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PDBeChem : Molecule Descriptors
Molecule : DZ0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ |
2 |
InChIKey
|
InChI |
1.03 |
CNIWTTNRVIMZIP-DEDYPNTBSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O |
|