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PDBeChem : Molecule Descriptors
Molecule : WMS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H10FN3S/c1-7-13-5-10(15-7)6-14-9-2-8(11)3-12-4-9/h2-5,14H,6H2,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
SSOIKBIBPGCZFT-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Cc1ncc(s1)CNc2cc(cnc2)F |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1sc(CNc2cncc(F)c2)cn1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ncc(s1)CNc2cc(cnc2)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1sc(CNc2cncc(F)c2)cn1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ncc(s1)CNc2cc(cnc2)F |
|