|
PDBeChem : Molecule Descriptors
Molecule : A1ABL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2 |
2 |
InChIKey
|
InChI |
1.06 |
RMRHXMQGVDIPCL-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OCc1ccccc1OC1CCOCC1 |
4 |
SMILES
|
CACTVS |
3.385 |
OCc1ccccc1OC2CCOCC2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CO)OC2CCOCC2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OCc1ccccc1OC2CCOCC2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CO)OC2CCOCC2 |
|