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<
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (1)
UALIB-1440
> <SMILES_RDKIT_2019.09.2> (1)
CO[C@H]1CCC2=CC(=O)CC[C@@]21C
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-4-10(11)13-2/h7,10H,3-6H2,1-2H3/t10-,11-/m0/s1
> <SUBSTANCE_COMMENT> (1)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 2 1 0
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M END
> <DATASOURCE_REGID> (2)
UALIB-1441
> <SMILES_RDKIT_2019.09.2> (2)
C[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C13H22O2Si/c1-13-8-7-11(14)9-10(13)5-6-12(13)15-16(2,3)4/h9,12H,5-8H2,1-4H3/t12-,13-/m0/s1
> <SUBSTANCE_COMMENT> (2)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (3)
UALIB-1442
> <SMILES_RDKIT_2019.09.2> (3)
COCO[C@H]1CCC2=CC(=O)CC[C@@]21C
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C12H18O3/c1-12-6-5-10(13)7-9(12)3-4-11(12)15-8-14-2/h7,11H,3-6,8H2,1-2H3/t11-,12-/m0/s1
> <SUBSTANCE_COMMENT> (3)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-4.7311 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 7 1 0
23 18 1 0
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M END
> <DATASOURCE_REGID> (4)
UALIB-1443
> <SMILES_RDKIT_2019.09.2> (4)
CC(C)(C)[Si](O[C@H]1CCC2=CC(=O)CC[C@@]21C)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C26H32O2Si/c1-25(2,3)29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)28-24-16-15-20-19-21(27)17-18-26(20,24)4/h5-14,19,24H,15-18H2,1-4H3/t24-,26-/m0/s1
> <SUBSTANCE_COMMENT> (4)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 15 1 0
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16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
8 2 1 0
20 15 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1444
> <SMILES_RDKIT_2019.09.2> (5)
C[C@]12CCC(=O)C=C1CC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t15-,17-/m0/s1
> <SUBSTANCE_COMMENT> (5)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 0
13 14 1 6
13 4 1 0
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M END
> <DATASOURCE_REGID> (6)
UALIB-1445
> <SMILES_RDKIT_2019.09.2> (6)
C[C@]12CCC(=O)C=C1CC[C@@H]2OC=O
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C11H14O3/c1-11-5-4-9(13)6-8(11)2-3-10(11)14-7-12/h6-7,10H,2-5H2,1H3/t10-,11-/m0/s1
> <SUBSTANCE_COMMENT> (6)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
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1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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15 16 2 0
16 17 1 0
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17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
7 2 1 0
21 12 1 0
21 15 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1446
> <SMILES_RDKIT_2019.09.2> (7)
CC1=CC=C(S(=O)(=O)O[C@H]2CCC3=CC(=O)CC[C@@]32C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C17H20O4S/c1-12-3-6-15(7-4-12)22(19,20)21-16-8-5-13-11-14(18)9-10-17(13,16)2/h3-4,6-7,11,16H,5,8-10H2,1-2H3/t16-,17-/m0/s1
> <SUBSTANCE_COMMENT> (7)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
8 2 1 0
18 13 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1447
> <SMILES_RDKIT_2019.09.2> (8)
C[C@]12C=CC(=O)C=C1CC[C@@H]2OC1CCCCO1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C15H20O3/c1-15-8-7-12(16)10-11(15)5-6-13(15)18-14-4-2-3-9-17-14/h7-8,10,13-14H,2-6,9H2,1H3/t13-,14?,15-/m0/s1
> <SUBSTANCE_COMMENT> (8)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 14 1 0
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8 2 1 0
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M END
> <DATASOURCE_REGID> (9)
UALIB-1448
> <SMILES_RDKIT_2019.09.2> (9)
C[C@]12C=CC(=O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C16H26O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h7-8,11,15H,5-6,9-10,12H2,1-4H3/t15-,16-/m0/s1
> <SUBSTANCE_COMMENT> (9)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-4.7311 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -6.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -5.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 1
5 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
5 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
16 7 1 0
23 18 1 0
29 24 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1449
> <SMILES_RDKIT_2019.09.2> (10)
CC(C)(C)[Si](O[C@H]1CCC2=CC(=O)C=C[C@@]21C)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C26H30O2Si/c1-25(2,3)29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)28-24-16-15-20-19-21(27)17-18-26(20,24)4/h5-14,17-19,24H,15-16H2,1-4H3/t24-,26-/m0/s1
> <SUBSTANCE_COMMENT> (10)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
8 2 1 0
20 15 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1450
> <SMILES_RDKIT_2019.09.2> (11)
C[C@]12C=CC(=O)C=C1CC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C17H16O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,9-11,15H,7-8H2,1H3/t15-,17-/m0/s1
> <SUBSTANCE_COMMENT> (11)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-4.1994 -10.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -4.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
12 11 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 1 6
7 2 1 0
21 12 1 0
21 15 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1451
> <SMILES_RDKIT_2019.09.2> (12)
CC1=CC=C(S(=O)(=O)O[C@H]2CCC3=CC(=O)C=C[C@@]32C)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C17H18O4S/c1-12-3-6-15(7-4-12)22(19,20)21-16-8-5-13-11-14(18)9-10-17(13,16)2/h3-4,6-7,9-11,16H,5,8H2,1-2H3/t16-,17-/m0/s1
> <SUBSTANCE_COMMENT> (12)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 5 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1452
> <SMILES_RDKIT_2019.09.2> (13)
CC1=CC=C(O)C=C1CCC=O
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C10H12O2/c1-8-4-5-10(12)7-9(8)3-2-6-11/h4-7,12H,2-3H2,1H3
> <SUBSTANCE_COMMENT> (13)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 5 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1453
> <SMILES_RDKIT_2019.09.2> (14)
CC1=CC=C(O)C=C1/C=C/C=O
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C10H10O2/c1-8-4-5-10(12)7-9(8)3-2-6-11/h2-7,12H,1H3/b3-2+
> <SUBSTANCE_COMMENT> (14)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 6
13 4 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1454
> <SMILES_RDKIT_2019.09.2> (15)
C[C@]12C=CC(=O)C=C1CC[C@@H]2OC=O
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C11H12O3/c1-11-5-4-9(13)6-8(11)2-3-10(11)14-7-12/h4-7,10H,2-3H2,1H3/t10-,11-/m0/s1
> <SUBSTANCE_COMMENT> (15)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
8 2 1 0
21 16 1 0
12 2 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1455
> <SMILES_RDKIT_2019.09.2> (16)
C[C@]12CCC(=O)C=C1CCC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/t16-,18-/m0/s1
> <SUBSTANCE_COMMENT> (16)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
8 2 1 0
