data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
85 | 15 | C1=CN=CN=C1.CCCCC(NC)SC1(C)(CCO)NNClC(CN(C)CC)N1.O=O |
85 | 16 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(SC2CCC(C)N2C)NNCl1.O=O |
85 | 17 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(SC2CCC(C)N2C)NNCl1.O=O |
85 | 18 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(SC2CCC(C)N2C)NNCl1.O=O |
85 | 19 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(SC2CCC(C)N2C)NNCl1.O=O |
85 | 20 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(SC2CCC(C)N2C)NNCl1.O=O |
86 | 0 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 1 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 2 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 3 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 4 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 5 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 6 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 7 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 8 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 9 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 10 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 11 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 12 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 13 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 14 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 15 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 16 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 17 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 18 | C=CCC=CCF.CC(=CCCOC(C#N)C(=O)Cl)NC=CC1(C)=CC1Cl |
86 | 19 | C=CCC=CCF.CC(=CCCOC(C#N)C(=O)Cl)NC=CC1(C)=CC1Cl |
86 | 20 | C=CCC=CCF.CC(=CCCOC(C#N)C(=O)Cl)NC=CC1(C)=CC1Cl |
87 | 0 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 1 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 2 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 3 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 4 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 5 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 6 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 7 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 8 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 9 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 10 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 11 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 12 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 13 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 14 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 15 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 16 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 17 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 18 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 19 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
87 | 20 | CC(=O)(CC=CCl)CCNC=NC1=CC=CCC(=O)C=O=C1CC=CO |
88 | 0 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 1 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 2 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 3 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 4 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 5 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 6 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 7 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 8 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 9 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 10 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 11 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 12 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 13 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 14 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 15 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 16 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 17 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 18 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 19 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
88 | 20 | C1=CCC=C1.CC1=CNC23=NC=C2(C)N=C3C(=O)C(=O)C2(C)=NCOC=C2C1 |
89 | 0 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 1 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 2 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 3 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 4 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 5 | CC1=C2BrC(C3=NC(=O)N=C3C=CCC=O)=CC2=CC1.CC=CCC |
89 | 6 | CC1CC=C2C=C(C3=NC(=O)N=C3C=CCC=O)BrC21.CC=CCC |
89 | 7 | CC1CC=C2C=C(C3=NC(=O)N=C3C=CCC=O)BrC21.CC=CCC |
89 | 8 | CC1CC=C2C=C(C3=NC(=O)N=C3C=CCC=O)BrC21.CC=CCC |
89 | 9 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 10 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 11 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 12 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 13 | CC(CF)C1CC=C(C2=CC=CCC2)(C2=NC(=O)N=C2C=CCC=O)Br1 |
89 | 14 | CC(CF)C1CC=C(C2=CC=CCC2)(C2=NC(=O)N=C2C=CCC=O)Br1 |
89 | 15 | CC(CF)C1CC=C(C2=CC=CCC2)(C2=NC(=O)N=C2C=CCC=O)Br1 |
89 | 16 | CC(CF)C1CC=C(C2=CC=CCC2)(C2=NC(=O)N=C2C=CCC=O)Br1 |
89 | 17 | CC1CCC2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC12 |
89 | 18 | CC(CF)C1CC=C(C2=CC=CCC2)(C2=NC(=O)N=C2C=CCC=O)Br1 |
89 | 19 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 20 | O=CCC=CC1=NC(=O)N=C1C1(C2=CC=CCC2)=CC2=CCC(=O)C2Br1 |
90 | 0 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 1 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 2 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 3 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 4 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 5 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 6 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 7 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 8 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
90 | 9 | CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O |
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