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PDBeChem : Molecule Descriptors
Molecule : YE6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15) |
2 |
InChIKey
|
InChI |
1.03 |
XQMRHWSGTVEDFG-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(c2oc(c1c(Cl)cccc1)cc2)NN |
4 |
SMILES
|
CACTVS |
3.341 |
NNC(=O)c1oc(cc1)c2ccccc2Cl |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NNC(=O)c1oc(cc1)c2ccccc2Cl |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl |
|