21 16 1 0
12 2 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-1456
> <SMILES_RDKIT_2019.09.2> (17)
C[C@]12C=CC(=O)C=C1CCC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C18H18O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3/t16-,18-/m0/s1
> <SUBSTANCE_COMMENT> (17)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 6 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-1457
> <SMILES_RDKIT_2019.09.2> (18)
CC1=CC=C(O)C=C1CCCC=O
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C11H14O2/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h5-8,13H,2-4H2,1H3
> <SUBSTANCE_COMMENT> (18)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
48 54 0 0 0 0 0 0 0 0999 V2000
-0.7204 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1204 3.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5241 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 14.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 15.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 16.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 18.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 19.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 18.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 15.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 16.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 13.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 11.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 10.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 11.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 10.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 8.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 8.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 7.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 8.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 7.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 5.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 12.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 12.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 2 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
13 23 1 0
23 24 1 6
25 26 1 0
26 27 1 1
27 28 1 0
28 29 1 0
28 30 2 0
26 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 6
38 39 1 0
39 40 2 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
37 47 1 0
47 48 1 6
10 1 1 0
23 10 1 0
25 34 1 1
47 34 1 0
23 1 1 0
47 25 1 0
22 17 1 0
46 41 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1458
> <SMILES_RDKIT_2019.09.2> (19)
CC(=O)O[C@@H]1C(=O)C[C@@H]2C13CC[C@H](OC(=O)C1=CC=CC=C1)[C@@]23C.CC(=O)O[C@H]1C(=O)CC23CC[C@H](OC(=O)C4=CC=CC=C4)[C@@]2(C)[C@H]13
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/2C19H20O5/c1-11(20)23-16-13(21)10-14-18(2)15(8-9-19(14,16)18)24-17(22)12-6-4-3-5-7-12;1-11(20)23-15-13(21)10-19-9-8-14(18(19,2)16(15)19)24-17(22)12-6-4-3-5-7-12/h2*3-7,14-16H,8-10H2,1-2H3/t14-,15-,16+,18+,19?;14-,15-,16-,18-,19?/m00/s1
> <SUBSTANCE_COMMENT> (19)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.1328 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 10.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 10.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
11 2 1 0
20 15 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-1459
> <SMILES_RDKIT_2019.09.2> (20)
CC1=C2CC(=O)C=C2CC[C@@H]1OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C17H16O3/c1-11-15-10-14(18)9-13(15)7-8-16(11)20-17(19)12-5-3-2-4-6-12/h2-6,9,16H,7-8,10H2,1H3/t16-/m0/s1
> <SUBSTANCE_COMMENT> (20)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 4.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 9.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 3.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
9 19 1 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
6 1 1 0
18 13 1 0
19 1 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1460
> <SMILES_RDKIT_2019.09.2> (21)
CC(=O)O[C@]1(C)[C@@H](OC(=O)C2=CC=CC=C2)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C19H20O5/c1-12(20)24-19(2)16-11-15(21)10-14(16)8-9-17(19)23-18(22)13-6-4-3-5-7-13/h3-7,10,16-17H,8-9,11H2,1-2H3/t16-,17+,19+/m1/s1
> <SUBSTANCE_COMMENT> (21)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 4.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 9.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
9 19 1 0
19 20 1 6
19 21 1 0
6 1 1 0
18 13 1 0
19 1 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1461
> <SMILES_RDKIT_2019.09.2> (22)
C[C@@]1(O)[C@@H](OC(=O)C2=CC=CC=C2)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C17H18O4/c1-17(20)14-10-13(18)9-12(14)7-8-15(17)21-16(19)11-5-3-2-4-6-11/h2-6,9,14-15,20H,7-8,10H2,1H3/t14-,15+,17+/m1/s1
> <SUBSTANCE_COMMENT> (22)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
48 52 0 0 0 0 0 0 0 0999 V2000
-0.7204 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 1.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 3.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6943 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6213 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2315 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4815 4.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2315 6.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4815 7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7315 6.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7232 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7269 4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0351 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7361 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6177 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3095 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0960 -1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2527 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0392 -4.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1960 -5.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9825 -6.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1393 -7.8704 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
6.6475 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6311 -7.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2961 -9.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3095 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8177 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
13 23 1 0
23 24 1 6
25 26 1 0
26 27 1 1
27 28 1 0
28 29 1 0
28 30 2 0
26 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 6
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
37 47 1 0
47 48 1 6
10 1 1 0
23 10 1 0
25 34 1 1
47 34 1 0
23 1 1 0
47 25 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-1462
> <SMILES_RDKIT_2019.09.2> (23)
CC(=O)O[C@@H]1C(=O)C[C@@H]2C13CC[C@H](OCOCC[Si](C)(C)C)[C@@]23C.CC(=O)O[C@H]1C(=O)CC23CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)[C@H]13
