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PDBeChem : Molecule Descriptors
Molecule : WAO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3 |
2 |
InChIKey
|
InChI |
1.06 |
XYJULHJUPZIRQX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Fc1ccc(cc1Cl)CN1N=CN(C)C1=O |
4 |
SMILES
|
CACTVS |
3.385 |
CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F |
|