data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
9 | 11 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 12 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 13 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 14 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 15 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 16 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 17 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 18 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 19 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
9 | 20 | CC(C)C(C)CCSC=NN1=CN=CC2C=CC=C21NNC=O |
10 | 0 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 1 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 2 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 3 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 4 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 5 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 6 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 7 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 8 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 9 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 10 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 11 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 12 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 13 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 14 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 15 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 16 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 17 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 18 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 19 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
10 | 20 | CC.CC=O.CS(=O)C(=O)C(=O)C1=CNC(=O)C(CO)CC1 |
11 | 0 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 1 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 2 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 3 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 4 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 5 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 6 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 7 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 8 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 9 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 10 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 11 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 12 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 13 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 14 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 15 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 16 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 17 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 18 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 19 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
11 | 20 | CCC=CC(C)(=O)N=C(O)(F)=CC(C)(C)F.CCOCC(C(C)=O)C(C)(C)C |
12 | 0 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 1 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 2 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 3 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 4 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 5 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 6 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 7 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 8 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 9 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 10 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 11 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 12 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 13 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 14 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 15 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 16 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 17 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 18 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 19 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
12 | 20 | CCOCC1C(C)C(C(N)CC(C)CC)C123=CC=CCC2(C(=O)CC(N)=O)C3.O=O |
13 | 0 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 1 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 2 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 3 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 4 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 5 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 6 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 7 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCCC=N2 |
13 | 8 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 9 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 10 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 11 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 12 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 13 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 14 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 15 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 16 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 17 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 18 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 19 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
13 | 20 | CC=O.CCC(=O)N1CC=C2CC=C3(C=CF)CC1=C3C(=O)C=CCOC=N2 |
14 | 0 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 1 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 2 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 3 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 4 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 5 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
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