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PDBeChem : Molecule Descriptors
Molecule : WC6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C10H8FN3O/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2 |
2 |
InChIKey
|
InChI |
1.06 |
NXZHGODCACTDHZ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Cn1cncn1)c1cccc(F)c1 |
4 |
SMILES
|
CACTVS |
3.385 |
Fc1cccc(c1)C(=O)Cn2cncn2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)F)C(=O)Cn2cncn2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Fc1cccc(c1)C(=O)Cn2cncn2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)F)C(=O)Cn2cncn2 |
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