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PDBeChem : Molecule Descriptors
Molecule : 8Z8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+ |
2 |
InChIKey
|
InChI |
1.03 |
QLFREGOMFNYDON-GDNZZTSVSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F |
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