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/2C18H30O5Si/c1-12(19)23-16-13(20)10-14-17(2)15(6-7-18(14,16)17)22-11-21-8-9-24(3,4)5;1-12(19)23-15-13(20)10-18-7-6-14(17(18,2)16(15)18)22-11-21-8-9-24(3,4)5/h2*14-16H,6-11H2,1-5H3/t14-,15-,16+,17+,18?;14-,15-,16-,17-,18?/m00/s1
> <SUBSTANCE_COMMENT> (23)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 24 0 0 0 0 0 0 0 0999 V2000
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
5 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-1463
> <SMILES_RDKIT_2019.09.2> (24)
CC(=O)OC(CCC1=CC(O)=CC=C1C)OCOCC[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C18H30O5Si/c1-14-6-8-17(20)12-16(14)7-9-18(23-15(2)19)22-13-21-10-11-24(3,4)5/h6,8,12,18,20H,7,9-11,13H2,1-5H3
> <SUBSTANCE_COMMENT> (24)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -0.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 2.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6717 2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5534 3.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0452 3.7634 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-9.2020 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8884 2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5370 3.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -3.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -5.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
8 18 1 0
18 19 1 1
18 20 1 0
5 21 1 1
21 22 1 0
22 23 1 0
22 24 2 0
18 1 1 0
20 1 1 0
20 5 1 6
M END
> <DATASOURCE_REGID> (25)
UALIB-1464
> <SMILES_RDKIT_2019.09.2> (25)
CC(=O)O[C@@]12CC[C@H](OCOCC[Si](C)(C)C)[C@@]3(C)[C@@H]1[C@H]3C(=O)C2
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C18H30O5Si/c1-12(19)23-18-7-6-14(22-11-21-8-9-24(3,4)5)17(2)15(16(17)18)13(20)10-18/h14-16H,6-11H2,1-5H3/t14-,15+,16-,17+,18+/m0/s1
> <SUBSTANCE_COMMENT> (25)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.1328 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 7.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 10.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 11.0972 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.8134 12.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 9.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 12.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
11 2 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-1465
> <SMILES_RDKIT_2019.09.2> (26)
CC1=C2CC(=O)C=C2CC[C@@H]1OCOCC[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C16H26O3Si/c1-12-15-10-14(17)9-13(15)5-6-16(12)19-11-18-7-8-20(2,3)4/h9,16H,5-8,10-11H2,1-4H3/t16-/m0/s1
> <SUBSTANCE_COMMENT> (26)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 7.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 9.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 9.4767 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.3433 10.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 8.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 9.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 3.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
9 19 1 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
6 1 1 0
19 1 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-1466
> <SMILES_RDKIT_2019.09.2> (27)
CC(=O)O[C@]1(C)[C@@H](OCOCC[Si](C)(C)C)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C18H30O5Si/c1-13(19)23-18(2)16-11-15(20)10-14(16)6-7-17(18)22-12-21-8-9-24(3,4)5/h10,16-17H,6-9,11-12H2,1-5H3/t16-,17+,18+/m1/s1
> <SUBSTANCE_COMMENT> (27)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
66 74 0 0 0 0 0 0 0 0999 V2000
-4.5381 1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0599 3.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0599 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4302 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6437 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -3.1235 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.5972 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -4.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -4.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -5.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 -6.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -7.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 -6.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 -5.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 -4.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 13.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 15.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9563 16.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 17.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 19.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4272 17.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 14.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0599 15.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 13.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 12.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 11.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 10.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 11.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 10.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 8.9230 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.5972 9.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 7.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 8.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 10.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 10.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 7.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 6.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 4.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 5.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 6.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 7.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 10.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 8.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 12.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 12.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
13 32 1 0
32 33 1 1
34 35 1 0
35 36 1 6
36 37 1 0
37 38 1 0
37 39 2 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 1
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
48 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
48 61 1 0
61 62 1 0
61 63 1 0
61 64 1 0
46 65 1 0
65 66 1 1
10 1 1 0
32 10 1 0
34 43 1 6
65 43 1 0
32 1 1 0
65 34 1 0
21 16 1 0
27 22 1 0
54 49 1 0
60 55 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-1467
> <SMILES_RDKIT_2019.09.2> (28)
CC(=O)O[C@@H]1C(=O)C[C@@H]2C13CC[C@H](O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)[C@@]23C.CC(=O)O[C@H]1C(=O)CC23CC[C@H](O[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)[C@@]2(C)[C@H]13
