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PDBeChem : Molecule Descriptors
Molecule : PFD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26) |
2 |
InChIKey
|
InChI |
1.03 |
XRSYNYGEEYTXJV-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C3NC(=O)NC(=O)C3(Oc2ccc(Oc1ccc(F)cc1)cc2)CCOCC |
4 |
SMILES
|
CACTVS |
3.341 |
CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F |
|