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PDBeChem : Molecule Descriptors
Molecule : 84R
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2 |
2 |
InChIKey
|
InChI |
1.03 |
GTKGIORNQYOWBR-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N |
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