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RDKit 2D
13 13 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 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 2.5981 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
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-616
> <SMILES_RDKIT_2019.09.2> (1)
CCOC(=O)/C=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
> <SUBSTANCE_COMMENT> (1)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-617
> <SMILES_RDKIT_2019.09.2> (2)
CCOC(=O)/C=C\C1=CC=C(F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C11H11FO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5-
> <SUBSTANCE_COMMENT> (2)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-618
> <SMILES_RDKIT_2019.09.2> (3)
CCOC(=O)/C=C\C1=C(C)C=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3/b9-8-
> <SUBSTANCE_COMMENT> (3)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 8 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-619
> <SMILES_RDKIT_2019.09.2> (4)
CCOC(=O)/C=C\C1=CC=CC(OC)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C12H14O3/c1-3-15-12(13)8-7-10-5-4-6-11(9-10)14-2/h4-9H,3H2,1-2H3/b8-7-
> <SUBSTANCE_COMMENT> (4)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-620
> <SMILES_RDKIT_2019.09.2> (5)
CCOC(=O)/C=C(/C)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C12H14O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b10-9-
> <SUBSTANCE_COMMENT> (5)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
15 8 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-621
> <SMILES_RDKIT_2019.09.2> (6)
CCOC(=O)/C=C\C1=CC=C(OC)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6-
> <SUBSTANCE_COMMENT> (6)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 2.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-622
> <SMILES_RDKIT_2019.09.2> (7)
CCOC(=O)/C=C\C1=C(C)C=C(C)C=C1C
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C14H18O2/c1-5-16-14(15)7-6-13-11(3)8-10(2)9-12(13)4/h6-9H,5H2,1-4H3/b7-6-
> <SUBSTANCE_COMMENT> (7)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
5.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
9 4 1 0
M ISO 1 1 2
M END
> <DATASOURCE_REGID> (8)
UALIB-623
> <SMILES_RDKIT_2019.09.2> (8)
[2H]/C(=C/C1=CC=CC=C1)C(=O)OCC
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-/i9D
> <SUBSTANCE_COMMENT> (8)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-624
> <SMILES_RDKIT_2019.09.2> (9)
CCCCCC/C=C\C(=O)OCC
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9-
> <SUBSTANCE_COMMENT> (9)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
13 8 1 0
21 16 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-625
> <SMILES_RDKIT_2019.09.2> (10)
CCOC(=O)/C(=C\C1=CC=CC=C1)C(O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C18H18O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,17,19H,2H2,1H3/b16-13-
> <SUBSTANCE_COMMENT> (10)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
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6 15 1 0
15 16 1 0
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17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
14 8 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-626
> <SMILES_RDKIT_2019.09.2> (11)
CCOC(=O)/C(=C\C1=CC=C(F)C=C1)C(O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C18H17FO3/c1-2-22-18(21)16(12-13-8-10-15(19)11-9-13)17(20)14-6-4-3-5-7-14/h3-12,17,20H,2H2,1H3/b16-12-
> <SUBSTANCE_COMMENT> (11)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
22 23 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 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
3.0000 -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 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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4 6 1 0
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9 10 1 0
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11 12 2 0
12 13 1 0
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6 15 1 0
15 16 1 0
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17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
14 8 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-627
> <SMILES_RDKIT_2019.09.2> (12)
CCOC(=O)/C(=C\C1=C(C)C=CC=C1)C(O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C19H20O3/c1-3-22-19(21)17(13-16-12-8-7-9-14(16)2)18(20)15-10-5-4-6-11-15/h4-13,18,20H,3H2,1-2H3/b17-13-
