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PDBeChem : Molecule Descriptors
Molecule : LT3
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HHIJEPNAHYLKPE-RNSXUZJQSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
FC(F)(F)c1cccc2c1C3CCC2C3N |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH]1[CH]2CC[CH]1c3c2cccc3C(F)(F)F |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(c(c1)C(F)(F)F)C3CCC2C3N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(c(c1)C(F)(F)F)[C@H]3CC[C@@H]2[C@@H]3N |
|