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/2C28H34O4Si/c1-19(29)31-25-22(30)18-23-27(5)24(16-17-28(23,25)27)32-33(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21;1-19(29)31-24-22(30)18-28-17-16-23(27(28,5)25(24)28)32-33(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h2*6-15,23-25H,16-18H2,1-5H3/t23-,24-,25+,27+,28?;23-,24-,25-,27-,28?/m00/s1
> <SUBSTANCE_COMMENT> (28)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
-3.6496 -3.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -5.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 -3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -3.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -4.5474 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.9338 -3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 -3.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -5.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -7.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -8.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 -8.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -5.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 -5.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -6.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -6.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -5.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 -7.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6893 -5.2510 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
3 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 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
9 28 1 0
28 29 1 6
6 30 1 6
30 31 1 0
31 32 1 0
31 33 2 0
6 1 1 0
17 12 1 0
23 18 1 0
28 1 1 0
28 2 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-1468
> <SMILES_RDKIT_2019.09.2> (29)
CC(=O)O[C@]12CC[C@H](O[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)[C@]3(C)C(C(=O)C1)[C@@H]32
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C28H34O4Si/c1-19(29)31-28-17-16-23(27(5)24(25(27)28)22(30)18-28)32-33(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,23-25H,16-18H2,1-5H3/t23-,24?,25-,27+,28+/m0/s1
> <SUBSTANCE_COMMENT> (29)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-3.7527 6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 6.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 7.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7399 8.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.7934 4.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 2.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 3.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 5.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 5.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 7.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 8.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 7.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 8.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 4.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 4.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 3.1477 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
9 28 1 0
28 29 1 6
28 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
6 1 1 0
17 12 1 0
23 18 1 0
28 1 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-1469
> <SMILES_RDKIT_2019.09.2> (30)
CC(=O)O[C@]1(C)[C@@H](O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C28H34O4Si/c1-20(29)31-28(5)25-19-22(30)18-21(25)16-17-26(28)32-33(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,25-26H,16-17,19H2,1-5H3/t25-,26+,28+/m1/s1
> <SUBSTANCE_COMMENT> (30)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
50 56 0 0 0 0 0 0 0 0999 V2000
-0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -3.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 -3.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 -2.5380 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
-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
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 8.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 6.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 5.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 5.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 6.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 7.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 6.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 9.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 9.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 10.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 13.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 13.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 13.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 10.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 10.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 8.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
14 24 1 0
24 25 1 1
26 27 1 0
27 28 1 6
28 29 1 0
29 30 1 0
29 31 2 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 1
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
39 49 1 0
49 50 1 1
10 1 1 0
24 10 1 0
26 35 1 6
49 35 1 0
24 1 1 0
49 26 1 0
23 18 1 0
48 43 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1470
> <SMILES_RDKIT_2019.09.2> (31)
CC(=O)O[C@@H]1C(=O)C[C@@H]2C13CCC[C@H](OC(=O)C1=CC=CC=C1)[C@@]23C.CC(=O)O[C@H]1C(=O)CC23CCC[C@H](OC(=O)C4=CC=CC=C4)[C@@]2(C)[C@H]13
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/2C20H22O5/c1-12(21)24-17-14(22)11-15-19(2)16(9-6-10-20(15,17)19)25-18(23)13-7-4-3-5-8-13;1-12(21)24-16-14(22)11-20-10-6-9-15(19(20,2)17(16)20)25-18(23)13-7-4-3-5-8-13/h2*3-5,7-8,15-17H,6,9-11H2,1-2H3/t15-,16-,17+,19+,20?;15-,16-,17-,19-,20?/m00/s1
> <SUBSTANCE_COMMENT> (31)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 5.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 6.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 7.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 9.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 10.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 10.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 8.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 7.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 3.9598 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
10 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
23 24 1 0
23 25 2 0
6 1 1 0
19 14 1 0
20 1 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-1471
> <SMILES_RDKIT_2019.09.2> (32)
CC(=O)O[C@]1(C)[C@@H](OC(=O)C2=CC=CC=C2)CCCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C20H22O5/c1-13(21)25-20(2)17-12-16(22)11-15(17)9-6-10-18(20)24-19(23)14-7-4-3-5-8-14/h3-5,7-8,11,17-18H,6,9-10,12H2,1-2H3/t17-,18+,20+/m1/s1
