Are these two structures equal?

"select jc_equals('O=C1c2ccccc2-c3n[nH]c4cccc1c34','O=c1c2ccccc2c3n[nH]c4cccc1c34') from dual" returns 0


My understanding is chemically these two structures should be considered equal.

Hi Kaisheng,





The middle ring is not aromatic according to the aromatization Hückel rule (neither our basic nor general methods), so the first smiles is simply incorrect. Checking by dearomatization and aromatization again may help in these cases. (These functions are available from MarvinSketch, Standardizer, molconvert or API.)





Best regards,


Szabolcs

Szabolcs wrote:

Hi Kaisheng, The middle ring is not aromatic according to the aromatization Hückel rule (neither our basic nor general methods), so the first smiles is simply incorrect. Checking by dearomatization and aromatization again may help in these cases. (These functions are available from MarvinSketch, Standardizer, molconvert or API.) Best regards, Szabolcs

You mean the second smiles is not correct, right? the first smiles is not aromatized.

Yes, the second SMILES is incorrect.

Code:

O=C1c2ccccc2-c3n[nH]c4cccc1c34 O=c1c2ccccc2c3n[nH]c4cccc1c34   ^ this should be written in capital C letter

Andras