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PDBeChem : Molecule Descriptors
Molecule : 5YC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
MAVHHQOKQQPPKJ-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3 |
|