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PDBeChem : Molecule Descriptors
Molecule : 0BJ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
HZZOIPFDIKYDFZ-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC |
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