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 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 17 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 18 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 19 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
95 | 20 | CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO |
96 | 0 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 1 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 2 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 3 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 4 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 5 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 6 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 7 | CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O |
96 | 8 | CC[O+](O)CC1=CCC(C)C=C1COC(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 | CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O |
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 | CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C |
99 | 0 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 1 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 2 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 3 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 4 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 5 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 6 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 7 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 8 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 9 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 10 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 11 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 12 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 13 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 14 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 15 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 16 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 17 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 18 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 19 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |
99 | 20 | CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C |