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PDBeChem : Molecule Descriptors
Molecule : 2O6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13) |
2 |
InChIKey
|
InChI |
1.03 |
LSKOZQNIAMSAIB-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)c2cc1c(onc1N)cc2 |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1noc2ccc(cc12)C(F)(F)F |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1C(F)(F)F)c(no2)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1noc2ccc(cc12)C(F)(F)F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1C(F)(F)F)c(no2)N |
|