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PDBeChem : Molecule Descriptors
Molecule : 38A
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3 |
2 |
InChIKey
|
InChI |
1.03 |
RZPWWYFQBDXLBQ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OCc1c(c(c(c(c1C)CO)C)CO)C |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1c(CO)c(C)c(CO)c(C)c1CO |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1c(c(c(c(c1CO)C)CO)C)CO |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1c(CO)c(C)c(CO)c(C)c1CO |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1c(c(c(c(c1CO)C)CO)C)CO |
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