> <SUBSTANCE_COMMENT> (12)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
13 8 1 0
23 16 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-628
> <SMILES_RDKIT_2019.09.2> (13)
CCOC(=O)/C(=C\C1=CC=CC=C1)C(O)C1=CC=C(OC)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C19H20O4/c1-3-23-19(21)17(13-14-7-5-4-6-8-14)18(20)15-9-11-16(22-2)12-10-15/h4-13,18,20H,3H2,1-2H3/b17-13-
> <SUBSTANCE_COMMENT> (13)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
13 8 1 0
22 16 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-629
> <SMILES_RDKIT_2019.09.2> (14)
CCOC(=O)/C(=C\C1=CC=CC=C1)C(O)C1=CC=C(F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C18H17FO3/c1-2-22-18(21)16(12-13-6-4-3-5-7-13)17(20)14-8-10-15(19)11-9-14/h3-12,17,20H,2H2,1H3/b16-12-
> <SUBSTANCE_COMMENT> (14)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
13 8 1 0
22 16 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-630
> <SMILES_RDKIT_2019.09.2> (15)
CCOC(=O)/C(=C\C1=CC=CC=C1)C(O)C1=CC=C(C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C19H20O3/c1-3-22-19(21)17(13-15-7-5-4-6-8-15)18(20)16-11-9-14(2)10-12-16/h4-13,18,20H,3H2,1-2H3/b17-13-
> <SUBSTANCE_COMMENT> (15)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
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9 10 1 0
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11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-631
> <SMILES_RDKIT_2019.09.2> (16)
CCCCCC(O)/C(=C/C1=CC=C(F)C=C1)C(=O)OCC
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C17H23FO3/c1-3-5-6-7-16(19)15(17(20)21-4-2)12-13-8-10-14(18)11-9-13/h8-12,16,19H,3-7H2,1-2H3/b15-12-
> <SUBSTANCE_COMMENT> (16)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-632
> <SMILES_RDKIT_2019.09.2> (17)
CCCCCC(O)/C(=C/C1=C(C)C=CC=C1)C(=O)OCC
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C18H26O3/c1-4-6-7-12-17(19)16(18(20)21-5-2)13-15-11-9-8-10-14(15)3/h8-11,13,17,19H,4-7,12H2,1-3H3/b16-13-
> <SUBSTANCE_COMMENT> (17)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
15 10 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-633
> <SMILES_RDKIT_2019.09.2> (18)
CCCCCC(O)/C(=C/C1=CC=CC=C1)C(=O)OCC
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C17H24O3/c1-3-5-7-12-16(18)15(17(19)20-4-2)13-14-10-8-6-9-11-14/h6,8-11,13,16,18H,3-5,7,12H2,1-2H3/b15-13-
> <SUBSTANCE_COMMENT> (18)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
16 11 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-634
> <SMILES_RDKIT_2019.09.2> (19)
CCCCCC/C=C(\C(=O)OCC)C(O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C18H26O3/c1-3-5-6-7-11-14-16(18(20)21-4-2)17(19)15-12-9-8-10-13-15/h8-10,12-14,17,19H,3-7,11H2,1-2H3/b16-14-
> <SUBSTANCE_COMMENT> (19)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
20 19 0 0 0 0 0 0 0 0999 V2000
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
8 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-635
> <SMILES_RDKIT_2019.09.2> (20)
CCCCCC/C=C(\C(=O)OCC)C(O)CCCCC
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C17H32O3/c1-4-7-9-10-12-13-15(17(19)20-6-3)16(18)14-11-8-5-2/h13,16,18H,4-12,14H2,1-3H3/b15-13-
> <SUBSTANCE_COMMENT> (20)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
46 48 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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 -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
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 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
-1.5000 6.1962 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 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
3.0000 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
0.7500 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.2990 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
-0.7500 4.8971 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
6 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
29 38 2 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
14 9 1 0
22 17 1 0
37 32 1 0
46 40 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-636
> <SMILES_RDKIT_2019.09.2> (21)
CCOC(=O)/C(=C(/C)C1=C(C)C=CC=C1)C(O)C1=CC=CC=C1.CCOC(=O)/C(=C(\C)C1=CC=CC=C1C)C(O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/2C20H22O3/c2*1-4-23-20(22)18(19(21)16-11-6-5-7-12-16)15(3)17-13-9-8-10-14(17)2/h2*5-13,19,21H,4H2,1-3H3/b18-15+;18-15-
