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PDBeChem : Molecule Descriptors
Molecule : 7FX
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
LQNBNBOAGAFNTE-NSHDSACASA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F |
|