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PDBeChem : Molecule Descriptors
Molecule : 1DQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9) |
2 |
InChIKey
|
InChI |
1.03 |
DFLGRTIPTPCKPJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)c1cncn1 |
4 |
SMILES
|
CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
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