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PDBeChem : Molecule Descriptors
Molecule : CN1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/3Fe.O2.9H2O.O/c;;;1-2;;;;;;;;;;/h;;;;9*1H2;/q2*+3;+4;-1;;;;;;;;;;/p-9 |
2 |
InChIKey
|
InChI |
1.06 |
SUDSRVCDIHGFGD-UHFFFAOYSA-E |
3 |
SMILES
|
CACTVS |
3.385 |
O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
O[Fe](O)(O)O1O[Fe]1(O)(O)O[Fe](O)(O)(O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
O[Fe](O)(O)[O@]1O[Fe]1(O)(O)O[Fe](O)(O)(O)O |
|