> <SUBSTANCE_COMMENT> (32)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 5.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 5.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 3.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 6.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 6.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 7.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 8.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 8.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 7.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
10 20 1 0
20 21 1 6
20 22 1 0
6 1 1 0
19 14 1 0
20 1 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-1472
> <SMILES_RDKIT_2019.09.2> (33)
C[C@@]1(O)[C@@H](OC(=O)C2=CC=CC=C2)CCCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C18H20O4/c1-18(21)15-11-14(19)10-13(15)8-5-9-16(18)22-17(20)12-6-3-2-4-7-12/h2-4,6-7,10,15-16,21H,5,8-9,11H2,1H3/t15-,16+,18+/m1/s1
> <SUBSTANCE_COMMENT> (33)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
-6.2284 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 1.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
5 3 1 6
5 6 1 0
6 7 1 0
7 8 1 1
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 16 1 1
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
14 5 1 0
24 19 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-1473
> <SMILES_RDKIT_2019.09.2> (34)
COC(=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C19H20O5/c1-19-11-14(18(22)23-2)15(20)10-13(19)8-9-16(19)24-17(21)12-6-4-3-5-7-12/h3-7,10,14,16H,8-9,11H2,1-2H3/t14-,16+,19+/m1/s1
> <SUBSTANCE_COMMENT> (34)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
-6.2284 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 1.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 1
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 16 1 1
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
14 5 1 0
24 19 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-1474
> <SMILES_RDKIT_2019.09.2> (35)
COC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C19H18O5/c1-19-11-14(18(22)23-2)15(20)10-13(19)8-9-16(19)24-17(21)12-6-4-3-5-7-12/h3-7,10-11,16H,8-9H2,1-2H3/t16-,19-/m0/s1
> <SUBSTANCE_COMMENT> (35)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 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 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -1.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 6
3 4 2 0
3 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
14 15 1 0
15 16 2 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
13 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 1 0
26 28 2 0
1 10 1 1
22 17 1 0
23 1 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-1475
> <SMILES_RDKIT_2019.09.2> (36)
COC(=O)[C@H]1C(=O)C=C2CC[C@H](OC(=O)C3=CC=CC=C3)[C@@](C)(OC(C)=O)[C@@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C21H22O7/c1-12(22)28-21(2)16(27-19(24)13-7-5-4-6-8-13)10-9-14-11-15(23)17(18(14)21)20(25)26-3/h4-8,11,16-18H,9-10H2,1-3H3/t16-,17-,18-,21+/m0/s1
> <SUBSTANCE_COMMENT> (36)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 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 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 6
3 4 2 0
3 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
14 15 1 0
15 16 2 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
13 23 1 0
23 24 1 1
23 25 1 0
1 10 1 1
22 17 1 0
23 1 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1476
> <SMILES_RDKIT_2019.09.2> (37)
COC(=O)[C@H]1C(=O)C=C2CC[C@H](OC(=O)C3=CC=CC=C3)[C@@](C)(O)[C@@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C19H20O6/c1-19(23)14(25-17(21)11-6-4-3-5-7-11)9-8-12-10-13(20)15(16(12)19)18(22)24-2/h3-7,10,14-16,23H,8-9H2,1-2H3/t14-,15-,16-,19+/m0/s1
> <SUBSTANCE_COMMENT> (37)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 7.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 9.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 9.4767 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.3433 10.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 8.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 9.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
9 19 1 0
19 20 1 6
19 21 1 0
6 1 1 0
19 1 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1477
> <SMILES_RDKIT_2019.09.2> (38)
C[C@@]1(O)[C@@H](OCOCC[Si](C)(C)C)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C16H28O4Si/c1-16(18)14-10-13(17)9-12(14)5-6-15(16)20-11-19-7-8-21(2,3)4/h9,14-15,18H,5-8,10-11H2,1-4H3/t14-,15+,16+/m1/s1
> <SUBSTANCE_COMMENT> (38)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
8 2 1 0
20 15 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-1478
> <SMILES_RDKIT_2019.09.2> (39)
C[C@]12CCC(=O)C=C1CC[C@H]2OC(=O)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t15-,17+/m1/s1
> <SUBSTANCE_COMMENT> (39)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (39)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6583 -6.5105 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9702 -7.9777 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
9.7730 -5.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
18 21 1 0
21 22 1 0
21 23 2 0
8 2 1 0
20 15 1 0
11 2 1 0
M CHG 2 21 1 22 -1
M END
> <DATASOURCE_REGID> (40)
UALIB-1479
> <SMILES_RDKIT_2019.09.2> (40)
C[C@]12CCC(=O)C=C1CC[C@H]2OC(=O)C1=CC=C([N+](=O)[O-])C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C17H17NO5/c1-17-9-8-14(19)10-12(17)4-7-15(17)23-16(20)11-2-5-13(6-3-11)18(21)22/h2-3,5-6,10,15H,4,7-9H2,1H3/t15-,17+/m1/s1
> <SUBSTANCE_COMMENT> (40)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (40)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6583 -6.5105 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9702 -7.9777 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
9.7730 -5.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
18 21 1 0
21 22 1 0
21 23 2 0
8 2 1 0
20 15 1 0
11 2 1 0
M CHG 2 21 1 22 -1
M END
> <DATASOURCE_REGID> (41)
UALIB-1480
> <SMILES_RDKIT_2019.09.2> (41)
C[C@]12CCC(=O)C=C1CC[C@@H]2OC(=O)C1=CC=C([N+](=O)[O-])C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C17H17NO5/c1-17-9-8-14(19)10-12(17)4-7-15(17)23-16(20)11-2-5-13(6-3-11)18(21)22/h2-3,5-6,10,15H,4,7-9H2,1H3/t15-,17-/m0/s1
> <SUBSTANCE_COMMENT> (41)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (41)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
2.2990 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 -5.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -6.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -5.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -3.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 -7.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -9.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
13 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
