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PDBeChem : Molecule Descriptors
Molecule : UL2
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SNFRXTGIONJORR-QAPCUYQASA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCC[CH](NC(=O)c1ccc2OC(=O)Nc2c1)[CH](O)c3ccccc3C |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCC(C(c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCC[C@@H](NC(=O)c1ccc2OC(=O)Nc2c1)[C@@H](O)c3ccccc3C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC[C@H]([C@H](c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3 |
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