data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
42 | 18 | CC(=O)CNIN=C(C)C1CC=S(C(C)(=O)CO)[N+]2=CC1=CC=C2 |
42 | 19 | CC(=O)CNIN=C(C)C1CC=S(C(C)(=O)CO)[N+]2=CC1=CC=C2 |
42 | 20 | CC(=O)CNIN=C(C)C1CC=S(C(C)(=O)CO)[N+]2=CC1=CC=C2 |
43 | 0 | CCl.COC12C(=S)CC1C(CCN)=CNC(ONCCCC=O)CN2C=O |
43 | 1 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 2 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 3 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 4 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 5 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 6 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 7 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 8 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 9 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 10 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 11 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 12 | CCl.COC12C(=S)CC1C(CCN)=CNC1(CN2C=O)OCC1CCC=O |
43 | 13 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 14 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 15 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 16 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 17 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 18 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 19 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
43 | 20 | CCl.COCCC1COC12CN(C=O)C1(OC)C(=S)CC1C(CCN)=CN2 |
44 | 0 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 1 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 2 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 3 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 4 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 5 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 6 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 7 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 8 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 9 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 10 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 11 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 12 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 13 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 14 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 15 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 16 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 17 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 18 | C=CC=C(CCNCC)NC=CC=CNF.CCCCl.NCC=CBrCC(F)F |
44 | 19 | C=CC=C(CCNC(C)C(=CCN)BrCC(F)F)NC=CC=CNF.CCCCl |
44 | 20 | C=CC=C(CCNC(C)C(=CCN)BrCC(F)F)NC=CC=CNF.CCCCl |
45 | 0 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 1 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 2 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 3 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 4 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 5 | CN(CC(=O)C(C=O)CN)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 6 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 7 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 8 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 9 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 10 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 11 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 12 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 13 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 14 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 15 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 16 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 17 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 18 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 19 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
45 | 20 | CCC(CN)C(=O)CN(C)SC1(F)=CCCC2CCCC2N1CCCCCl |
46 | 0 | CC=O.CF.O=CCCOC1=CC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 1 | CC=O.CF.O=CCCOC1=CC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 2 | CC=O.CF.O=CCCOC1=CC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 3 | CC=O.CF.O=CCCOC1=CC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 4 | CC=O.CF.O=CCCOC1=CC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 5 | CC=O.CF.O=C(O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 6 | C=[SH](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl.CC=O.CF |
46 | 7 | CC=O.CF.O=C=NCCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 8 | CC=O.CF.O=C=NCCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 9 | CC=O.CF.CONCCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 10 | CC=O.CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl.CF.COO |
46 | 11 | CC=O.CF.CN(O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 12 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 13 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 14 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 15 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 16 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 17 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 18 | CC=O.CF.C[N+](=O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 19 | CC=O.CF.CN(O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
46 | 20 | CC=O.CF.CN(O)CCCC1NC=CNCC(=O)NC1C1=NC=CC=C1Cl |
47 | 0 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 1 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 2 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 3 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 4 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 5 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 6 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 7 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 8 | CCCCC=CC1CC1C(=CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 9 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 10 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 11 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 12 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
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