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PDBeChem : Molecule Descriptors
Molecule : Y5I
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27) |
2 |
InChIKey
|
InChI |
1.06 |
GKRRPRIZEADZRR-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O |
|