> <SUBSTANCE_COMMENT> (21)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-637
> <SMILES_RDKIT_2019.09.2> (22)
CCOC(=O)/C(=C\C1=CC=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C14H20O2Si/c1-5-16-14(15)13(17(2,3)4)11-12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/b13-11+
> <SUBSTANCE_COMMENT> (22)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
6 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-638
> <SMILES_RDKIT_2019.09.2> (23)
CCOC(=O)/C(=C\C1=C(C)C=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C15H22O2Si/c1-6-17-15(16)14(18(3,4)5)11-13-10-8-7-9-12(13)2/h7-11H,6H2,1-5H3/b14-11+
> <SUBSTANCE_COMMENT> (23)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 -2.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
6 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-639
> <SMILES_RDKIT_2019.09.2> (24)
CCOC(=O)/C(=C\C1=C(C)C=C(C)C=C1C)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C17H26O2Si/c1-8-19-17(18)16(20(5,6)7)11-15-13(3)9-12(2)10-14(15)4/h9-11H,8H2,1-7H3/b16-11+
> <SUBSTANCE_COMMENT> (24)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
3.5490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
8 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-640
> <SMILES_RDKIT_2019.09.2> (25)
CCCCCC/C=C(\C(=O)OCC)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C14H28O2Si/c1-6-8-9-10-11-12-13(17(3,4)5)14(15)16-7-2/h12H,6-11H2,1-5H3/b13-12+
> <SUBSTANCE_COMMENT> (25)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (25)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
6 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-641
> <SMILES_RDKIT_2019.09.2> (26)
CCOC(=O)/C(=C\C1=CC=CC(OC)=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C15H22O3Si/c1-6-18-15(16)14(19(3,4)5)11-12-8-7-9-13(10-12)17-2/h7-11H,6H2,1-5H3/b14-11+
> <SUBSTANCE_COMMENT> (26)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (26)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
6 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-642
> <SMILES_RDKIT_2019.09.2> (27)
CCOC(=O)/C(=C\C1=CC=C(OC)C=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C15H22O3Si/c1-6-18-15(16)14(19(3,4)5)11-12-7-9-13(17-2)10-8-12/h7-11H,6H2,1-5H3/b14-11+
> <SUBSTANCE_COMMENT> (27)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (27)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
-4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-643
> <SMILES_RDKIT_2019.09.2> (28)
C/C=C(\C(=O)OCC)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C9H18O2Si/c1-6-8(12(3,4)5)9(10)11-7-2/h6H,7H2,1-5H3/b8-6+
> <SUBSTANCE_COMMENT> (28)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (28)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5490 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5490 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
14 19 1 0
19 20 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-644
> <SMILES_RDKIT_2019.09.2> (29)
CCOC(=O)/C(=C\C1=CC=CC=C1)[Si](CC)(CC)CC
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C17H26O2Si/c1-5-19-17(18)16(20(6-2,7-3)8-4)14-15-12-10-9-11-13-15/h9-14H,5-8H2,1-4H3/b16-14+
> <SUBSTANCE_COMMENT> (29)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (29)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-645
> <SMILES_RDKIT_2019.09.2> (30)
COC(=O)/C(=C\C1=CC=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C13H18O2Si/c1-15-13(14)12(16(2,3)4)10-11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10+
> <SUBSTANCE_COMMENT> (30)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (30)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
6 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-646
> <SMILES_RDKIT_2019.09.2> (31)
CCOC(=O)/C(=C(/C)C1=CC=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C15H22O2Si/c1-6-17-15(16)14(18(3,4)5)12(2)13-10-8-7-9-11-13/h7-11H,6H2,1-5H3/b14-12+
> <SUBSTANCE_COMMENT> (31)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (31)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.8481 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
2 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-647
> <SMILES_RDKIT_2019.09.2> (32)
