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PDBeChem : Molecule Descriptors
Molecule : PW7
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11) |
2 |
InChIKey
|
InChI |
1.03 |
NKOTXYPTXKUCDL-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Nc1nc(ccn1)C(F)(F)F |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1nccc(n1)C(F)(F)F |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cnc(nc1C(F)(F)F)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1nccc(n1)C(F)(F)F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cnc(nc1C(F)(F)F)N |
|