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PDBeChem : Molecule Descriptors
Molecule : PRI
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H9NO/c7-4-5-2-1-3-6-5/h4-6H,1-3H2/t5-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JIDDDPVQQUHACU-YFKPBYRVSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=CC1NCCC1 |
4 |
SMILES
|
CACTVS |
3.341 |
O=C[CH]1CCCN1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CC(NC1)C=O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O=C[C@@H]1CCCN1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C[C@H](NC1)C=O |
|