C=CCCC[C@@H](C)O[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C13H28OSi/c1-8-9-10-11-12(2)14-15(6,7)13(3,4)5/h8,12H,1,9-11H2,2-7H3/t12-/m1/s1
> <SUBSTANCE_SYNONYM> (32)
tert-Butyldimethyl (1-methylhex-5-enyloxy)silane
> <SUBSTANCE_COMMENT> (32)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (32)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
M END
> <DATASOURCE_REGID> (33)
UALIB-648
> <SMILES_RDKIT_2019.09.2> (33)
C=CCOCOCCOC
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C7H14O3/c1-3-4-9-7-10-6-5-8-2/h3H,1,4-7H2,2H3
> <SUBSTANCE_SYNONYM> (33)
3-(2-Methoxyethoxymethoxy)propene
> <SUBSTANCE_COMMENT> (33)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (33)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
22 21 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 6.7500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
13.1913 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1913 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 2 0
8 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-649
> <SMILES_RDKIT_2019.09.2> (34)
C=C[C@@H](OCOCCOC)[C@H](O)CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C16H34O5Si/c1-8-15(20-13-19-12-11-18-5)14(17)9-10-21-22(6,7)16(2,3)4/h8,14-15,17H,1,9-13H2,2-7H3/t14-,15-/m1/s1
> <SUBSTANCE_SYNONYM> (34)
1-tert-Butyldimethylsilanyloxy)-4-(2-methoxyethoxymethoxy)hex-5-en-3-ol
> <SUBSTANCE_COMMENT> (34)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (34)
https://ir.ua.edu/handle/123456789/951
$$$$
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 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 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
9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 6.7500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
13.1913 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1913 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1913 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 3.0000 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
9.0933 5.2500 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
6.4952 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 2 0
8 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
11 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
M END
> <DATASOURCE_REGID> (35)
UALIB-650
> <SMILES_RDKIT_2019.09.2> (35)
C=CC(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)OCOCCOC
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C19H36O6Si/c1-9-16(23-15-22-14-13-21-6)17(25-18(20)10-2)11-12-24-26(7,8)19(3,4)5/h9-10,16-17H,1-2,11-15H2,3-8H3/t16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (35)
1-[2-(tert-butyldimethylsilanyloxy)ethyl]-2-(2-methoxyethoxymethoxy)but-3-enylester
> <SUBSTANCE_COMMENT> (35)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (35)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
24 24 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.2500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 2.3971 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
6.7500 2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
8 7 1 6
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 6
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-651
> <SMILES_RDKIT_2019.09.2> (36)
COCCOCO[C@@H]1C=CC(=O)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C17H32O6Si/c1-17(2,3)24(5,6)22-10-9-15-14(7-8-16(18)23-15)21-13-20-12-11-19-4/h7-8,14-15H,9-13H2,1-6H3/t14-,15-/m1/s1
> <SUBSTANCE_SYNONYM> (36)
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
> <SUBSTANCE_COMMENT> (36)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (36)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
24 24 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.5442 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 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-652
> <SMILES_RDKIT_2019.09.2> (37)
COCCOCO[C@@H]1CCC(=O)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C17H34O6Si/c1-17(2,3)24(5,6)22-10-9-15-14(7-8-16(18)23-15)21-13-20-12-11-19-4/h14-15H,7-13H2,1-6H3/t14-,15-/m1/s1
> <SUBSTANCE_SYNONYM> (37)
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-one
> <SUBSTANCE_COMMENT> (37)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (37)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
27 27 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.5442 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 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
