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PDBeChem : Molecule Descriptors
Molecule : 8KT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16) |
2 |
InChIKey
|
InChI |
1.03 |
CZPAJVBVULSLGG-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F |
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