data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
76 | 4 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 5 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 6 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 7 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 8 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 9 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 10 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 11 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 12 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 13 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 14 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 15 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 16 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 17 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 18 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 19 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
76 | 20 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
77 | 0 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 1 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 2 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 3 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 4 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 5 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 6 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 7 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 8 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 9 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 10 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 11 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 12 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 13 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 14 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 15 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 16 | CC(F)C(C)C(=O)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 17 | CC(F)C(C)C(C)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 18 | CC(F)C(C)C(C)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 19 | CC(F)C(C)C(C)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
77 | 20 | CC(F)C(C)C(C)C=CCC1(=O)CCN2CN3CCC1N3C=CC=NCC2Cl |
78 | 0 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCC=CC1 |
78 | 1 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCC=CC1 |
78 | 2 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCC=CC1 |
78 | 3 | CCCC(=O)OC1CCC=C1C1(C=O)[PH](=O)NCN2CC21=CC(C)CF |
78 | 4 | CCCC(=O)OC1CCC=C1C1(C=O)[PH](=O)NCN2CC21=CC(C)CF |
78 | 5 | CCCC(=O)OC1CCC=C1C1(C=O)[PH](=O)NCN2CC21=CC(C)CF |
78 | 6 | CCCC(=O)OC1CCC=C1C1(C=O)[PH](=O)NCN2CC21=CC(C)CF |
78 | 7 | CCCC(=O)OC1CCC=C1C1(C=O)[PH](=O)NCN2CC21=CC(C)CF |
78 | 8 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 9 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 10 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 11 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 12 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 13 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 14 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 15 | CC1C=C23CN2CN[PH](=O)C3(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 16 | CC1C=C2N(C)CN[PH](=O)C2(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 17 | CC1C=C2N(C)CN[PH](=O)C2(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 18 | CC1C=C2N(C)CNC(#N)C2(C=O)C2=CCCC2OC(=O)CCCC1F |
78 | 19 | CC=C1C(O)OC(=O)CCCC(F)C(C)C=C2N(C)CN=C(#N)C12C=O |
78 | 20 | CC=C1C(O)OC(=O)CCCC(F)C(C)C=C2N(C)CN=C(O)C12C=O |
79 | 0 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 1 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 2 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 3 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 4 | CC=NCC(O)C=CCC(C(C=O)=CC=CCCl)=C(=O)O.CCF |
79 | 5 | CC=NCC(O)C=CCC(C(C=O)=CC=CCCl)=C(=O)O.CCF |
79 | 6 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 7 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 8 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 9 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 10 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 11 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 12 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 13 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 14 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 15 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 16 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 17 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 18 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 19 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
79 | 20 | CC=NCC(O)C=CCC(C(C=O)=CC=C1CS1)=C(=O)O.CCF |
80 | 0 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 1 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 2 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 3 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 4 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 5 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 6 | CCCCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 7 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 8 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 9 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 10 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 11 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 12 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
80 | 13 | CC=CCCC1NC(C=CC=O)(=CCl)CC(I)N=[N+](C)(C)CNC1C=C(C)O |
80 | 14 | CCCCCC1NC(C=CC=O)(=CCl)CC(I)N=[N+](C)(C)CNC1C=C(C)O |
80 | 15 | CCCCCC1NC(C=O)(=CCl)CC(I)N=[N+](C)(C)CNC1C.CCO.O |
80 | 16 | CCCCCC1NC(C=O)(=CCl)CC(I)N=[N+](C)(C)CNC1C.CCO.O |
80 | 17 | CCCCCC1NC(C=O)(=CCl)CC(I)N=[N+](C)(C)CNC1C.CCO.O |
80 | 18 | CCCCCC1NC(C=O)(=CCl)C=C(I)N=[N+](C)(C)CNC1C.CCO.O |
80 | 19 | CNCCCC1NC(C=O)(=CCl)C=C(I)N=[N+](C)(C)CCC1CC(C)O.O |
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