8 2 1 0
20 15 1 0
27 22 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-1481
> <SMILES_RDKIT_2019.09.2> (42)
C[C@]12CCC(=O)C=C1CC[C@@H]2O/C(=N/C1CCCCC1)NC1CCCCC1
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C23H36N2O2/c1-23-15-14-20(26)16-17(23)12-13-21(23)27-22(24-18-8-4-2-5-9-18)25-19-10-6-3-7-11-19/h16,18-19,21H,2-15H2,1H3,(H,24,25)/t21-,23-/m0/s1
> <SUBSTANCE_COMMENT> (42)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (42)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
8 2 1 0
12 2 1 0
M END
> <DATASOURCE_REGID> (43)
UALIB-1482
> <SMILES_RDKIT_2019.09.2> (43)
C[C@@]12C=CC(=O)C1=CC(=O)CC2
> <INCHI_1.05_RDKIT_2019.09.2> (43)
InChI=1S/C10H10O2/c1-10-4-2-7(11)6-8(10)9(12)3-5-10/h3,5-6H,2,4H2,1H3/t10-/m1/s1
> <SUBSTANCE_COMMENT> (43)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (43)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.2638 -6.1236 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
12 13 2 0
13 14 2 0
8 2 1 0
11 2 1 0
M CHG 2 13 1 14 -1
M END
> <DATASOURCE_REGID> (44)
UALIB-1483
> <SMILES_RDKIT_2019.09.2> (44)
C[C@]12CCC(=O)C=C1CC[C@@H]2N=[N+]=[N-]
> <INCHI_1.05_RDKIT_2019.09.2> (44)
InChI=1S/C10H13N3O/c1-10-5-4-8(14)6-7(10)2-3-9(10)12-13-11/h6,9H,2-5H2,1H3/t9-,10-/m0/s1
> <SUBSTANCE_COMMENT> (44)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (44)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.2638 -6.1236 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 2 0
13 14 2 0
8 2 1 0
11 2 1 0
M CHG 2 13 1 14 -1
M END
> <DATASOURCE_REGID> (45)
UALIB-1484
> <SMILES_RDKIT_2019.09.2> (45)
C[C@]12CCC(=O)C=C1CC[C@H]2N=[N+]=[N-]
> <INCHI_1.05_RDKIT_2019.09.2> (45)
InChI=1S/C10H13N3O/c1-10-5-4-8(14)6-7(10)2-3-9(10)12-13-11/h6,9H,2-5H2,1H3/t9-,10+/m1/s1
> <SUBSTANCE_COMMENT> (45)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (45)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
8 2 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (46)
UALIB-1485
> <SMILES_RDKIT_2019.09.2> (46)
C[C@]12CCC(=O)C=C1CC[C@@H]2O
> <INCHI_1.05_RDKIT_2019.09.2> (46)
InChI=1S/C10H14O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6,9,12H,2-5H2,1H3/t9-,10-/m0/s1
> <SUBSTANCE_COMMENT> (46)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (46)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
5 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
7 2 1 0
10 2 1 0
15 5 1 0
M END
> <DATASOURCE_REGID> (47)
UALIB-1486
> <SMILES_RDKIT_2019.09.2> (47)
C[C@]12CCC3(CC1=CCC2=O)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (47)
InChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2H,3-8H2,1H3/t11-/m0/s1
> <SUBSTANCE_COMMENT> (47)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (47)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1673 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5818 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4230 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2662 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7990 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0036 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 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 1
5 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
17 16 1 1
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 6
20 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
7 2 1 0
22 17 1 0
10 2 1 0
25 17 1 0
15 5 1 0
30 20 1 0
M END
> <DATASOURCE_REGID> (48)
UALIB-1487
> <SMILES_RDKIT_2019.09.2> (48)
C[C@]12CCC3(CC1=CC[C@@H]2O)OCCO3.C[C@]12CCC3(CC1=CC[C@H]2O)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (48)
InChI=1S/2C12H18O3/c2*1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2*2,10,13H,3-8H2,1H3/t10-,11+;10-,11-/m10/s1
> <SUBSTANCE_COMMENT> (48)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (48)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
8 2 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (49)
UALIB-1488
> <SMILES_RDKIT_2019.09.2> (49)
C[C@]12CCC(=O)C=C1CC[C@H]2O
> <INCHI_1.05_RDKIT_2019.09.2> (49)
InChI=1S/C10H14O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6,9,12H,2-5H2,1H3/t9-,10+/m1/s1
> <SUBSTANCE_COMMENT> (49)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (49)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-4.7311 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -6.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -5.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
5 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
5 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
16 7 1 0
23 18 1 0
29 24 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (50)
UALIB-1489
> <SMILES_RDKIT_2019.09.2> (50)
CC(C)(C)[Si](O[C@@H]1CCC2=CC(=O)CC[C@@]21C)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (50)
InChI=1S/C26H32O2Si/c1-25(2,3)29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)28-24-16-15-20-19-21(27)17-18-26(20,24)4/h5-14,19,24H,15-18H2,1-4H3/t24-,26+/m1/s1
> <SUBSTANCE_COMMENT> (50)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (50)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-4.7311 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -6.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -5.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 1
5 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
5 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
16 7 1 0
23 18 1 0
29 24 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (51)
UALIB-1490
> <SMILES_RDKIT_2019.09.2> (51)
CC(C)(C)[Si](O[C@@H]1CCC2=CC(=O)C=C[C@@]21C)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (51)
InChI=1S/C26H30O2Si/c1-25(2,3)29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)28-24-16-15-20-19-21(27)17-18-26(20,24)4/h5-14,17-19,24H,15-16H2,1-4H3/t24-,26+/m1/s1
> <SUBSTANCE_COMMENT> (51)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (51)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
66 74 0 0 0 0 0 0 0 0999 V2000
