data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
0 | 0 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCCCNCl |
0 | 1 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCCCNCl |
0 | 2 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 3 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 4 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 5 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 6 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 7 | NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12.OCC=CNCl |
0 | 8 | C=CNCl.CO.NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12 |
0 | 9 | C=CNCl.CO.NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12 |
0 | 10 | C=CNCl.CO.NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12 |
0 | 11 | C=CNCl.CO.NCCNC1NS(=O)(=O)NClCNCl2(=O)CCC12 |
0 | 12 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 13 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 14 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 15 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 16 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 17 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 18 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 19 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
0 | 20 | CC.CC12CCC1C(NCCN)NS(=O)(=O)NClCN2.CNCl |
1 | 0 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 1 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 2 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 3 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 4 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 5 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 6 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 7 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 8 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 9 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 10 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 11 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 12 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 13 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 14 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 15 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 16 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 17 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 18 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 19 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
1 | 20 | CC=[O+]C(O)=CCCCN=CCC(=O)CC(C)C=CCC=NC=CC=CO |
2 | 0 | CC1NCC2CN(O)C3C4=CC(=CO4)[PH]2(=O)(C=O)NCN3P(C)N1 |
2 | 1 | CC1NCC2CN(O)C3C4=CC(=CO4)[PH]2(=O)(C#N)NCN3P(C)N1 |
2 | 2 | CC1NCC2CN(O)C3C4=CC(=CO4)[PH]2(=O)(C#N)NCN3P(C)N1 |
2 | 3 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 4 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 5 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 6 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 7 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 8 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 9 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 10 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 11 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 12 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 13 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 14 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 15 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 16 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 17 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 18 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 19 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
2 | 20 | CO[PH]12(=O)NCN3C(C4=CC1=CO4)N(O)CC2CNC(C)NP3C |
3 | 0 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 1 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 2 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 3 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 4 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 5 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 6 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 7 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 8 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 9 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 10 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 11 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 12 | CC(=O)C=CC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 13 | CC(=O)CCC=CNNCCC1=C2=C(CCCCCO2)C1 |
3 | 14 | COC1=C(CCCF)CC=1CCNNC=CC=CC(C)C |
3 | 15 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
3 | 16 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
3 | 17 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
3 | 18 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
3 | 19 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
3 | 20 | CC(C)CCCCNNCCC1=C2=C(CCCCO2C)C1 |
4 | 0 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 1 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 2 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 3 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 4 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 5 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 6 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 7 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 8 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 9 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 10 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 11 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 12 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 13 | C=[N+](C)CC(C)NSC=NC1=C(CCl)C=COC=[N+]1C.CO |
4 | 14 | CC(CN(C)C)NSC=NC1=C(O)C=COC=[N+]1C.CO |
4 | 15 | CC(CN(C)C)NSC=NC1=C(O)C=COC=[N+]1C.CO |
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