Rings are calculated using MIB by molinspiration.com. We calculate Bemis-Murcko Scaffolds (argument: -scaffold). For each BM Scaffold, we enumerate ring systems (argument: -ringSystems). For each ring system, we enumerate simple rings (argument: -simpleRings). We have to fudge a bit on simple rings that break aromaticity, tautomers and so on. We hope that this ring-based view of purchasable chemical space will be useful notwithstanding a few problems. Like all of ZINC, you must agree to use it at your own risk.
NB as of March 13, 2012, only about 10% of the molecules in ZINC have been processed for rings. We expect to have 95% coverage by April 1, 2012.
| Image | Name | Simple | Sys. | # | C | N | O | S | Zinc IDs | Buy? | Nat. | Anno. | BB | Man |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
N(c1cccnc1)c3ccc2ccccc2n3 713896… | 0 | 2 | 17 | 14 | 3 | 0 | 0 | Invalid proptery num_substances |