Table 2.
MOLGEN results for Category 2 (best molecular structure for LC–MS/MS). NA is not applicable (i.e. no results).
| Challenge Number | Molecular Formula | PubChem CID | Structures Possible(%) | Structures Entered | MOLGEN Rank | MOLGEN RRP | Rank of Winner |
|---|---|---|---|---|---|---|---|
| 10 | C14H9NO2 | 6710 | >1E8 (<1%) | 171 | 63 | 0.365 | NA |
| 11 | C17H12O | 104977 | >1E8 (<1%) | 8 | 3 | 0.286 | NA |
| 13 | C19H17OP | 76293 | >1E8 (<1%) | 4 | 3 | 0.667 | 1 |
| 14 | C12H9N | 98617 | >1E8 (18%) | 41 | 22 | 0.525 | 12 |
| 15 | C12H13NO2 | 2145522 | >1E8 (1.5%) | 32 | 26 | 0.806 | 1 |
| 17 | C13H13N3 | 68380 | >1E8 (<1%) | 1295 | 58 | 0.044 | NA |