User 7fc1506f44
20-07-2012 16:36:11
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 d26931946c
20-07-2012 20:29:31
Hi Patrick,
Your SMILES DATABASE is incorrect.
[H]C1=C(C)CCC=C(C)CCC2([H])(C(C=)C(=O)OC12([H]))
The corrected one is: [H]C1=C(C)CCC=C(C)CCC2([H])(C(=C)C(=O)OC12([H]))
Furtheremore, the smiles contains two pair of unnecessary parentheses:
[H]C1=C(C)CCC=C(C)CCC2([H])(C(=C)C(=O)OC12([H]))
How did you generated those smiles?
Regards,
Peter