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PDBeChem : Molecule Descriptors
Molecule : KU8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27) |
2 |
InChIKey
|
InChI |
1.03 |
HGEPGGJUGUMFHT-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34 |
4 |
SMILES
|
CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
|