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PDBeChem : Molecule Descriptors
Molecule : 8CR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27) |
2 |
InChIKey
|
InChI |
1.03 |
DXGLAMIYOFRRGF-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC |
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