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PDBeChem : Molecule Descriptors
Molecule : E5H
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25) |
2 |
InChIKey
|
InChI |
1.03 |
IYYRFRHVGUOBGU-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2ccc(cc2)OCC(=O)NCCCN3CCCCC3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2ccc(cc2)OCC(=O)NCCCN3CCCCC3 |
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