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PDBeChem : Molecule Descriptors
Molecule : IUY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JHIVXCHUXFMPOR-OAQYLSRUSA-O |
3 |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C |
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