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PDBeChem : Molecule Descriptors
Molecule : IUO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2 |
2 |
InChIKey
|
InChI |
1.06 |
LSPJXCGEFJDMHA-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F |
|