data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
19 | 1 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 2 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 3 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 4 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 5 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 6 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 7 | CCC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
19 | 8 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)C=NC2C |
19 | 9 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 10 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 11 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 12 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 13 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 14 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 15 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 16 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 17 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 18 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 19 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
19 | 20 | CCC1=CC=CN2C3=CC4=C1(CCOC4)C(=N3)C(=O)C=CNC(=O)CNC2C |
20 | 0 | CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2NC=O)SC4C=C(Cl)C3C1 |
20 | 1 | CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2NC=O)SC4C=C(Cl)C3C1 |
20 | 2 | CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2NC=O)SC4C=C(Cl)C3C1 |
20 | 3 | C.CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2N)SC4C=C(Cl)C3C1 |
20 | 4 | C.CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2N)SC4C=C(Cl)C3C1 |
20 | 5 | C.CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2N)SC4C=C(Cl)C3C1 |
20 | 6 | C.CC(C)C1CCC23(C)NC4=CP(C)(=[N+]2N)SC4C=C(Cl)C3C1 |
20 | 7 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 8 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 9 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 10 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 11 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 12 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 13 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 14 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 15 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 16 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 17 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 18 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 19 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
20 | 20 | CON[N+]1=P2(C)C=C(CS2)NC12(C)CCC(C(C)C)CC2C(N)=O |
21 | 0 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 1 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 2 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 3 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 4 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 5 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 6 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 7 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 8 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 9 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 10 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 11 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 12 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 13 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 14 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 15 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 16 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 17 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 18 | CCC1=CCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 19 | CCC1NCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
21 | 20 | CCC1NCC(C)N2C3CC=CC4=C3C=[N+]2OCC(C=CC1(Cl)NO)C4=O |
22 | 0 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C1CC21 |
22 | 1 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C1CC21 |
22 | 2 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 3 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 4 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 5 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 6 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 7 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 8 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 9 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 10 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 11 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 12 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 13 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 14 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 15 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 16 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 17 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 18 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 19 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
22 | 20 | CCC1=CNC2=NCC(F)NC1(CC=C1C=CC#C1C)C(N)N2 |
23 | 0 | CC1=CC2=CC=C1C1(C(=O)CC=CC(=O)C=O)=NC(Br)[N+]21N |
23 | 1 | CC1=CC2=CC=C1C1(C(=O)CC=CC(=O)C=O)=NC(Br)[N+]21N |
23 | 2 | CC1=CC2=CC=C1C1(C(=O)CC=CC(=O)C=O)=NC(Br)[N+]21N |
23 | 3 | CC1=CC2=CC=C1C1(C(=O)CC=CC(=O)C=O)=NC(Br)[N+]21N |
23 | 4 | CC1=CC2=CC=C1C1(C(=O)CC=CC(=O)C=O)=NC(Br)[N+]21N |
23 | 5 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 6 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 7 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 8 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 9 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 10 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 11 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 12 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 13 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 14 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 15 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
23 | 16 | N[N+]12C3=CC=C4C(=C3)CC=C(C=O)C=CNC(=O)C41=NC2Br |
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