oxa-benzocyclotradecen-5-one
> <SUBSTANCE_COMMENT> (17)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 -2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3701 -3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5500 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0583 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6317 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1682 1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1718 2.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7083 3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2485 6.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1792 4.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
5 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 2 0
17 16 1 1
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 1
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
8 30 1 0
30 31 1 0
30 32 2 0
32 3 1 0
23 17 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-1105
> <SMILES_RDKIT_2019.09.2> (18)
C=CC1=C(C(=O)O[C@@H](C)C/C=C/[C@H]2OC(C)(C)O[C@H]2CCC=C(C)C)C(O)=CC(OC)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C26H36O6/c1-8-19-15-20(29-7)16-21(27)24(19)25(28)30-18(4)12-10-14-23-22(13-9-11-17(2)3)31-26(5,6)32-23/h8,10-11,14-16,18,22-23,27H,1,9,12-13H2,2-7H3/b14-10+/t18-,22-,23+/m0/s1
> <SUBSTANCE_SYNONYM> (18)
2-hydroxy-4-methoxy-6-vinyl-benzoic acid 4-(2,2-dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolan-4-yl]-1-methyl-but-3-enyl ester
> <SUBSTANCE_COMMENT> (18)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
7.2760 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
7 6 1 6
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 0
16 17 2 3
17 18 1 0
17 19 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1106
> <SMILES_RDKIT_2019.09.2> (19)
CC(C)=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)O
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C16H28O3/c1-12(2)8-6-10-14-15(11-7-9-13(3)17)19-16(4,5)18-14/h7-8,11,13-15,17H,6,9-10H2,1-5H3/b11-7+/t13-,14-,15+/m0/s1
> <SUBSTANCE_SYNONYM> (19)
5-[2,2-Dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolan-4-yl]-pent-4-en-2-ol
> <SUBSTANCE_COMMENT> (19)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -7.5000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.2942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 0
12 14 1 0
14 15 3 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-1107
> <SMILES_RDKIT_2019.09.2> (20)
COCO[C@@H](CCC=C(C)C)C(O)C#CC[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C21H40O4Si/c1-17(2)12-10-15-20(24-16-23-7)19(22)14-11-13-18(3)25-26(8,9)21(4,5)6/h12,18-20,22H,10,13,15-16H2,1-9H3/t18-,19?,20-/m0/s1
> <SUBSTANCE_SYNONYM> (20)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodec-10-en-4-yn-6-ol
> <SUBSTANCE_COMMENT> (20)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 1 1 1
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
7 9 1 0
3 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1108
> <SMILES_RDKIT_2019.09.2> (21)
COCO[C@H](C=O)CCC=C(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C10H18O3/c1-9(2)5-4-6-10(7-11)13-8-12-3/h5,7,10H,4,6,8H2,1-3H3/t10-/m0/s1
> <SUBSTANCE_SYNONYM> (21)
2-Methoxymethoxy-6-methyl-hept-5-enal
> <SUBSTANCE_COMMENT> (21)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1109
> <SMILES_RDKIT_2019.09.2> (22)
COCO[C@@H](CCC=C(C)C)C(O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C21H42O4Si/c1-17(2)12-10-15-20(24-16-23-7)19(22)14-11-13-18(3)25-26(8,9)21(4,5)6/h11-12,14,18-20,22H,10,13,15-16H2,1-9H3/b14-11+/t18-,19?,20-/m0/s1
> <SUBSTANCE_SYNONYM> (22)
2-(tert-Butyl-dimethyl-silanyloxy)-dodeca-4,10-dien-6-ol
> <SUBSTANCE_COMMENT> (22)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-1110
> <SMILES_RDKIT_2019.09.2> (23)
COCO[C@@H](CCC=C(C)C)C(=O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C21H40O4Si/c1-17(2)12-10-15-20(24-16-23-7)19(22)14-11-13-18(3)25-26(8,9)21(4,5)6/h11-12,14,18,20H,10,13,15-16H2,1-9H3/b14-11+/t18-,20-/m0/s1
> <SUBSTANCE_SYNONYM> (23)
10-(tert-Butyl-dimethyl-silanyloxy)-5-methoxymethoxy-undeca-1,7-dien-6-one
> <SUBSTANCE_COMMENT> (23)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
5 12 1 0
12 13 1 1
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-1111
> <SMILES_RDKIT_2019.09.2> (24)
COCO[C@@H](CCC=C(C)C)[C@H](O)/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C21H42O4Si/c1-17(2)12-10-15-20(24-16-23-7)19(22)14-11-13-18(3)25-26(8,9)21(4,5)6/h11-12,14,18-20,22H,10,13,15-16H2,1-9H3/b14-11+/t18-,19+,20-/m0/s1
> <SUBSTANCE_SYNONYM> (24)
