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PDBeChem : Molecule Descriptors
Molecule : WSD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17) |
2 |
InChIKey
|
InChI |
1.03 |
WLVJPLIOOQQZAE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N |
4 |
SMILES
|
CACTVS |
3.385 |
CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N |
|