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
⌀ |
|---|---|---|---|---|---|---|
2GJ_2VCI_A_1225 | "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" | null | -973,181.326142 | "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" | null | [H]Oc1c([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1-c1onc(C(=O)N([H])C([H])([H])C([H])([H])[H])c1-c1c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c1[H] |
2GJ_6CJS_A_301 | "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" | null | -973,171.170219 | "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" | null | [H]Oc1c([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1-c1onc(C(=O)N([H])C([H])([H])C([H])([H])[H])c1-c1c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c1[H] |
2GU_4N3R_A_1402 | "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" | "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" | -959,608.246426 | "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" | -959,611.131631 | [H]c1c([H])c(-c2c([H])c([H])c3nc(N([H])[H])nc([H])c3c2[H])c([H])c(C(=O)N([H])c2c([H])c([H])c3c(c2[H])N([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])c1F |
2GY_4N4V_B_1402 | 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2OH_2E2R_A_1401 | "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" | "776t3gAAAAAQAAAAAgAAAAAAAAAhAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAACxeWAQAAAQAAAAEAAAAAIaFRk0CLOee/lpgGvolZX0Brw4K/J3DfvbGpW0DeLMc8LotNP8daFEAbMlc/mjhbPzGaGkBD552/+9t2v/1kpz9m1tK+84Fmvw0cnj/O8CI/c4k4PBtQ4LjL88I/N79XORck2b37+RpAxteeP0H91j2hGRtAWZ2ev/8Snr/FxCI/FnhCvPA5p78c8NO+e/JlPwmGGsCfJ56/cVl2P9tjFMArVFc/oARbvwS1W8Cumcw8XElNv2dYX8C0z4K/DBLfPZdTk8AzN+e/gj8HPu5BkEDyDR/AZWFPv/ujiEAahzw+60e7P5W3E0DGYtI/QK7JP1C5HEDr5ALAwgzXv4Ff9D6JfRi/YYbIvz7QbL1Fleo/M9MJQArnLz87lUpADFWgPzDLh79sZjxAcrycPxw4az2JAus/bMUJwL5cML81qEpAE/efvwyXhz+qlTxAmWOcv/df876KQhm/mBzIP1SbHMBhFAPA+KnWP57KE8DwjtI/fHbJv+euiMBGSz4+uwO7v/o9kMCWFR/AW2FPPxY=" | -459,460.563712 | "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" | -459,461.037614 | [H]Oc1c([H])c([H])c(C(c2c([H])c([H])c(O[H])c([H])c2[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H] |
2OH_3UU7_B_1 | "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" | "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" | -459,459.95747 | "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" | -459,461.033434 | [H]Oc1c([H])c([H])c(C(c2c([H])c([H])c(O[H])c([H])c2[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H] |
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2V2_4OTQ_A_701 | 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3AB_3KCZ_B_1 | "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" | "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" | -286,542.943259 | "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" | -286,544.72296 | [H]c1c([H])c(C(=O)N([H])[H])c([H])c(N([H])[H])c1[H] |
3AB_3SE2_C_4 | "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" | "776t3gAAAAAQAAAAAgAAAAAAAAASAAAAAAAAAIABBwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAACxfiAAAAAQAAAAEAAAAAElk1McB6Nrg/iMVwvgAb5r8va/U+MNtxvWuO5b7Z8FM/i5OHvTnUCMDrpV6/RKN9PXSek79NZ+q/uQI1PlhMPj7Rm72/Ny4jPlAsCj8d2w++rDb5PMd1+j9mbaU+GjLLPKH8EkB1MLU/6nLcPhy9NkBz7xC/RZ7wvgK9H8Dd/BhAPJRMvc7pbMBzmJk/cJ1uPWV8HL5Wiu4/UjgWvqWMS8C8wZO/zfiVPbiUt79LmjfA8z2SPu+JcD8ipA/A7uWQPk5udECWeZG+po4Iv2OEJECCoLW/U1RqvxY=" | -286,542.846716 | "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" | -286,544.725361 | [H]c1c([H])c(C(=O)N([H])[H])c([H])c(N([H])[H])c1[H] |
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