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PDBeChem : Molecule Descriptors
Molecule : EY8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FDWPXNLUFQNWMH-GFCCVEGCSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)N)F)NC(=O)CO2 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1C(=O)N3c4ccc(cc4OC[C@@H]3CS(=O)(=O)N)F)NC(=O)CO2 |
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