data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
33 | 7 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 8 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 9 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 10 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 11 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 12 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 13 | CC1=CN=C2C=C(N)C=CBrCN(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 14 | CC1=CN=C2C=C(N)C=CBrCN(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 15 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 16 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 17 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 18 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 19 | CC1=CN=C2C=C(N)C=CBrCN(C#N)C3CN4CC=C(C13)C24.CCF |
33 | 20 | CC1=CN=C2C=C(N)C=CBrCN(C#N)C3CN4CC=C(C13)C24.CCF |
34 | 0 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 1 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 2 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 3 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 4 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 5 | CC(CC[PH]1=[N+](CCl)N=[N+](COC=O)[O+]=C1SC=O)OF.CF.FCF |
34 | 6 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 7 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 8 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 9 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 10 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 11 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 12 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 13 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 14 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 15 | CC1CCC2=[N+](N=[N+](COC=O)[O+]=C2SC=O)N(Cl)CC1.CF.FCF |
34 | 16 | CF.CNSC1=[O+][N+](COC=O)=N[N+]2=C1CCC(C)CCN2Cl.FCF |
34 | 17 | CF.CNSC1=[O+][N+](COC=O)=N[N+]2=C1CCC(C)CCN2Cl.FCF |
34 | 18 | CF.CNSC1=[O+][N+](COC=O)=N[N+]2=C1CCC(C)CCN2Cl.FCF |
34 | 19 | CF.CNSC1=[O+][N+](COC=O)=N[N+]2=C1CCC(C)CCN2Cl.FCF |
34 | 20 | CF.CNSC1=[O+][N+](COC=O)=N[N+]2=C1CCC(C)CCN2Cl.FCF |
35 | 0 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 1 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 2 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 3 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 4 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 5 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 6 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 7 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 8 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 9 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 10 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 11 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 12 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 13 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 14 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 15 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 16 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 17 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 18 | CC(=O)(O)NCC1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 19 | CC(C)(O)NC=C1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
35 | 20 | CC(C)(O)NC=C1(C=O)CC=C1C(=O)ONCO.O=CC1=CC=CC=C1 |
36 | 0 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(C)CC(C)C1.CO |
36 | 1 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 2 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 3 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 4 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 5 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 6 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 7 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 8 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 9 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 10 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 11 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 12 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 13 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 14 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 15 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 16 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 17 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 18 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 19 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
36 | 20 | CC.CCC(C)=C1CC=NNC2(=CN=CC=N2)NC(=O)CC(C)C1.CO |
37 | 0 | CC1CCC(=C2C=CCC2CN)C(=O)NCCC=CCCCC(=S)N1C |
37 | 1 | CC1CCC(=C2C=CCC2CN)C(=O)NCCC=CCCCC(=S)N1C |
37 | 2 | CC1CCC(=C2C=CCC2CN)C(=O)NCCC=CCCCC(=S)N1C |
37 | 3 | CC1CCC(=C2C=CCC2CN)C(=O)NCCC=CCCCC(=S)N1C |
37 | 4 | CC1CCC(=C2C=CCC2CN)C(=O)NCCC=CCCCC(=S)N1C |
37 | 5 | C=C1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 6 | CC1CCC(=C2C=CCC2CN)Cl(C)NCCC=CCCCC(=S)N1C |
37 | 7 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 8 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 9 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 10 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 11 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 12 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 13 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 14 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 15 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 16 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 17 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 18 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 19 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
37 | 20 | CC1=NCCC=CCCCC(=S)N(C)C(C)CCC1=C1C=CCC1CN |
38 | 0 | CC12=CC3=PC1NC(F)CC1C4CC=C(N=C(I)=CC41=I)C2(O)N3 |
38 | 1 | CC12=CC3=PC1NC(F)CC1C4CC=C(N=C(I)=CC41=I)C2(O)N3 |
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