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PDBeChem : Molecule Descriptors
Molecule : E3H
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31) |
2 |
InChIKey
|
InChI |
1.03 |
HJDBFGUURXLNGK-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C |
|