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PDBeChem : Molecule Descriptors
Molecule : F4U
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
LJBQRRQTZUJWRC-VIFPVBQESA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)C(=O)N(C2=O)C3CCC(=O)NC3=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O |
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