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RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
-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 -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
0.0000 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
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 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
M END
> <DATASOURCE_REGID> (1)
UALIB-1577
> <SMILES_RDKIT_2019.09.2> (1)
CCC(OC)/C(C)=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C8H14O3/c1-4-7(11-3)6(2)5-8(9)10/h5,7H,4H2,1-3H3,(H,9,10)/b6-5+
> <SUBSTANCE_COMMENT> (1)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
M END
> <DATASOURCE_REGID> (2)
UALIB-1578
> <SMILES_RDKIT_2019.09.2> (2)
CCC(O)/C(C)=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C7H12O3/c1-3-6(8)5(2)4-7(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)/b5-4+
> <SUBSTANCE_COMMENT> (2)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
3 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-1579
> <SMILES_RDKIT_2019.09.2> (3)
C=CCOC(CC)/C(C)=C/C
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C10H18O/c1-5-8-11-10(7-3)9(4)6-2/h5-6,10H,1,7-8H2,2-4H3/b9-6+
> <SUBSTANCE_COMMENT> (3)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
6 15 1 0
15 16 1 0
15 17 2 0
14 9 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-1580
> <SMILES_RDKIT_2019.09.2> (4)
CC/C=C(\C)C(SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C14H18O2S/c1-3-7-11(2)13(14(15)16)17-10-12-8-5-4-6-9-12/h4-9,13H,3,10H2,1-2H3,(H,15,16)/b11-7+
> <SUBSTANCE_COMMENT> (4)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
5 14 1 0
14 15 1 0
14 16 2 0
13 8 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1581
> <SMILES_RDKIT_2019.09.2> (5)
CC(C)=CC(SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C13H16O2S/c1-10(2)8-12(13(14)15)16-9-11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3,(H,14,15)
> <SUBSTANCE_COMMENT> (5)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
M END
> <DATASOURCE_REGID> (6)
UALIB-1582
> <SMILES_RDKIT_2019.09.2> (6)
C=CCOC(C)(C)/C=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C9H14O3/c1-4-7-12-9(2,3)6-5-8(10)11/h4-6H,1,7H2,2-3H3,(H,10,11)/b6-5+
> <SUBSTANCE_COMMENT> (6)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1583
> <SMILES_RDKIT_2019.09.2> (7)
COC(C)(C)/C=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C7H12O3/c1-7(2,10-3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+
> <SUBSTANCE_COMMENT> (7)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1584
> <SMILES_RDKIT_2019.09.2> (8)
CC(C)(O)/C=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C6H10O3/c1-6(2,9)4-3-5(7)8/h3-4,9H,1-2H3,(H,7,8)/b4-3+
> <SUBSTANCE_COMMENT> (8)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
12.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 3
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
10 19 1 0
19 20 1 0
19 21 2 0
18 13 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1585
> <SMILES_RDKIT_2019.09.2> (9)
CC(C)=CCCC(C)=CC(SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C18H24O2S/c1-14(2)8-7-9-15(3)12-17(18(19)20)21-13-16-10-5-4-6-11-16/h4-6,8,10-12,17H,7,9,13H2,1-3H3,(H,19,20)
> <SUBSTANCE_COMMENT> (9)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
8 10 1 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1586
> <SMILES_RDKIT_2019.09.2> (10)
COC(C)(/C=C/C(=O)O)CCC=C(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C12H20O3/c1-10(2)6-5-8-12(3,15-4)9-7-11(13)14/h6-7,9H,5,8H2,1-4H3,(H,13,14)/b9-7+
> <SUBSTANCE_COMMENT> (10)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
-7.2452 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
7 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1587
> <SMILES_RDKIT_2019.09.2> (11)
C=CCOC(C)(/C=C/C(=O)O)CCC=C(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C14H22O3/c1-5-11-17-14(4,10-8-13(15)16)9-6-7-12(2)3/h5,7-8,10H,1,6,9,11H2,2-4H3,(H,15,16)/b10-8+
> <SUBSTANCE_COMMENT> (11)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
-7.2452 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1588
> <SMILES_RDKIT_2019.09.2> (12)
CC(C)=CCCC(C)(O)/C=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C11H18O3/c1-9(2)5-4-7-11(3,14)8-6-10(12)13/h5-6,8,14H,4,7H2,1-3H3,(H,12,13)/b8-6+
> <SUBSTANCE_COMMENT> (12)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
10 19 1 0
19 20 1 0
19 21 2 0
9 4 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1589
> <SMILES_RDKIT_2019.09.2> (13)
CC(=CC1=CC=CC=C1)C(SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C18H18O2S/c1-14(12-15-8-4-2-5-9-15)17(18(19)20)21-13-16-10-6-3-7-11-16/h2-12,17H,13H2,1H3,(H,19,20)
> <SUBSTANCE_COMMENT> (13)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
3 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1590
> <SMILES_RDKIT_2019.09.2> (14)
C=C(CC1=CC=CC=C1)C(OC)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C12H14O3/c1-9(11(15-2)12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)
> <SUBSTANCE_COMMENT> (14)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
