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PDBeChem : Molecule Descriptors
Molecule : NPF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SWRPIVXPHLYETN-BVWHHUJWSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
[O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)C)cccc2 |
4 |
SMILES
|
CACTVS |
3.341 |
C[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1C(C(C(C(O1)Oc2ccccc2[N+](=O)[O-])O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc2ccccc2[N+](=O)[O-])O)O)O |
|