Closed tylerperyea closed 10 years ago
Here are the fixed hash keys:
CNC(=O)C1=C([131I])C(NC(C)=O)=C(I)C(C(O)=O)=C1I MONO_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLFZW6WY3KZK
CNC(=O)C1=C(I)C(C(O)=O)=C([131I])C(NC(C)=O)=C1I MONO_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLFAGRX61W8A
CNC(=O)C1=C([131I])C(C(O)=O)=C(I)C(NC(C)=O)=C1I MONO_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF8SAYA45KS
CNC(=O)C1=C([131I])C(C(O)=O)=C([131I])C(NC(C)=O)=C1I DI_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF2MSCT17P6
CNC(=O)C1=C([131I])C(C(O)=O)=C(I)C(NC(C)=O)=C1[131I] DI_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF41DADXHW9
CNC(=O)C1=C([131I])C(NC(C)=O)=C([131I])C(C(O)=O)=C1I DI_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF1YR8MBFU9
CNC(=O)C1=C([131I])C(C(O)=O)=C([131I])C(NC(C)=O)=C1[131I] TRI_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLFJPYP9U5UN
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I NO_SUB D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF3JS6KB6T7
Very nice!
Compounds differing only by an isotope of an atom sometimes share nothing in their hashes -- I believe this is a bug, but may be by design.
Example 1
Iothalamic acid
Consider the various isotopically enriched iothalamic acid:![isotope](https://f.cloud.github.com/assets/1581898/1914581/16b4d7e6-7d5a-11e3-9a2a-d280fa4b80d0.png)
None of the above share any layers of the lychi hash, as you can see from the output:
Ideally, these would all be the same up to the very last level of the hash.