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PDBeChem : Molecule Descriptors
Molecule : K5Z
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H17N3S/c15-8-4-7-12-11(9-13(18-12)14(16)17)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,15H2,(H3,16,17) |
2 |
InChIKey
|
InChI |
1.03 |
MCPMDVYDZQBIHS-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NCCCc1sc(cc1c2ccccc2)C(N)=N |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2cc(sc2CCCN)C(=N)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NCCCc1sc(cc1c2ccccc2)C(N)=N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
[H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N |
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