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1e6 drug-like molecules generated by lacan — approx. 1,000,000 rows, last changed
1 month
ago, licensed under CC-BY-4.0
| Row ID | smiles | idn |
|---|---|---|
| 1 | CC(C)CCC1CCC(CCCO)CC1 | ZRKJEVSWBMZXPL |
| 2 | Cc1ccc(S(N)(=O)=O)cc1CCCN(C)C | PJCHVYLLOCNIMR |
| 3 | CC(C)(C)Cc1cc(S(C)(=O)=O)c2ncn(-c3cnccn3)c2c1 | RSOIQJINNUZINP |
| 4 | CS(=O)(=O)CCc1nc2ccccc2s1 | UIJPVYOESDHXNV |
| 5 | CCN(CC1CCN(C)CC1)C(=O)c1ccccc1 | ACGXCBGARJPUDB |
| 6 | OCC(O)Cc1cc2ccccc2cn1 | LGLOTIFSBXMEQR |
| 7 | CN(C(=O)c1nc2ccccc2[nH]1)c1nccs1 | QQPQBITVTSGHMN |
| 8 | C(=Cc1cccc2ccccc12)c1ccc2c(c1)CCC2 | YKNVIPLCOMCWTK |
| 9 | CCN(CC)c1ccc(N2CCc3ccccc3C2)cc1 | RIGMTWTURVKYEH |
| 10 | CC(C)(C)c1nc2cc(OCC(F)(F)F)ccc2s1 | QUHBUWCDRHXXPZ |
Readme
1e6 molecules to use a demo dataset, generated by LACAN using a generator fitted to the ChEMBL corpus. Please credit the LACAN author if you re-use this data: https://github.com/dehaenw/lacan