data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
28 | 12 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 13 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 14 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 15 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 16 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 17 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 18 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 19 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 20 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
29 | 0 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 1 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 2 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 3 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 4 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 5 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 6 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 7 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 8 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 9 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 10 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 11 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 12 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 13 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 14 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 15 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 16 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 17 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 18 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 19 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
29 | 20 | CCC(Br)=CCCSC(O)(C=O)C(C)CC=C(C)C1(F)CC(C)=CSC1C |
30 | 0 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 1 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 2 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 3 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 4 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 5 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 6 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 7 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 8 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 9 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 10 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 11 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 12 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 13 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 14 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 15 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 16 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 17 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 18 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 19 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
30 | 20 | CCC=C1C2=CCC(=S1NC=NC(=CNCC=O)C(C)=O)C=[SH]2.O=C(=O)O |
31 | 0 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 1 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 2 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 3 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 4 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 5 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 6 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 7 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 8 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 9 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 10 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 11 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 12 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 13 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 14 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 15 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 16 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 17 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 18 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 19 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
31 | 20 | C.CF.COCCC=CC1=C2C3=CC(=NCSCC(C)C(=NC(C)=C3)C1)C2=CN |
32 | 0 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 1 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 2 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 3 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 4 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 5 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 6 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 7 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 8 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 9 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 10 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 11 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 12 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 13 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 14 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 15 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 16 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 17 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 18 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 19 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
32 | 20 | O=CC(=CC1=CC=CC=C1)N1CN=NCC2CC(=O)C(=CC=CO)C21 |
33 | 0 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 1 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 2 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 3 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 4 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 5 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
33 | 6 | CC1=CN=C2C=C(N)C=CBrC=C(C=O)C3CN4CC=C(C13)C24.CCF |
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