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PDBeChem : Molecule Descriptors
Molecule : T7I
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H |
2 |
InChIKey
|
InChI |
1.06 |
OOAHQJLYDSAULT-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4 |
|