-4.5381 1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0599 3.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0599 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4302 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6437 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2844 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -4.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -4.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -5.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7376 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 13.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 15.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9563 16.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 17.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 19.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4272 17.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0599 15.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4198 12.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 11.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 10.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 11.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 10.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 8.9230 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.5972 9.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 7.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 8.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 10.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 10.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 7.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 6.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 4.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 5.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 6.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 7.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 10.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 8.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 12.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 12.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
13 32 1 0
32 33 1 1
34 35 1 0
35 36 1 6
36 37 1 0
37 38 1 0
37 39 2 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 6
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
48 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
48 61 1 0
61 62 1 0
61 63 1 0
61 64 1 0
46 65 1 0
65 66 1 1
10 1 1 0
32 10 1 0
34 43 1 6
65 43 1 0
32 1 1 0
65 34 1 0
21 16 1 0
27 22 1 0
54 49 1 0
60 55 1 0
M END
> <DATASOURCE_REGID> (52)
UALIB-1491
> <SMILES_RDKIT_2019.09.2> (52)
CC(=O)O[C@@H]1C(=O)C[C@@H]2C13CC[C@@H](O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)[C@@]23C.CC(=O)O[C@H]1C(=O)CC23CC[C@@H](O[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)[C@@]2(C)[C@H]13
> <INCHI_1.05_RDKIT_2019.09.2> (52)
InChI=1S/2C28H34O4Si/c1-19(29)31-25-22(30)18-23-27(5)24(16-17-28(23,25)27)32-33(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21;1-19(29)31-24-22(30)18-28-17-16-23(27(28,5)25(24)28)32-33(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h2*6-15,23-25H,16-18H2,1-5H3/t2*23-,24+,25+,27+,28?/m01/s1
> <SUBSTANCE_COMMENT> (52)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (52)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
33 35 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 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -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
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6471 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6471 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -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
2.4510 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -7.9952 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 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
5 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
17 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
17 30 1 0
30 31 1 0
30 32 1 0
30 33 1 0
14 8 1 0
23 18 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (53)
UALIB-1492
> <SMILES_RDKIT_2019.09.2> (53)
CC(=O)OC(CCC1=CC(O)=CC=C1C)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (53)
InChI=1S/C28H34O4Si/c1-21-16-18-24(30)20-23(21)17-19-27(31-22(2)29)32-33(28(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,18,20,27,30H,17,19H2,1-5H3
> <SUBSTANCE_COMMENT> (53)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (53)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-3.7527 6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 6.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 7.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3218 8.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 8.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 8.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 5.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 5.6152 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.7934 4.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 2.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 3.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 5.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 5.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 7.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 8.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 7.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 8.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 4.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 4.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 3.1477 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
3 5 1 0
5 6 2 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 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
9 28 1 0
28 29 1 6
28 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
6 1 1 0
17 12 1 0
23 18 1 0
28 1 1 0
M END
> <DATASOURCE_REGID> (54)
UALIB-1493
> <SMILES_RDKIT_2019.09.2> (54)
CC(=O)O[C@]1(C)[C@H](O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)CCC2=CC(=O)C[C@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (54)
InChI=1S/C28H34O4Si/c1-20(29)31-28(5)25-19-22(30)18-21(25)16-17-26(28)32-33(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,25-26H,16-17,19H2,1-5H3/t25-,26-,28+/m1/s1
> <SUBSTANCE_COMMENT> (54)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (54)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 7.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 9.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 10.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 12.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 10.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 9.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 1
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
5 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
7 2 1 0
19 14 1 0
10 2 1 0
23 5 1 0
M END
> <DATASOURCE_REGID> (55)
UALIB-1494
> <SMILES_RDKIT_2019.09.2> (55)
C[C@]12CCC3(CC1=CC[C@@H]2OC(=O)C1=CC=CC=C1)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (55)
InChI=1S/C19H22O4/c1-18-9-10-19(21-11-12-22-19)13-15(18)7-8-16(18)23-17(20)14-5-3-2-4-6-14/h2-7,16H,8-13H2,1H3/t16-,18-/m0/s1
> <SUBSTANCE_COMMENT> (55)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (55)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 28 0 0 0 0 0 0 0 0999 V2000
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 7.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 9.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 10.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 12.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 10.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 9.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 1 1
