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PDBeChem : Molecule Descriptors
Molecule : HLQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22) |
2 |
InChIKey
|
InChI |
1.03 |
AUZFKJZRALGBMB-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F |
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