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PDBeChem : Molecule Descriptors
Molecule : VI5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C9H11FN2O/c1-11-6-9(13)12-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3,(H,12,13) |
2 |
InChIKey
|
InChI |
1.06 |
RQKDJHXAPOJIDX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1cccc(F)c1)CNC |
4 |
SMILES
|
CACTVS |
3.385 |
CNCC(=O)Nc1cccc(F)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNCC(=O)Nc1cccc(c1)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNCC(=O)Nc1cccc(F)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNCC(=O)Nc1cccc(c1)F |
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