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PDBeChem : Molecule Descriptors
Molecule : EGT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XMOCLSLCDHWDHP-IUODEOHRSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
Oc1cc(cc(O)c1O)C3Oc2cc(O)cc(O)c2CC3O |
4 |
SMILES
|
CACTVS |
3.341 |
O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3cc(O)c(O)c(O)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O |
|