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
3 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
19 18 1 1
19 20 1 0
17 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
19 1 1 0
20 1 1 0
12 7 1 0
19 13 1 0
24 17 1 0
M END
> <DATASOURCE_REGID> (56)
UALIB-1495
> <SMILES_RDKIT_2019.09.2> (56)
C[C@]12CCC3(C[C@@]14O[C@H]4C[C@@H]2OC(=O)C1=CC=CC=C1)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (56)
InChI=1S/C19H22O5/c1-17-7-8-18(21-9-10-22-18)12-19(17)15(24-19)11-14(17)23-16(20)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15-,17+,19-/m0/s1
> <SUBSTANCE_COMMENT> (56)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (56)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 28 0 0 0 0 0 0 0 0999 V2000
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 7.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 9.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 10.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 12.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 10.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 9.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 1
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
3 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
19 18 1 6
19 20 1 0
17 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
19 1 1 0
20 1 1 0
12 7 1 0
19 13 1 0
24 17 1 0
M END
> <DATASOURCE_REGID> (57)
UALIB-1496
> <SMILES_RDKIT_2019.09.2> (57)
C[C@]12CCC3(C[C@]14O[C@@H]4C[C@@H]2OC(=O)C1=CC=CC=C1)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (57)
InChI=1S/C19H22O5/c1-17-7-8-18(21-9-10-22-18)12-19(17)15(24-19)11-14(17)23-16(20)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+,17+,19+/m0/s1
> <SUBSTANCE_COMMENT> (57)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (57)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 9.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 10.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 13.1173 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.6725 13.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 12.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 14.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 1
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
5 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
7 2 1 0
10 2 1 0
23 5 1 0
M END
> <DATASOURCE_REGID> (58)
UALIB-1497
> <SMILES_RDKIT_2019.09.2> (58)
C[C@]12CCC3(CC1=CC[C@@H]2OCOCC[Si](C)(C)C)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (58)
InChI=1S/C18H32O4Si/c1-17-7-8-18(21-9-10-22-18)13-15(17)5-6-16(17)20-14-19-11-12-23(2,3)4/h5,16H,6-14H2,1-4H3/t16-,17-/m0/s1
> <SUBSTANCE_COMMENT> (58)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (58)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
3.6954 3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 6.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 9.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 10.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 11.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 13.1173 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.6725 13.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 12.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 14.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 5.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
3 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
19 18 1 1
19 20 1 0
17 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
19 1 1 0
20 1 1 0
19 13 1 0
24 17 1 0
M END
> <DATASOURCE_REGID> (59)
UALIB-1498
> <SMILES_RDKIT_2019.09.2> (59)
C[C@]12CCC3(C[C@@]14O[C@H]4C[C@@H]2OCOCC[Si](C)(C)C)OCCO3
> <INCHI_1.05_RDKIT_2019.09.2> (59)
InChI=1S/C18H32O5Si/c1-16-5-6-17(21-7-8-22-17)12-18(16)15(23-18)11-14(16)20-13-19-9-10-24(2,3)4/h14-15H,5-13H2,1-4H3/t14-,15-,16+,18-/m0/s1
> <SUBSTANCE_COMMENT> (59)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (59)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
1 3 1 0
3 4 1 0
4 5 1 1
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
4 14 1 0
14 15 1 1
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 1 1 0
21 14 1 0
M END
> <DATASOURCE_REGID> (60)
UALIB-1499
> <SMILES_RDKIT_2019.09.2> (60)
C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]2OCOCC[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (60)
InChI=1S/C16H28O4Si/c1-16-6-5-12(17)9-13(16)14(18)10-15(16)20-11-19-7-8-21(2,3)4/h9,14-15,18H,5-8,10-11H2,1-4H3/t14-,15-,16-/m0/s1
> <SUBSTANCE_COMMENT> (60)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (60)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
2.2418 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -5.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -8.5179 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
7.8961 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -8.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -9.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
8 2 1 0
12 2 1 0
M END
> <DATASOURCE_REGID> (61)
UALIB-1500
> <SMILES_RDKIT_2019.09.2> (61)
C[C@]12CCC(=O)C=C1C(=O)C[C@@H]2OCOCC[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (61)
InChI=1S/C16H26O4Si/c1-16-6-5-12(17)9-13(16)14(18)10-15(16)20-11-19-7-8-21(2,3)4/h9,15H,5-8,10-11H2,1-4H3/t15-,16-/m0/s1
> <SUBSTANCE_COMMENT> (61)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (61)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605
$$$$
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-4.7311 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.6564 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4638 -1.0415 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4955 2.0183 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -6.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -5.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -8.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -8.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
8 9 1 0
9 10 1 6
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
5 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
5 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
18 7 1 0
25 20 1 0
31 26 1 0
18 11 1 0
M END
> <DATASOURCE_REGID> (62)
UALIB-1501
> <SMILES_RDKIT_2019.09.2> (62)
CC(C)(C)[Si](O[C@H]1C[C@H](Br)C2=C(Br)C(=O)CC[C@@]21C)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (62)
InChI=1S/C26H30Br2O2Si/c1-25(2,3)31(18-11-7-5-8-12-18,19-13-9-6-10-14-19)30-22-17-20(27)23-24(28)21(29)15-16-26(22,23)4/h5-14,20,22H,15-17H2,1-4H3/t20-,22-,26+/m0/s1
> <SUBSTANCE_COMMENT> (62)
Kotian, P.L. Synthetic approaches to Tussilagone. Ph.D. Thesis, The University of Alabama, 1992.
> <SUBSTANCE_URL> (62)
http://library.ua.edu/vwebv/holdingsInfo?bibId=761605