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PDBeChem : Molecule Descriptors
Molecule : E6F
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H13NO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
USQHEVWOPJDAAX-WDSKDSINSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[CH]1CCCC[CH]1C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1CCC(C(C1)C(=O)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@H]1CCCC[C@@H]1C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1CC[C@@H]([C@H](C1)C(=O)O)N |
|