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PDBeChem : Molecule Descriptors
Molecule : 3OR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) |
2 |
InChIKey
|
InChI |
1.03 |
FIMYFEGKMOCQKT-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O |
4 |
SMILES
|
CACTVS |
3.370 |
OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO |
|