Search is not available for this dataset
ligand_id
stringlengths 12
15
⌀ | raw_mol
unknown | xtb_local_min_mol
unknown | xtb_local_min_energy
float64 -1,858,015.73
-244,584.43
⌀ | crest_global_min_mol
unknown | crest_global_min_energy
float64 -1,858,014.42
-244,584.7
⌀ | SMILES
stringlengths 37
352
⌀ |
|---|---|---|---|---|---|---|
43D_4XUB_A_2001 | "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" | "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" | -736,473.437093 | "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" | -736,474.252712 | [H]c1nn(C([H])([H])[H])c([H])c1-c1nc([H])n(C([H])([H])C([H])([H])n2nnc(C([H])([H])[H])c2[H])c1-c1c([H])c([H])c(C#N)c([H])c1[H] |
43P_1YC4_A_301 | "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" | "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" | -572,290.386442 | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXogEAAAEAAAABAAAAACLy8wJCwzcBQhssdMCyiwdCFHQAQusgR8DKcwdCcnT9Qfhj5b/aKgxCl8/7QZ2Vi79CHAxCkln4QRAwUz7bGBFCDqn9Qf4T2r9JLRZCIxH7QfoieL8VNxdC1wDvQd4agr/0HRFC/6UAQli3QMAEcgxC4XoBQrW3bsD3pAxCx0ADQlITpMA4SgtCEwwAQsfdw8B+AwxCSNUCQm2+58Cj0w1Cos8HQkf538BUUw5C0kwIQhoetMCSCBBCCgANQi4IncAtqhJCUmQRQj37rMCiQxNC4tYUQutGi8D9/xBCem4SQlHHUcBQDQ9CNMINQgrIZMCc1f9BVBsAQjs/UsDTpQNCxPT7QWjkpr8FdwhCNsz3Qf/AAj9YzRVCgpL9Qfh/kz2WhhlC61X/QeMAtr9B9hpCpgftQU+GBb8u/BNCasfqQV73A78+ZxdCZEbsQXgeA8Dp5hRCW2UBQt/IX8DlLAtCwSUBQh0gAsF3kw5Cb50KQo04+cCGLBRCyVkSQpcizMBXBBVCOXcYQrcJjMDL1xBCVTgUQtdyE8AW" | -572,302.341507 | [H]Oc1c([H])c(O[H])c(C([H])([H])C([H])([H])[H])c([H])c1-c1nn([H])c([H])c1-c1nc([H])n([H])c1[H] |
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486_4LTW_A_303 | 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4DJ_4YJR_A_701 | "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" | "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" | -857,039.131176 | "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" | -857,042.996909 | [H]OC([H])([H])C([H])([H])C([H])([H])N(c1nc(N([H])c2c([H])c([H])c3c(c([H])nn3C([H])([H])[H])c2[H])nc([H])c1[H])c1c([H])c([H])c([H])c2c1c([H])nn2[H] |
4DK_4YJQ_A_701 | "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" | "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" | -918,139.307538 | "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" | -918,142.509688 | [H]OC([H])([H])C([H])([H])C([H])([H])N(c1nc(N([H])c2c([H])c([H])c([H])c(-c3oc([H])nc3C([H])([H])[H])c2[H])nc([H])c1[H])c1c([H])c([H])c([H])c2c1c([H])nn2[H] |
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4VB_5BUJ_A_401 | "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" | "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" | -607,675.356044 | "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" | -607,676.916262 | [H]c1nc([H])c([H])c(-c2nn([H])c3c2C([H])([H])N(c2c([H])c([H])n([H])c(=O)c2[H])C([H])([H])C3([H])[H])c1[H] |
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