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PDBeChem : Molecule Descriptors
Molecule : 4MV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
2 |
InChIKey
|
InChI |
1.03 |
FGKJLKRYENPLQH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCC(C)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)CCC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CCC(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)CCC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CCC(=O)O |
|