data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
61 | 19 | CCC=C(C=CCOC=CC(NC(C)OC(=CC=O)CCO)SC)CC |
61 | 20 | CCC=C(C=CCOC=CC(NC(C)OC(=CC=O)CCO)SC)CC |
62 | 0 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 1 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 2 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 3 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 4 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 5 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 6 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 7 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 8 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 9 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 10 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 11 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 12 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 13 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 14 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 15 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 16 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 17 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 18 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 19 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
62 | 20 | CCOC.C[O+](C)NNC1CCCNC2=C3=C(C4C=CC=NC4)CC(=CC3)(C2)C1 |
63 | 0 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 1 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 2 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 3 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 4 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 5 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 6 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 7 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 8 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 9 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 10 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 11 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 12 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 13 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 14 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 15 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 16 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 17 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 18 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 19 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
63 | 20 | CC=C1CC=C2C(=O)C=CCCC3=CCCC2C(=C2CC32)C(=CC)N1 |
64 | 0 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 1 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 2 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 3 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 4 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 5 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 6 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 7 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 8 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 9 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 10 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 11 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 12 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 13 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 14 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 15 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 16 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 17 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 18 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 19 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
64 | 20 | C=CC(C)NCN=CNCCC.CCC(C=O)NN(Cl)CCN |
65 | 0 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 1 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 2 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 3 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 4 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 5 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 6 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 7 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 8 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 9 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 10 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 11 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 12 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 13 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 14 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 15 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 16 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 17 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 18 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 19 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
65 | 20 | C#CC1(C(CC)CC=NCCNC2(=O)C=CCC2)CC(N)NC1C=O |
66 | 0 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 1 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 2 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 3 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 4 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 5 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 6 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 7 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 8 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 9 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 10 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 11 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 12 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 13 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
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