inchikey stringlengths 27 27 | name stringlengths 5 122 | smiles stringlengths 1 323 | logka float64 0 12 ⌀ | source stringclasses 3
values | n_heavy int64 1 91 | scaffold_family stringclasses 5
values | known_scaffold bool 2
classes | tmax_known float64 0 1 | is_novel bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|
ZZZSTTIFZHTBEU-UHFFFAOYSA-N | ZZZSTTIFZHTBEU | O=CC(O)(C=O)CCO | null | qm9 | 9 | null | false | 0.125 | true |
ZZZUBCPKFYJDFU-UHFFFAOYSA-N | ZZZUBCPKFYJDFU | Cc1cc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)no1 | null | geom_drugs | 27 | null | false | 0.1266 | true |
ZZZXMSLRHJTYGL-UHFFFAOYSA-N | ZZZXMSLRHJTYGL | O=C(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 | null | geom_drugs | 26 | null | false | 0.1791 | true |
ZZZYMUCFNVIHKZ-UHFFFAOYSA-N | ZZZYMUCFNVIHKZ | Cn1ncc(CC=O)n1 | null | qm9 | 9 | null | false | 0.1364 | true |
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