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PDBeChem : Molecule Descriptors
Molecule : 7UR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
MTDIMKNAJUQTIO-OAHLLOKOSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
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