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PDBeChem : Molecule Descriptors
Molecule : RYA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DYKLQWQETZOVEI-SECBINFHSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |
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