data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
95 | 5 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 6 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 7 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 8 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 9 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 10 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 11 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 12 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 13 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 14 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 15 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 16 | CCCNC(=O)C(C)C1=C(CC)C(P(O)NC(O)NC(N)=O)OC=C1.CF |
95 | 17 | CCCNC(=O)C(C)C1=C(CC)=C(P(O)NC(O)NC(N)=O)OC=C1.CF |
95 | 18 | CCCNC(=O)C(C)C1=C(CC)=NOC=C1.CF.NC(=O)SC(O)NPO |
95 | 19 | CCCNC(=O)C(C)C1=C(CC)=NOC=C1.CF.NC(=O)SC(O)NPO |
95 | 20 | CCCNC(=O)C(C)C1=C(CC)=NOC=C1.CF.NC(=O)SC(O)NPO |
96 | 0 | CC[O+](C)CC1=NCC(C)C=C1CCC(=O)CC=CS(C)(=O)=O |
96 | 1 | CC[O+](C)CC1=NCC(C)C=C1CCC(=O)CC=CS(C)(=O)=O |
96 | 2 | CC[O+](C)CC1=NCC(C)C=C1CCC(=O)CC=CS(C)(=O)=O |
96 | 3 | CC[O+](C)CC1=NCC(C)C=C1CCC(=O)CC=CS(C)(=O)=O |
96 | 4 | CC[O+](C)CC1=NCC(C)C=C1CCC(=O)CC=CS(C)(=O)=O |
96 | 5 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 6 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 7 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 8 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 9 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 10 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 11 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 12 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 13 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 14 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 15 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 16 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 17 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 18 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 19 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
96 | 20 | CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O |
97 | 0 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 1 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 2 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 3 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 4 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 5 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 6 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 7 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 8 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 9 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 10 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 11 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 12 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 13 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 14 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 15 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 16 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 17 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 18 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 19 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
97 | 20 | CC1CC2NCC(C)N(C)COC3(=O)N(C=O)=C(C(S)=CC=O)CC=C23C1 |
98 | 0 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 1 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 2 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 3 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 4 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 5 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 6 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 7 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 8 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 9 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 10 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 11 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 12 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 13 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 14 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 15 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 16 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 17 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 18 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 19 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
98 | 20 | CCC(C=CCN=NCC1=NC(CC=CC(C)C)NCC1=O)(=CS)C1NS1 |
99 | 0 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 1 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 2 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 3 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 4 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 5 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 6 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 7 | CC=CNC1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 8 | CC=CNCC(=CC(C)C)CCCNNC(F)=C(C)N(C)C |
99 | 9 | CC=CNCC(=CC(C)C)CCCNNC(F)=C(C)N(C)C |
99 | 10 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 11 | CC=C(C)C1ON(C)C(C)=C(F)NNCCCC1=CC(C)C |
99 | 12 | CC=C(C)C1ON(C)C(C)=C(F)NNCCCC1=CC(C)C |
99 | 13 | CC.CNC1(C)CN(C)C(C)=C(F)NNCCCC1=CC(C)C |
99 | 14 | CC.CNC1(C)CN(C)C(C)=C(F)NNCCCC1=CC(C)C |
99 | 15 | CC.CCC1=C(C)N(C)CC(C)(NC)C(=CC(C)C)CCCNN1 |
99 | 16 | CC=C(C)C1(C)ON(C)C(C)=C(CC)NNCCCC1=CC(C)C |
99 | 17 | CC=C(C)C1(C)ON(C)C(C)=C(CC)NNCCCC1=CC(C)C |
99 | 18 | CC=N(=O)C1(C)CN(C)C(C)=C(CC)NNCCCC1=CC(C)C |
99 | 19 | CC=N(=O)C1(C)CN(C)C(C)=C(CC)NNCCCC1=CC(C)C |
99 | 20 | CC=N(=O)C1(C)CN(C)C(C)=C(CC)NNCCCC1=CC(C)C |
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