data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
4 | 16 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 17 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 18 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 19 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 20 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
5 | 0 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 1 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 2 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 3 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 4 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 5 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 6 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 7 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 8 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 9 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 10 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 11 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 12 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 13 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 14 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 15 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 16 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 17 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 18 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 19 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
5 | 20 | CC=C(I)C=CCC(=O)P1CC=C(CC(=CNCCOC)CF)C1 |
6 | 0 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 1 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 2 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 3 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 4 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 5 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 6 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 7 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 8 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 9 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 10 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 11 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 12 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 13 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 14 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 15 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 16 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 17 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 18 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 19 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
6 | 20 | CN.CN1CCC2=CC34C5PC6(Cl)C(C=CCCC5[N+](=O)C63)C4[N+](=O)C=C21 |
7 | 0 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 1 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 2 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 3 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 4 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 5 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 6 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 7 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 8 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 9 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 10 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 11 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 12 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 13 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 14 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 15 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 16 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 17 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 18 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 19 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
7 | 20 | CC=O.CCC(=O)CC1CN=NC(=O)N2C3=NCl=CC2=C3CCC1(C)=O.O |
8 | 0 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 1 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 2 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 3 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 4 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 5 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 6 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 7 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 8 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 9 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 10 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 11 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 12 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 13 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 14 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 15 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 16 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 17 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 18 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 19 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
8 | 20 | CC(=O)CCC(C=O)SCC1C(C)C=C(N)CC1N |
9 | 0 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 1 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 2 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 3 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 4 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 5 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 6 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 7 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 8 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 9 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 10 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
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