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PDBeChem : Molecule Descriptors
Molecule : 0WP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33) |
2 |
InChIKey
|
InChI |
1.03 |
BCTNUFBSYWOHHJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F |
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