smiles stringlengths 16 88 | score float64 0.37 1 | task stringclasses 17
values |
|---|---|---|
CC(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
COCc1cc(C(O)CNC(C)(C)C)ccc1O | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(O)CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(=N)O)c1 | 1 | albuterol_similarity |
COC(CO)c1cc(C(O)CNC(C)(C)C)ccc1O | 1 | albuterol_similarity |
CC(O)c1cc(C(O)CNC(C)(C)C)ccc1O | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(=O)NN)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1cc(O)cc(CO)c1 | 1 | albuterol_similarity |
COCc1cc(C(O)CNC(C)(C)C)ccc1O | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
COCC(O)c1cc(C(O)CNC(C)(C)C)ccc1O | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(C)(C)O)c1 | 1 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(O)c1 | 0.986667 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(O)c1 | 0.986667 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(O)c1 | 0.986667 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(COCCO)c1 | 0.982456 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(COCCO)c1 | 0.982456 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)cc1 | 0.979592 | albuterol_similarity |
CCOCc1cc(C(O)CNC(C)(C)C)ccc1O | 0.952381 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(N)c1 | 0.941176 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CS(C)(=O)=O)c1 | 0.935673 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CS(C)(=O)=O)c1 | 0.935673 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(O)CS(C)(=O)=O)c1 | 0.933333 | albuterol_similarity |
CNc1cc(C(O)CNC(C)(C)C)ccc1O | 0.930818 | albuterol_similarity |
CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 0.897436 | albuterol_similarity |
CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 0.897436 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)cc1Cl | 0.897436 | albuterol_similarity |
CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 0.897436 | albuterol_similarity |
CC(C)C(=O)NCCNCC(O)c1ccc(O)c(CO)c1 | 0.896175 | albuterol_similarity |
CC(C)C(=O)NCCNCC(O)c1ccc(O)c(CO)c1 | 0.896175 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(C(O)CNC(C)(C)C)c1 | 0.888889 | albuterol_similarity |
COCc1cc(C(O)CNC(C)C)ccc1O | 0.872727 | albuterol_similarity |
COCc1cc(C(O)CNC(C)C)ccc1O | 0.872727 | albuterol_similarity |
CCOCc1cc(C(O)CNC(C)C)ccc1O | 0.865497 | albuterol_similarity |
CCOCc1cc(C(O)CNC(C)C)ccc1O | 0.865497 | albuterol_similarity |
COCCOCc1cc(C(O)CNC(C)(C)C)ccc1O | 0.860215 | albuterol_similarity |
COCCOCc1cc(C(O)CNC(C)(C)C)ccc1O | 0.860215 | albuterol_similarity |
CC(C)c1cc(C(O)CN)ccc1O | 0.853333 | albuterol_similarity |
CC(C)c1cc(C(O)CN)ccc1O | 0.853333 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1 | 0.850575 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1 | 0.850575 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(C(N)=O)c1 | 0.848485 | albuterol_similarity |
Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 0.843137 | albuterol_similarity |
CNC(=O)c1cc(C(O)CNC(C)C)ccc1O | 0.842105 | albuterol_similarity |
CNC(=O)c1cc(C(O)CNC(C)C)ccc1O | 0.842105 | albuterol_similarity |
CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)c2)cc1 | 0.838095 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccccc1 | 0.836601 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(C(=O)NCCO)c1 | 0.830601 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(C(=O)NCCO)c1 | 0.830601 | albuterol_similarity |
CCOCCOCc1cc(C(O)CNC(C)(C)C)ccc1O | 0.820513 | albuterol_similarity |
CCOCCOCc1cc(C(O)CNC(C)(C)C)ccc1O | 0.820513 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0.809524 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0.809524 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)c(O)c1 | 0.809524 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0.809524 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0.809524 | albuterol_similarity |
CC(C)(C)NCC(O)c1cccc(Cl)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0.805031 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)cc1 | 0.8 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)cc1 | 0.8 | albuterol_similarity |
CCc1cc(C(O)CN)ccc1O | 0.8 | albuterol_similarity |
CCc1cc(C(O)CN)ccc1O | 0.8 | albuterol_similarity |
CC(C)NCC(O)c1cccc(O)c1 | 0.794872 | albuterol_similarity |
CC(C)NCC(O)c1cccc(O)c1 | 0.794872 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)cc1 | 0.794872 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)cc1 | 0.794872 | albuterol_similarity |
CC(C)NCC(O)c1cccc(O)c1 | 0.794872 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)cc1 | 0.794872 | albuterol_similarity |
CC(C)(CO)NCC(O)c1ccccc1 | 0.790123 | albuterol_similarity |
CC(C)(C)NCC(O)c1cc(Cl)c(O)c(Cl)c1 | 0.785714 | albuterol_similarity |
CC(C)(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(CO)c1 | 0.780952 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccc(Cl)c(Cl)c1 | 0.775758 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)c(N)c1 | 0.77193 | albuterol_similarity |
CC(C)(C)NCC(CO)c1ccc(O)c(N)c1 | 0.77193 | albuterol_similarity |
CC(C)c1ccc(C(O)CN)cc1O | 0.769231 | albuterol_similarity |
CC(C)NCC(O)c1ccc(O)c(N)c1 | 0.765432 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccccc1Cl | 0.765432 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccccc1Cl | 0.765432 | albuterol_similarity |
CC(C)NCC(O)c1cccc(O)c1O | 0.765432 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccccc1Cl | 0.765432 | albuterol_similarity |
CC(C)(C)NCC(O)c1ccccc1F | 0.765432 | albuterol_similarity |
CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c(CO)c1 | 0.764444 | albuterol_similarity |
COc1cc(C(O)CNC(C)C)ccc1O | 0.761905 | albuterol_similarity |
Cc1cc(C(O)CN)ccc1O | 0.761905 | albuterol_similarity |
Cc1cc(C(O)CN)ccc1O | 0.761905 | albuterol_similarity |
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