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodeca-4,10-dien-6-ol
> <SUBSTANCE_COMMENT> (24)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-1112
> <SMILES_RDKIT_2019.09.2> (25)
CC1(C)OC(=O)C2=C(O)C=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C10H10O4/c1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10/h3-5,11H,1-2H3
> <SUBSTANCE_COMMENT> (25)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 3.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 1.8481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 2 0
10 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
8 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 2 1 0
20 7 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-1113
> <SMILES_RDKIT_2019.09.2> (26)
CC1(C)OC(=O)C2=C(OS(=O)(=O)C(F)(F)F)C=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C11H9F3O6S/c1-10(2)18-6-4-3-5-7(8(6)9(15)19-10)20-21(16,17)11(12,13)14/h3-5H,1-2H3
> <SUBSTANCE_COMMENT> (26)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-4.8991 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 2 1 0
20 7 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-1114
> <SMILES_RDKIT_2019.09.2> (27)
CC1(C)OC(=O)C2=C(OCC3=CC=CC=C3)C=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C17H16O4/c1-17(2)20-14-10-6-9-13(15(14)16(18)21-17)19-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
> <SUBSTANCE_COMMENT> (27)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 5 1 0
14 6 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-1115
> <SMILES_RDKIT_2019.09.2> (28)
COCOC1=C2C(=O)OC(C)(C)OC2=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C12H14O5/c1-12(2)16-9-6-4-5-8(15-7-14-3)10(9)11(13)17-12/h4-6H,7H2,1-3H3
> <SUBSTANCE_COMMENT> (28)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
3.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 9 1 0
18 10 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-1116
> <SMILES_RDKIT_2019.09.2> (29)
CC1(C)OC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C16H24O4Si/c1-15(2,3)21(6,7)20-12-10-8-9-11-13(12)14(17)19-16(4,5)18-11/h8-10H,1-7H3
> <SUBSTANCE_COMMENT> (29)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 4 1 0
13 5 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-1117
> <SMILES_RDKIT_2019.09.2> (30)
CC1=C2OC(C)(C)OC(=O)C2=C(C(C)C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C14H18O3/c1-8(2)10-7-6-9(3)12-11(10)13(15)17-14(4,5)16-12/h6-8H,1-5H3
> <SUBSTANCE_COMMENT> (30)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 2 1 0
16 7 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1118
> <SMILES_RDKIT_2019.09.2> (31)
C=CCOC1=C2C(=O)OC(C)(C)OC2=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C13H14O4/c1-4-8-15-9-6-5-7-10-11(9)12(14)17-13(2,3)16-10/h4-7H,1,8H2,2-3H3
> <SUBSTANCE_COMMENT> (31)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-1119
> <SMILES_RDKIT_2019.09.2> (32)
CC1(C)OC(=O)C2=C(F)C=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C10H9FO3/c1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10/h3-5H,1-2H3
> <SUBSTANCE_COMMENT> (32)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-1120
> <SMILES_RDKIT_2019.09.2> (33)
CC1(C)OC(=O)C2=CC(Br)=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C10H9BrO3/c1-10(2)13-8-4-3-6(11)5-7(8)9(12)14-10/h3-5H,1-2H3
> <SUBSTANCE_COMMENT> (33)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-1121
> <SMILES_RDKIT_2019.09.2> (34)
CC1(C)OC(=O)C2=CC=C(Cl)C=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C10H9ClO3/c1-10(2)13-8-5-6(11)3-4-7(8)9(12)14-10/h3-5H,1-2H3
> <SUBSTANCE_COMMENT> (34)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-1122
> <SMILES_RDKIT_2019.09.2> (35)
CC1(C)OC(=O)C2=CC(I)=CC=C2O1
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C10H9IO3/c1-10(2)13-8-4-3-6(11)5-7(8)9(12)14-10/h3-5H,1-2H3
> <SUBSTANCE_COMMENT> (35)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-1123
> <SMILES_RDKIT_2019.09.2> (36)
O=CC1=C(O)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H
> <SUBSTANCE_COMMENT> (36)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -4.4462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.9462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 2 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 3 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1124
> <SMILES_RDKIT_2019.09.2> (37)
O=CC1=C(OS(=O)(=O)C(F)(F)F)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C8H5F3O5S/c9-8(10,11)17(14,15)16-7-3-1-2-6(13)5(7)4-12/h1-4,13H
> <SUBSTANCE_COMMENT> (37)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 3 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1125
