task_id stringlengths 4 98 | host_name stringclasses 234
values | host_smiles stringclasses 190
values | host_image_2d imagewidth (px) 500 500 ⌀ | host_3d_basename stringclasses 175
values | guest_name stringlengths 3 243 | guest_smiles stringlengths 0 764 | guest_image_2d imagewidth (px) 500 500 ⌀ | guest_3d_basename stringlengths 0 27 | binding_affinity float64 0 15.5 | solvent stringclasses 9
values | temperature stringclasses 33
values | ph stringclasses 54
values | source stringclasses 2
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
t1_6272 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | L-Phe-L-leucine-amide | CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)N | FHQWMALYJBMVMD-STQMWFEESA-N | 7.6348 | water | 37.0 | 7.20 | cb7_supplement | ||
t1_8387 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-hexyl-3-methylimidazol-3-ium;bromide | CCCCCCN1C=C[N+](=C1)C.[Br-] | BGSUDDILQRFOKZ-UHFFFAOYSA-M | 7.2788 | water | 23.0 | unknown | cb7_supplement | ||
t1_8373 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-ethyl-3-methylimidazolium chloride | CCN1C=C[N+](=C1)C.[Cl-] | BMQZYMYBQZGEEY-UHFFFAOYSA-M | 5.2553 | water | 23.0 | unknown | cb7_supplement | ||
t1_4200 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | Copper chloride | Cl[Cu]Cl | ORTQZVOHEJQUHG-UHFFFAOYSA-L | 3.75 | water | 25.0 | unknown | cb7_supplement | ||
t1_6147 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium | C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC[NH3+] | YOBXDPRWYTVFFK-UHFFFAOYSA-O | 7.1461 | water | 27.0 | 7.00 | cb7_supplement | ||
t1_4972 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | Acetophenone | CC(=O)c1ccccc1 | KWOLFJPFCHCOCG-UHFFFAOYSA-N | 3.9823 | water | 25.0 | unknown | cb7_supplement | ||
t1_8377 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-butyl-3-methylimidazol-3-ium chloride | CCCCN1C=C[N+](=C1)C.[Cl-] | FHDQNOXQSTVAIC-UHFFFAOYSA-M | 6.8261 | water | 23.0 | unknown | cb7_supplement | ||
t1_8378 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-butyl-3-methylimidazol-3-ium;tetrafluoroborate | [B-](F)(F)(F)F.CCCCN1C=C[N+](=C1)C | LSBXQLQATZTAPE-UHFFFAOYSA-N | 6.8808 | water | 23.0 | unknown | cb7_supplement | ||
t1_6144 | Cucurbit[7]uril | C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O | ZDOBFUIMGBWEAB-UHFFFAOYSA-N | 1-Methyl-4-(pyridin-4-yl)pyridinium | C[N+]1=CC=C(C=C1)C2=CC=NC=C2 | PFFANLXVTHIIBE-UHFFFAOYSA-N | 6.0792 | water | 27.0 | 7.00 | cb7_supplement |
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