11 16 1 0
16 17 1 0
17 18 1 6
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
17 8 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-653
> <SMILES_RDKIT_2019.09.2> (38)
COCCOCO[C@@H]1CCC(OC(C)=O)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C19H38O7Si/c1-15(20)25-18-9-8-16(23-14-22-13-12-21-5)17(26-18)10-11-24-27(6,7)19(2,3)4/h16-18H,8-14H2,1-7H3/t16-,17-,18?/m1/s1
> <SUBSTANCE_SYNONYM> (38)
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetate
> <SUBSTANCE_COMMENT> (38)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (38)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
26 26 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.5442 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 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
1 5 1 0
5 6 1 0
6 7 1 0
7 8 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
7 15 1 0
15 16 1 1
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
22 25 1 0
15 26 1 0
26 1 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-654
> <SMILES_RDKIT_2019.09.2> (39)
C=CC[C@@H]1CC[C@@H](OCOCCOC)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C20H40O5Si/c1-8-9-17-10-11-18(23-16-22-15-14-21-5)19(25-17)12-13-24-26(6,7)20(2,3)4/h8,17-19H,1,9-16H2,2-7H3/t17-,18-,19-/m1/s1
> <SUBSTANCE_SYNONYM> (39)
2-[6-Allyl-3-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl]ethoxy]-tert-butyldimethylsilane
> <SUBSTANCE_COMMENT> (39)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (39)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
26 26 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.5442 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 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 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
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
12 23 1 0
1 24 1 6
24 25 2 0
25 26 1 0
23 1 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-655
> <SMILES_RDKIT_2019.09.2> (40)
C/C=C/[C@@H]1CC[C@@H](OCOCCOC)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C20H40O5Si/c1-8-9-17-10-11-18(23-16-22-15-14-21-5)19(25-17)12-13-24-26(6,7)20(2,3)4/h8-9,17-19H,10-16H2,1-7H3/b9-8+/t17-,18-,19-/m1/s1
> <SUBSTANCE_SYNONYM> (40)
tert-Butyl-{2-[3-(2-methoxyethoxymethoxy)-6-propenyltetrahydropyran-2-yl)]ethoxy}dimethylsilane
> <SUBSTANCE_COMMENT> (40)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (40)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
38 38 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.5442 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 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.9510 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
12 23 1 0
1 24 1 6
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 1
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
35 38 1 0
23 1 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-656
> <SMILES_RDKIT_2019.09.2> (41)
COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C30H62O6Si2/c1-25(36-38(11,12)30(5,6)7)16-14-13-15-17-26-18-19-27(33-24-32-23-22-31-8)28(35-26)20-21-34-37(9,10)29(2,3)4/h15,17,25-28H,13-14,16,18-24H2,1-12H3/b17-15+/t25-,26-,27-,28-/m1/s1
> <SUBSTANCE_SYNONYM> (41)
2-[2-(tert-Butyldimethylsilanyloxy)ethyl]-6-[6-(tert-butyldimethylsilanyloxyhept-1-en 3-(2-methoxyethoxymethoxy)tetrahydropyran
> <SUBSTANCE_COMMENT> (41)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (41)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.9510 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
12 16 1 0
1 17 1 6
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
16 1 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-657
> <SMILES_RDKIT_2019.09.2> (42)
COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CCO
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C24H48O6Si/c1-20(30-31(6,7)24(2,3)4)11-9-8-10-12-21-13-14-22(23(29-21)15-16-25)28-19-27-18-17-26-5/h10,12,20-23,25H,8-9,11,13-19H2,1-7H3/b12-10+/t20-,21-,22-,23-/m1/s1
> <SUBSTANCE_SYNONYM> (42)
2-[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]ethanol
> <SUBSTANCE_COMMENT> (42)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (42)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 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