> <SMILES_RDKIT_2019.09.2> (38)
O=CC1=C(OCC2=CC=CC=C2)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C14H12O3/c15-9-12-13(16)7-4-8-14(12)17-10-11-5-2-1-3-6-11/h1-9,16H,10H2
> <SUBSTANCE_COMMENT> (38)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
4 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 3 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-1126
> <SMILES_RDKIT_2019.09.2> (39)
COCOC1=C(C=O)C(O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C9H10O4/c1-12-6-13-9-4-2-3-8(11)7(9)5-10/h2-5,11H,6H2,1H3
> <SUBSTANCE_COMMENT> (39)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (39)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
4 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 3 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-1127
> <SMILES_RDKIT_2019.09.2> (40)
C=CCOC1=C(C=O)C(O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C10H10O3/c1-2-6-13-10-5-3-4-9(12)8(10)7-11/h2-5,7,12H,1,6H2
> <SUBSTANCE_COMMENT> (40)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (40)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
18 19 1 0
18 3 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-1128
> <SMILES_RDKIT_2019.09.2> (41)
C=CC1=C(C=O)C(O)=CC(OCC2=CC=CC=C2)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C16H14O3/c1-2-13-8-14(9-16(18)15(13)10-17)19-11-12-6-4-3-5-7-12/h2-10,18H,1,11H2
> <SUBSTANCE_COMMENT> (41)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (41)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-1129
> <SMILES_RDKIT_2019.09.2> (42)
O=CC1=C(F)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C7H5FO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
> <SUBSTANCE_COMMENT> (42)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (42)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (43)
UALIB-1130
> <SMILES_RDKIT_2019.09.2> (43)
O=CC1=CC(Br)=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (43)
InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
> <SUBSTANCE_COMMENT> (43)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (43)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (44)
UALIB-1131
> <SMILES_RDKIT_2019.09.2> (44)
O=CC1=CC=C(Cl)C=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (44)
InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H
> <SUBSTANCE_COMMENT> (44)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (44)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (45)
UALIB-1132
> <SMILES_RDKIT_2019.09.2> (45)
O=CC1=CC(I)=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (45)
InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
> <SUBSTANCE_COMMENT> (45)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (45)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (46)
UALIB-1133
> <SMILES_RDKIT_2019.09.2> (46)
OCC1=C(O)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (46)
InChI=1S/C7H8O3/c8-4-5-6(9)2-1-3-7(5)10/h1-3,8-10H,4H2
> <SUBSTANCE_COMMENT> (46)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (46)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -4.4462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -5.9462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 2 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 3 1 0
M END
> <DATASOURCE_REGID> (47)
UALIB-1134
> <SMILES_RDKIT_2019.09.2> (47)
O=S(=O)(OC1=C(CO)C(O)=CC=C1)C(F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (47)
InChI=1S/C8H7F3O5S/c9-8(10,11)17(14,15)16-7-3-1-2-6(13)5(7)4-12/h1-3,12-13H,4H2
> <SUBSTANCE_COMMENT> (47)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (47)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
6 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
13 5 1 0
M END
> <DATASOURCE_REGID> (48)
UALIB-1135
> <SMILES_RDKIT_2019.09.2> (48)
COCOC1=C(CO)C(O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (48)
InChI=1S/C9H12O4/c1-12-6-13-9-4-2-3-8(11)7(9)5-10/h2-4,10-11H,5-6H2,1H3
> <SUBSTANCE_COMMENT> (48)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (48)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 4 1 0
M END
> <DATASOURCE_REGID> (49)
UALIB-1136
> <SMILES_RDKIT_2019.09.2> (49)
CC1=C(O)C(CO)=C(C(C)C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (49)
InChI=1S/C11H16O2/c1-7(2)9-5-4-8(3)11(13)10(9)6-12/h4-5,7,12-13H,6H2,1-3H3
> <SUBSTANCE_COMMENT> (49)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (49)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
18 19 1 0
18 3 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (50)
UALIB-1137
> <SMILES_RDKIT_2019.09.2> (50)
