input_shard stringclasses 4
values | input_row uint64 0 1,000k ⌀ | smiles stringlengths 8 41 | conformer_index uint8 0 2 ⌀ | status uint8 0 0 ⌀ | n_heavy_atoms uint16 6 13 ⌀ | n_atoms uint16 10 41 ⌀ | n_bonds uint16 9 40 ⌀ | molecular_weight float32 84 240 ⌀ | n_conformers uint8 3 3 ⌀ | conformer_coords listlengths 30 123 ⌀ | conformer_energy float32 -505.93 1.95k ⌀ | usrcat listlengths 60 60 ⌀ |
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0000000000-0001000000 | 23 | CNC(C)CC12CCC1C(C)=CC2 | 0 | 0 | 13 | 34 | 35 | 179.167404 | 3 | [
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0000000000-0001000000 | 23 | CNC(C)CC12CCC1C(C)=CC2 | 2 | 0 | 13 | 34 | 35 | 179.167404 | 3 | [
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