data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
---|---|---|
85 | 15 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 16 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 17 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 18 | C1=CC=NC=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 19 | C1=CC=NC=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 20 | C1=CC=NC=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)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(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 19 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
86 | 20 | C=CCC=CCF.CC(=CCCCC(C#N)C(=O)Cl)NC=CC(C)(=O)CCl |
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 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 1 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 2 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 3 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 4 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 5 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 6 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 7 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 8 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
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 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 14 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 15 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 16 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 17 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 18 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 19 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
89 | 20 | CC1CC=C2C=C(C3=CC=CCC3)(C3=NC(=O)N=C3C=CCC=O)BrC21 |
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 |
Subsets and Splits