4 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1591
> <SMILES_RDKIT_2019.09.2> (15)
C=CCOC(C(=C)CC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C14H16O3/c1-3-9-17-13(14(15)16)11(2)10-12-7-5-4-6-8-12/h3-8,13H,1-2,9-10H2,(H,15,16)
> <SUBSTANCE_COMMENT> (15)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
40 40 0 0 0 0 0 0 0 0999 V2000
12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 -3.8971 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 S 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
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 O 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 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 7.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 11.3923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 13.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 13.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 12.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 13.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
18 20 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
29 38 1 0
38 39 1 0
38 40 2 0
17 12 1 0
37 32 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1592
> <SMILES_RDKIT_2019.09.2> (16)
C=C(CCCCCC)C(SCC1=CC=CC=C1)C(=O)O.CCCCCC=C(C)C(SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/2C17H24O2S/c2*1-3-4-5-7-10-14(2)16(17(18)19)20-13-15-11-8-6-9-12-15/h6,8-12,16H,3-5,7,13H2,1-2H3,(H,18,19);6,8-9,11-12,16H,2-5,7,10,13H2,1H3,(H,18,19)
> <SUBSTANCE_COMMENT> (16)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
12 14 2 0
M END
> <DATASOURCE_REGID> (17)
UALIB-1593
> <SMILES_RDKIT_2019.09.2> (17)
C=C(CCCCCC)C(OC)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C11H20O3/c1-4-5-6-7-8-9(2)10(14-3)11(12)13/h10H,2,4-8H2,1,3H3,(H,12,13)
> <SUBSTANCE_COMMENT> (17)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
9 14 1 0
14 15 1 0
14 16 2 0
M END
> <DATASOURCE_REGID> (18)
UALIB-1594
> <SMILES_RDKIT_2019.09.2> (18)
C=CCOC(C(=C)CCCCCC)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C13H22O3/c1-4-6-7-8-9-11(3)12(13(14)15)16-10-5-2/h5,12H,2-4,6-10H2,1H3,(H,14,15)
> <SUBSTANCE_COMMENT> (18)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
11 13 2 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1595
> <SMILES_RDKIT_2019.09.2> (19)
CCCCC/C=C/C(OC)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C10H18O3/c1-3-4-5-6-7-8-9(13-2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/b8-7+
> <SUBSTANCE_COMMENT> (19)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 1 0
13 15 2 0
M END
> <DATASOURCE_REGID> (20)
UALIB-1596
> <SMILES_RDKIT_2019.09.2> (20)
C=CCOC(/C=C/CCCCC)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(12(13)14)15-10-4-2/h4,8-9,11H,2-3,5-7,10H2,1H3,(H,13,14)/b9-8+
> <SUBSTANCE_COMMENT> (20)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
8 17 1 0
17 18 1 0
17 19 2 0
16 11 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1597
> <SMILES_RDKIT_2019.09.2> (21)
CCCCCC/C=C(\SCC1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C16H22O2S/c1-2-3-4-5-9-12-15(16(17)18)19-13-14-10-7-6-8-11-14/h6-8,10-12H,2-5,9,13H2,1H3,(H,17,18)/b15-12-
> <SUBSTANCE_COMMENT> (21)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
3 12 1 0
12 13 1 0
12 14 2 0
11 6 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1598
> <SMILES_RDKIT_2019.09.2> (22)
COC(/C=C/C1=CC=CC=C1)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C11H12O3/c1-14-10(11(12)13)8-7-9-5-3-2-4-6-9/h2-8,10H,1H3,(H,12,13)/b8-7+
> <SUBSTANCE_COMMENT> (22)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
12 7 1 0
20 15 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-1599
> <SMILES_RDKIT_2019.09.2> (23)
O=C(O)C(/C=C/C1=CC=CC=C1)SCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C17H16O2S/c18-17(19)16(12-11-14-7-3-1-4-8-14)20-13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,18,19)/b12-11+
> <SUBSTANCE_COMMENT> (23)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
M END
> <DATASOURCE_REGID> (24)
UALIB-1600
> <SMILES_RDKIT_2019.09.2> (24)
CCCCCC(O)/C=C/C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6+
> <SUBSTANCE_COMMENT> (24)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-1601
> <SMILES_RDKIT_2019.09.2> (25)
O=C(O)CCC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
> <SUBSTANCE_COMMENT> (25)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 11.1423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 10.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-1602
> <SMILES_RDKIT_2019.09.2> (26)
CC(C)(C)OC(=O)CC(=O)C[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C10H15Cl3O4/c1-9(2,3)17-8(16)5-6(14)4-7(15)10(11,12)13/h7,15H,4-5H2,1-3H3/t7-/m1/s1
> <SUBSTANCE_COMMENT> (26)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -5.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 -3.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-1603
> <SMILES_RDKIT_2019.09.2> (27)
CON(C)C(=O)C[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C6H10Cl3NO3/c1-10(13-2)5(12)3-4(11)6(7,8)9/h4,11H,3H2,1-2H3/t4-/m1/s1
