User 7fc1506f44
20-07-2012 16:31:29
Hi Guys thanks for the help, I'm even more problems. Even with the "0" non-stereo the smiles are still different SKTECH SMILES: [H] C1 = C (C) CCC = C (C) CCC2 ([H]) C (= C) C (= O) OC12 [H] SMILES DATABASE: [H] C1 = C (C) CCC = C (C) CCC2 ([H]) (C (C =) C (= O) OC12 ([H]))
ChemAxon 25dcd765a3
23-07-2012 11:05:28
Hi,
The SMILES in the database seems to be incorrect
[H]C1=C(C)CCC=C(C)CCC2([H])(C(C=)C(=O)OC12([H]))
^^^^
You probably copied just one part of the string. The problem is that a double bond pointing nowhere.
On the other hand SMILES itself is not canonical between different programs so one program may generate different SMILES string from the same molecule than the other.