selfies string | smiles string | Class int64 | standard_inchi_key string | cid float64 | Description string | chembl_id string | canonical_smiles string | kg_compound_node_idx float64 |
|---|---|---|---|---|---|---|---|---|
[Cl][C][=C][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N | 0 | UOWJPDUWIBBAPQ-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)N(C)CC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N | 0 | XDDCAOMGFLTNDR-UHFFFAOYSA-N | null | null | CHEMBL1222030 | null | 227,767 |
[Cl][C][=C][C][N][=C][Branch2][Ring1][S][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCC[NH+]1CCOCC1)CC)N | 0 | MVZZFHRIHUFSMI-UHFFFAOYSA-O | null | null | null | CCC(CC(=O)NCC[NH+]1CCOCC1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCCC1CC[NH2+]C1)N | 0 | SVYBIOOQQZRSEQ-UHFFFAOYSA-O | null | null | null | Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCCC1CC[NH2+]C1 | null |
[NH1][N][=N][N][=C][Ring1][Branch1][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [nH]1nnnc1C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1 | 0 | HWQBHEXYOVDZOR-UHFFFAOYSA-N | null | null | CHEMBL2346791 | null | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][O][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C)C)CC)N | 0 | RXUAKNXAMROXDH-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch1][=Branch2][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N] | Clc1cc2nc([nH]c2cc1)N | 0 | PDOCNPCPPLPXRV-UHFFFAOYSA-N | null | null | CHEMBL269158 | null | 4,738 |
[Cl][C][=C][C][N][=C][Branch2][Ring1][=N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCC[NH+]1CCOCC1)N | 0 | CGADGHRMHMGTCV-UHFFFAOYSA-O | null | null | null | Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC[NH+]1CCOCC1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N | 0 | MGDIYBDWQLFUQN-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCC1CCOCC1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N | 0 | VNUVPFZMZYGABL-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21 | null |
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | FNZZUITVFBKILF-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2cccc(Br)c2)cc1=O | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#C][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N | 0 | IPEYSHXKDLIENI-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2cccc(-c3ccccc3)c2)cc1=O | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CC1)N | 0 | AHNGNPKUTAWEGW-UHFFFAOYSA-N | null | null | CHEMBL1222034 | null | 227,770 |
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