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
⌀ |
|---|---|---|---|---|---|---|
4W1_5BX7_A_401
|
"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"
|
"776t3gAAAAAQAAAAAgAAAAAAAAATAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAEAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsX7gAAAAEAAAABAAAAABMY2hfAYBgev5lOIj0MkT/AezMdP9waJT0dnw/AmhvlP8+J/jvPKF6/E1jgP5Cyx7xC21q+kf8EP3ZRw7ztqny/kPwnv+mP0ju6zIc8iwUFwE78v7uYgLg/mwyMv4r/Ur0srJg/+rxvPt5PXL2BxA9A/e+mP2Z4pb3HmWNAmBRTP7BCqD2dXDzA7DrEv+migD3TRYLAcVIrPwBWhT2PPzDASXkvQE9U5TuerpW+tpkqQMWmWb00ZxlA4V7Kv5sCs72UowBANagDQJpFMD9pFg9Ar/PmP8QUh7/AXmdAq964PunXbD8W"
| -515,526.532091 |
"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"
| -515,528.688069 |
[H]OC([H])([H])c1c([H])sc2c([H])c([H])c([H])c([H])c12
|
4W9_5BU3_C_205
|
"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"
| null | -1,005,460.19013 |
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| null |
[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])C([H])=C(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]34C(=O)[C@]([H])(C(=O)N4[H])C(=O)[C@]12C([H])([H])[H]
|
4WF_3ZLL_B_400
|
"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"
|
"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"
| -512,257.353152 |
"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"
| -512,257.90527 |
[H]c1c([H])c([H])c(C([H])([H])n2c(=O)c([N+]([H])([H])[H])c([O-])n([H])c2=O)c([H])c1[H]
|
4YQ_4C7J_A_1287
|
"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"
| null | -972,102.487565 |
"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"
| null |
[H]OC([H])([H])C([H])([H])Oc1nc(C2([H])C([H])([H])C2([H])[H])c(C(=O)N([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]4([H])C([H])([H])[C@](O[H])(C3([H])[H])C([H])([H])[C@@]2([H])C4([H])[H])s1
|
4YY_5NVX_I_301
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4ZP_5CBV_A_205
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4ZQ_5CAS_A_1102
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50C_5CCZ_A_801
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50H_5C26_A_701
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50O_5CF6_B_4000
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50V_5CF8_A_4000
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| null | -883,211.003617 |
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51C_5CGB_A_301
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| null | -628,973.1579 |
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532_3S7M_A_1
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| -895,385.17137 |
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| -895,388.501101 |
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533_3FMH_A_361
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| -931,662.247669 |
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| -931,664.001337 |
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53H_3COY_B_302
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| null | -1,213,553.406704 |
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| null |
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540_3SN7_A_780
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| -708,528.767634 |
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| -708,529.938811 |
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54H_3COZ_B_402
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| null | -1,188,867.171785 |
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55M_5CXH_A_701
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55Y_5CY3_A_701
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566_4U0J_A_401
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569_3INH_A_1
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56E_5CVK_A_205
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56M_5D25_A_201
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56Y_5D3T_A_201
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57D_3EBO_A_940
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57F_5D3L_A_201
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57G_5D3H_A_201
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57J_5CTB_C_2301
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57L_5CTE_C_2301
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| null | -866,417.814971 |
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| null |
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57N_5D41_A_1103
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| -907,876.586216 |
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57U_5D6P_B_301
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| -750,437.960428 |
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57W_5D7C_B_303
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57X_5D7D_B_308
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583_5D9L_A_1001
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585_3FQS_A_1
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589_3OY1_A_1
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58D_5OA4_A_402
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58G_5D9F_A_301
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58K_5DAW_A_403
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58L_5DAX_A_403
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58N_5DBM_C_1201
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58R_5DB2_A_601
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58T_5ANU_A_1158
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591_3S7L_A_1
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| -749,746.664012 |
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| -749,748.637325 |
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592_4AWQ_A_1224
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593_3IND_A_1
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59D_5DE1_B_502
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59E_5DFD_A_501
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| -871,919.484639 |
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59K_5DD9_A_601
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5AD_4S27_A_703
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| -557,835.960384 |
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5AD_5B7Q_B_301
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| -557,835.965901 |
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5AD_5EXK_C_403
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| -557,829.393471 |
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| -557,835.975373 |
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5AD_5FEZ_A_408
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| -557,829.439309 |
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| -557,835.963655 |
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5AD_5HR7_B_502
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| -557,826.558286 |
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| -557,835.967932 |
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5AD_5VSM_A_402
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| -557,828.096723 |
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| -557,835.96468 |
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5AD_5YRV_A_605
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| -557,828.726907 |
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| -557,835.966697 |
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5AD_5YSN_A_501
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| -557,822.383583 |
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| -557,835.960097 |
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5AD_6HTO_A_503
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| -557,828.53697 |
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| -557,835.963282 |
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5AE_4QD3_A_201
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| -569,689.836395 |
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5AO_5N3O_A_404
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| -334,378.558269 |
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5AQ_5DHP_A_303
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5AS_1RZY_A_301
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5AY_5DH5_B_803
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| -774,388.017714 |
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5B2_3E63_A_1
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5B3_3E64_A_1
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5BH_5DIV_A_201
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5BM_3EQH_A_1
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5C7_5DKG_A_601
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5CE_5DIG_A_601
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5DE_1Y2E_B_1003
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5DJ_5DLR_B_601
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5E5_5DHJ_A_401
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5EL_2YIG_A_301
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| null |
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5FB_3K6P_A_1
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5FN_2WZI_A_1719
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5FX_4BC5_B_1532
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5GB_5T6I_A_1000
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5GP_1C9K_B_605
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5H5_5DXT_A_1101
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| -810,979.009016 |
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5HW_5DXR_A_900
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| -781,468.354341 |
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| -781,475.893548 |
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c(I)c3c(N([H])[H])nc([H])nc32)[C@]([H])(O[H])[C@]1([H])O[H]
|
5IO_4OEW_A_903
|
"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"
| null | -1,252,026.678498 |
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| null |
[H]c1c([H])c(S(=O)(=O)N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c(-c2nc(C([H])([H])C([H])([H])[H])c(I)c(=O)n2[H])c1OC([H])([H])C([H])([H])C([H])([H])[H]
|
5J1_5DXK_A_900
|
"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"
|
"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"
| -630,754.527647 |
"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"
| -630,756.406963 |
[H]Oc1c([H])c([H])c(C([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c1[H]
|
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