> <SUBSTANCE_COMMENT> (27)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.8481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 -3.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
2 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
11 6 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-1604
> <SMILES_RDKIT_2019.09.2> (28)
O=C(C[C@@H](O)C(Cl)(Cl)Cl)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C10H9Cl3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,9,15H,6H2/t9-/m1/s1
> <SUBSTANCE_COMMENT> (28)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 -0.5490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-1605
> <SMILES_RDKIT_2019.09.2> (29)
CCCCC(=O)C[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C8H13Cl3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h7,13H,2-5H2,1H3/t7-/m1/s1
> <SUBSTANCE_COMMENT> (29)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 11.1423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 10.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 6
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-1606
> <SMILES_RDKIT_2019.09.2> (30)
CC(C)(C)OC(=O)C[C@@H](O)C[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C10H17Cl3O4/c1-9(2,3)17-8(16)5-6(14)4-7(15)10(11,12)13/h6-7,14-15H,4-5H2,1-3H3/t6-,7+/m0/s1
> <SUBSTANCE_COMMENT> (30)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 11.1423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 10.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 1
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1607
> <SMILES_RDKIT_2019.09.2> (31)
CC(C)(C)OC(=O)C[C@H](O)C[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C10H17Cl3O4/c1-9(2,3)17-8(16)5-6(14)4-7(15)10(11,12)13/h6-7,14-15H,4-5H2,1-3H3/t6-,7-/m1/s1
> <SUBSTANCE_COMMENT> (31)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.4022 -7.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 -6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -4.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -6.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 12 1 0
12 13 1 0
13 14 2 0
13 2 1 0
11 6 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-1608
> <SMILES_RDKIT_2019.09.2> (32)
O=C1O[C@@H](CC2=CC=CC=C2)C[C@@H]1O
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C11H12O3/c12-10-7-9(14-11(10)13)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1
> <SUBSTANCE_COMMENT> (32)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
M END
> <DATASOURCE_REGID> (33)
UALIB-1609
> <SMILES_RDKIT_2019.09.2> (33)
CC(C)(C)[Si](C)(C)OCCCCC=O
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C11H24O2Si/c1-11(2,3)14(4,5)13-10-8-6-7-9-12/h9H,6-8,10H2,1-5H3
> <SUBSTANCE_COMMENT> (33)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
18 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 8.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 7.9952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-1610
> <SMILES_RDKIT_2019.09.2> (34)
CC(C)(C)[Si](C)(C)OCCCCC(=O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C12H23Cl3O2Si/c1-11(2,3)18(4,5)17-9-7-6-8-10(16)12(13,14)15/h6-9H2,1-5H3
> <SUBSTANCE_COMMENT> (34)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
18 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 8.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 7.9952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-1611
> <SMILES_RDKIT_2019.09.2> (35)
CC(C)(C)[Si](C)(C)OCCCC[C@@H](O)C(Cl)(Cl)Cl
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C12H25Cl3O2Si/c1-11(2,3)18(4,5)17-9-7-6-8-10(16)12(13,14)15/h10,16H,6-9H2,1-5H3/t10-/m1/s1
> <SUBSTANCE_COMMENT> (35)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 2 1 6
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 4 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-1612
> <SMILES_RDKIT_2019.09.2> (36)
O=C(O)[C@@H]1CCCCO1
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m0/s1
> <SUBSTANCE_COMMENT> (36)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
5 3 1 6
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 5 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1613
> <SMILES_RDKIT_2019.09.2> (37)
COC(=O)[C@@H]1CCCCO1
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C7H12O3/c1-9-7(8)6-4-2-3-5-10-6/h6H,2-5H2,1H3/t6-/m0/s1
> <SUBSTANCE_COMMENT> (37)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
6.5218 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 -5.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
7 2 1 0
16 9 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1614
> <SMILES_RDKIT_2019.09.2> (38)
CC1=CC(=O)/C(=C/C2=CC(O)=C(O)C=C2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C12H10O4/c1-7-4-11(15)12(16-7)6-8-2-3-9(13)10(14)5-8/h2-6,13-14H,1H3/b12-6-
> <SUBSTANCE_COMMENT> (38)
Shamshina, J. New synthetic applications of the trichloromethylcarbinols synthesis of small molecule natural products. Ph.D. Thesis, The University of Alabama, 2008.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2673791
$$$$
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