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PDBeChem : Molecule Descriptors
Molecule : D0F
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FYUKGHZWIUVSTO-PMACEKPBSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)CCC3CCCCC3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3 |
|