C=CC1=C(CO)C(O)=CC(OCC2=CC=CC=C2)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (50)
InChI=1S/C16H16O3/c1-2-13-8-14(9-16(18)15(13)10-17)19-11-12-6-4-3-5-7-12/h2-9,17-18H,1,10-11H2
> <SUBSTANCE_COMMENT> (50)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (50)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (51)
UALIB-1138
> <SMILES_RDKIT_2019.09.2> (51)
OCC1=C(F)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (51)
InChI=1S/C7H7FO2/c8-6-2-1-3-7(10)5(6)4-9/h1-3,9-10H,4H2
> <SUBSTANCE_COMMENT> (51)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (51)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (52)
UALIB-1139
> <SMILES_RDKIT_2019.09.2> (52)
OCC1=CC(Br)=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (52)
InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2
> <SUBSTANCE_COMMENT> (52)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (52)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (53)
UALIB-1140
> <SMILES_RDKIT_2019.09.2> (53)
OCC1=CC=C(Cl)C=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (53)
InChI=1S/C7H7ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-3,9-10H,4H2
> <SUBSTANCE_COMMENT> (53)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (53)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 3 1 0
M END
> <DATASOURCE_REGID> (54)
UALIB-1141
> <SMILES_RDKIT_2019.09.2> (54)
OCC1=CC(I)=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (54)
InChI=1S/C7H7IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2
> <SUBSTANCE_COMMENT> (54)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (54)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 3 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (55)
UALIB-1142
> <SMILES_RDKIT_2019.09.2> (55)
OCC1=C(OCC2=CC=CC=C2)C=CC=C1O
> <INCHI_1.05_RDKIT_2019.09.2> (55)
InChI=1S/C14H14O3/c15-9-12-13(16)7-4-8-14(12)17-10-11-5-2-1-3-6-11/h1-8,15-16H,9-10H2
> <SUBSTANCE_COMMENT> (55)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (55)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
16 17 2 0
17 9 1 0
M END
> <DATASOURCE_REGID> (56)
UALIB-1143
> <SMILES_RDKIT_2019.09.2> (56)
CC(C)(C)[Si](C)(C)OC1=C(CO)C(O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (56)
InChI=1S/C13H22O3Si/c1-13(2,3)17(4,5)16-12-8-6-7-11(15)10(12)9-14/h6-8,14-15H,9H2,1-5H3
> <SUBSTANCE_COMMENT> (56)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (56)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
4 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 3 1 0
M END
> <DATASOURCE_REGID> (57)
UALIB-1144
> <SMILES_RDKIT_2019.09.2> (57)
C=CCOC1=C(CO)C(O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (57)
InChI=1S/C10H12O3/c1-2-6-13-10-5-3-4-9(12)8(10)7-11/h2-5,11-12H,1,6-7H2
> <SUBSTANCE_COMMENT> (57)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (57)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 6 1 0
6 7 1 1
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
5 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
20 21 1 0
21 22 1 0
22 23 1 0
24 23 1 6
24 25 1 0
25 26 1 6
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
13 8 1 0
19 14 1 0
32 27 1 0
38 33 1 0
M END
> <DATASOURCE_REGID> (58)
UALIB-1145
> <SMILES_RDKIT_2019.09.2> (58)
COCO[C@@H](C1=CC=CC=C1)[C@@H](O)C1=CC=CC=C1.COCO[C@@H](C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (58)
InChI=1S/2C16H18O3/c2*1-18-12-19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2*2-11,15-17H,12H2,1H3/t15-,16+;15-,16-/m10/s1
> <SUBSTANCE_COMMENT> (58)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (58)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (59)
UALIB-1146
> <SMILES_RDKIT_2019.09.2> (59)
O=C(C1=CC=CC=C1)[C@@H](OCOCC1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (59)
InChI=1S/C22H20O3/c23-21(19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)25-17-24-16-18-10-4-1-5-11-18/h1-15,22H,16-17H2/t22-/m0/s1
> <SUBSTANCE_COMMENT> (59)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (59)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (60)
UALIB-1147
> <SMILES_RDKIT_2019.09.2> (60)
C[Si](C)(C)CCOCO[C@H](C(=O)C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (60)
InChI=1S/C20H26O3Si/c1-24(2,3)15-14-22-16-23-20(18-12-8-5-9-13-18)19(21)17-10-6-4-7-11-17/h4-13,20H,14-16H2,1-3H3/t20-/m0/s1
> <SUBSTANCE_COMMENT> (60)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (60)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (61)
UALIB-1148
> <SMILES_RDKIT_2019.09.2> (61)
O[C@@H](C1=CC=CC=C1)[C@@H](OCOCC1=CC=CC=C1)C1=CC=CC=C1.O[C@H](C1=CC=CC=C1)[C@@H](OCOCC1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (61)
