data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
23 | 17 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 18 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 19 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 20 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
24 | 0 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 1 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 2 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 3 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 4 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 5 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 6 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 7 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 8 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 9 | CCCF.O=C(CC(=O)NCCCl)CC(C[SH](=O)=O)C1(F)CC1 |
24 | 10 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 11 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 12 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 13 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 14 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 15 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CC1.CCCF |
24 | 16 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CN1C.CCCF |
24 | 17 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CN1C.CCCF |
24 | 18 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CN1C.CCCF |
24 | 19 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CN1C.CCCF |
24 | 20 | CC(=O)CC(CC(=O)CC(=O)NCCCl)C1(F)CN1C.CCCF |
25 | 0 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 1 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 2 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 3 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 4 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 5 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 6 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 7 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 8 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 9 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 10 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 11 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 12 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 13 | CC=CC(CCCCBr)N(CCC)OC=[SH](=O)CCC(C)CCF |
25 | 14 | CCCN1OC=[SH](CCC(C)CCF)=O=CC=CC1CCCCBr |
25 | 15 | CCCN1OC=[SH](CCC(C)CCF)=O=CC=CC1CCCCBr |
25 | 16 | CCCN1OC=C(CCC(C)CCF)C=CC=CC1CCCCBr |
25 | 17 | CCCN1OC=C(CCC(C)CCF)C=CC=CC1CCCCBr |
25 | 18 | CCCN1OC=C(CCC(C)CCF)C=CC=CC1CCCCBr |
25 | 19 | CCCN1OC=C(CCC(C)CCF)C=CC=CC1CCCCBr |
25 | 20 | CCCN1OC=C(CCC(C)CCF)C=CC=CC1CCCCBr |
26 | 0 | NCC(=CC=CCl)C1=C(C(C=NCl)C([SH]=CC=NC=O)BrC=O)NC=C=C1 |
26 | 1 | NCC(=CC=CCl)C1=C(C(C=NCl)C([SH]=CC=NC=O)BrC=O)NC=C=C1 |
26 | 2 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 3 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 4 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 5 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 6 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 7 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 8 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 9 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 10 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 11 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 12 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 13 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 14 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 15 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 16 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 17 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 18 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 19 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
26 | 20 | CON=CC=[SH]C(BrC=O)C(C=NCl)C1=C(C(=CC=CCl)CN)C=C=CN1 |
27 | 0 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 1 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 2 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 3 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 4 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 5 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 6 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 7 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 8 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 9 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 10 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 11 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 12 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 13 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 14 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 15 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 16 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 17 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)C(N)O |
27 | 18 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)=C(N)O |
27 | 19 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)=C(N)O |
27 | 20 | C=O.CCl.C[N+](=O)CC(C=CC1=C2CCCN3C(C=C1OC=O)SC=CC23)=C(N)O |
28 | 0 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 1 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 2 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 3 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 4 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 5 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 6 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 7 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 8 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 9 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 10 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
28 | 11 | CON=CN=C1C=CCN(C)C2CCCS(=O)C1=CC(C)=CCCOC2 |
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