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PDBeChem : Molecule Descriptors
Molecule : FVV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H16FN3/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)20-11-3-10-19-17(20)21/h1-2,4-9H,3,10-12H2 |
2 |
InChIKey
|
InChI |
1.03 |
LXOFDRFYSDHQTI-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c4(ccc(CN3C=1N(CCCN=1)c2c3cccc2)cc4)F |
4 |
SMILES
|
CACTVS |
3.385 |
Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F |
|