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PDBeChem : Molecule Descriptors
Molecule : HYR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H11NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,12) |
2 |
InChIKey
|
InChI |
1.03 |
GZNWNJDVFSIFLF-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
S=CNCCOc1ccccc1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)OCCNC=S |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
S=CNCCOc1ccccc1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)OCCNC=S |
|