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PDBeChem : Molecule Descriptors
Molecule : IXE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22) |
2 |
InChIKey
|
InChI |
1.03 |
RYXUPKGYPPPMSC-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C |
4 |
SMILES
|
CACTVS |
3.370 |
CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N |
|