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PDBeChem : Molecule Descriptors
Molecule : O0U
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C22H16ClN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27) |
2 |
InChIKey
|
InChI |
1.06 |
WFEBALYYDASKIV-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2 |
4 |
SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O |
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