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
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-9.7500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
6 17 1 6
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
9 4 1 0
M END
> <DATASOURCE_REGID> (43)
UALIB-658
> <SMILES_RDKIT_2019.09.2> (43)
COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CC=O
> <INCHI_1.05_RDKIT_2019.09.2> (43)
InChI=1S/C24H46O6Si/c1-20(30-31(6,7)24(2,3)4)11-9-8-10-12-21-13-14-22(23(29-21)15-16-25)28-19-27-18-17-26-5/h10,12,16,20-23H,8-9,11,13-15,17-19H2,1-7H3/b12-10+/t20-,21-,22-,23-/m1/s1
> <SUBSTANCE_SYNONYM> (43)
[6-[6-(tert-Butyl-dimethyl-silanyloxy)-hept-1-enyl]-3-(2-methoxy-ethoxymethoxy)-tetrahydro-pyran-2-yl]-acetaldehyde
> <SUBSTANCE_COMMENT> (43)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (43)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
32 32 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.9510 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2990 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
14 16 2 0
12 17 1 0
1 18 1 6
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
17 1 1 0
M END
> <DATASOURCE_REGID> (44)
UALIB-659
> <SMILES_RDKIT_2019.09.2> (44)
COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (44)
InChI=1S/C24H46O7Si/c1-19(31-32(6,7)24(2,3)4)11-9-8-10-12-20-13-14-21(22(30-20)17-23(25)26)29-18-28-16-15-27-5/h10,12,19-22H,8-9,11,13-18H2,1-7H3,(H,25,26)/b12-10+/t19-,20-,21-,22-/m1/s1
> <SUBSTANCE_SYNONYM> (44)
[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]-acetic acid
> <SUBSTANCE_COMMENT> (44)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (44)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
25 25 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
14 16 2 0
12 17 1 0
1 18 1 6
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
17 1 1 0
M END
> <DATASOURCE_REGID> (45)
UALIB-660
> <SMILES_RDKIT_2019.09.2> (45)
COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O)O[C@@H]1CC(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (45)
InChI=1S/C18H32O7/c1-14(19)6-4-3-5-7-15-8-9-16(17(25-15)12-18(20)21)24-13-23-11-10-22-2/h5,7,14-17,19H,3-4,6,8-13H2,1-2H3,(H,20,21)/b7-5+/t14-,15-,16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (45)
[6-(6-Hydroxyhept-1-enyl)-3-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetic acid
> <SUBSTANCE_COMMENT> (45)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (45)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 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
-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
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -4.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 0
4 5 1 6
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 6
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
12 24 1 0
23 1 1 0
24 1 1 0
M END
> <DATASOURCE_REGID> (46)
UALIB-661
> <SMILES_RDKIT_2019.09.2> (46)
COCCOCO[C@@H]1CC[C@H]2/C=C\CCC[C@@H](C)OC(=O)C[C@H]1O2
> <INCHI_1.05_RDKIT_2019.09.2> (46)
InChI=1S/C18H30O6/c1-14-6-4-3-5-7-15-8-9-16(22-13-21-11-10-20-2)17(24-15)12-18(19)23-14/h5,7,14-17H,3-4,6,8-13H2,1-2H3/b7-5-/t14-,15-,16-,17-/m1/s1
> <SUBSTANCE_SYNONYM> (46)
14-(2-Methoxyethoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
> <SUBSTANCE_COMMENT> (46)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (46)
https://ir.ua.edu/handle/123456789/951
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 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
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -4.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 0
4 5 1 6
4 6 1 0
6 7 1 6
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
6 18 1 0
17 1 1 0
18 1 1 0
M END
> <DATASOURCE_REGID> (47)
UALIB-662
> <SMILES_RDKIT_2019.09.2> (47)
C[C@@H]1CCC/C=C\[C@@H]2CC[C@@H](O)[C@@H](CC(=O)O1)O2
> <INCHI_1.05_RDKIT_2019.09.2> (47)
InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4-/t10-,11-,12-,13-/m1/s1
> <SUBSTANCE_SYNONYM> (47)
(+)-Aspergillide B
> <SUBSTANCE_COMMENT> (47)
Hendrix, A.J.M. Novel methodologies via the catalytic carbocupration of alkynoates and the total synthesis of (+)-aspergillide B. Ph.D. Thesis, The University of Alabama, 2010.
> <SUBSTANCE_URL> (47)
https://ir.ua.edu/handle/123456789/951
$$$$
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