InChI=1S/2C22H22O3/c2*23-21(19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)25-17-24-16-18-10-4-1-5-11-18/h2*1-15,21-23H,16-17H2/t21-,22+;21-,22-/m10/s1
> <SUBSTANCE_COMMENT> (61)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (61)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
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> <DATASOURCE_REGID> (62)
UALIB-1149
> <SMILES_RDKIT_2019.09.2> (62)
O[C@@H](C1=CC=CC=C1)[C@@H](OC1CCCCO1)C1=CC=CC=C1.O[C@H](C1=CC=CC=C1)[C@@H](OC1CCCCO1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (62)
InChI=1S/2C19H22O3/c2*20-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)22-17-13-7-8-14-21-17/h2*1-6,9-12,17-20H,7-8,13-14H2/t17?,18-,19+;17?,18-,19-/m10/s1
> <SUBSTANCE_COMMENT> (62)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (62)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
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M END
> <DATASOURCE_REGID> (63)
UALIB-1150
> <SMILES_RDKIT_2019.09.2> (63)
COCCOCO[C@@H](C1=CC=CC=C1)[C@@H](O)C1=CC=CC=C1.COCCOCO[C@@H](C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (63)
InChI=1S/2C18H22O4/c2*1-20-12-13-21-14-22-18(16-10-6-3-7-11-16)17(19)15-8-4-2-5-9-15/h2*2-11,17-19H,12-14H2,1H3/t17-,18+;17-,18-/m10/s1
> <SUBSTANCE_COMMENT> (63)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (63)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
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-6.7500 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 7.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 8.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 1 6
10 11 1 0
11 12 1 1
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
10 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
34 33 1 6
34 35 1 0
35 36 1 6
35 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
34 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
18 13 1 0
24 19 1 0
42 37 1 0
48 43 1 0
M END
> <DATASOURCE_REGID> (64)
UALIB-1151
> <SMILES_RDKIT_2019.09.2> (64)
C[Si](C)(C)CCOCO[C@@H](C1=CC=CC=C1)[C@@H](O)C1=CC=CC=C1.C[Si](C)(C)CCOCO[C@@H](C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (64)
InChI=1S/2C20H28O3Si/c2*1-24(2,3)15-14-22-16-23-20(18-12-8-5-9-13-18)19(21)17-10-6-4-7-11-17/h2*4-13,19-21H,14-16H2,1-3H3/t19-,20+;19-,20-/m10/s1
> <SUBSTANCE_COMMENT> (64)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (64)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0000 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 1
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
3 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
18 19 1 0
20 19 1 6
20 21 1 0
21 22 1 6
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
20 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
11 6 1 0
17 12 1 0
28 23 1 0
34 29 1 0
M END
> <DATASOURCE_REGID> (65)
UALIB-1152
> <SMILES_RDKIT_2019.09.2> (65)
CO[C@@H](C1=CC=CC=C1)[C@@H](O)C1=CC=CC=C1.CO[C@@H](C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (65)
InChI=1S/2C15H16O2/c2*1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2*2-11,14-16H,1H3/t14-,15+;14-,15-/m10/s1
> <SUBSTANCE_COMMENT> (65)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (65)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 6 1 0
6 7 2 0
6 8 1 0
8 9 3 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
5 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 10 1 0
21 16 1 0
M END
> <DATASOURCE_REGID> (66)
UALIB-1153
> <SMILES_RDKIT_2019.09.2> (66)
COCO[C@H](C(=O)C#CC1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (66)
InChI=1S/C18H16O3/c1-20-14-21-18(16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2-11,18H,14H2,1H3/t18-/m0/s1
> <SUBSTANCE_COMMENT> (66)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (66)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
5 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 10 1 0
21 16 1 0
M END
> <DATASOURCE_REGID> (67)
UALIB-1154
> <SMILES_RDKIT_2019.09.2> (67)
COCO[C@H](C(=O)/C=C/C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (67)
InChI=1S/C18H18O3/c1-20-14-21-18(16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2-13,18H,14H2,1H3/b13-12+/t18-/m0/s1
> <SUBSTANCE_COMMENT> (67)
Bajwa, N. Studies towards the total synthesis of the biologically active natural product aigialomycin D and development of two novel methodologies. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (67)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2629772
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 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 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0