data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
52 | 8 | CC=C1CC(NCC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 9 | CC=C1CC(O)=CN=N1.CC=NC=C(C)OC1CC2(C)=NC=CC1(=O)(F)=C2 |
52 | 10 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 11 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 12 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 13 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 14 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 15 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 16 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 17 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 18 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 19 | CC=C1CC(C=CC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 20 | CC=C1CC(C(=O)C=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
53 | 0 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 1 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 2 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 3 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 4 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 5 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 6 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 7 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 8 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 9 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 10 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 11 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 12 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 13 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 14 | C=C1N=CNC=C1C=CSCCCC12C=CN(C1)C1F(C(C)C)C12C |
53 | 15 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
53 | 16 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
53 | 17 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
53 | 18 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
53 | 19 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
53 | 20 | CC(C)F1C2N3C=CC(CCCSC=CC4=CNC=NN4C)(C3)C21C |
54 | 0 | O=CCNCNC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 1 | O=CCNCNC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 2 | O=CCNCNC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 3 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 4 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 5 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 6 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 7 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 8 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 9 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 10 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 11 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 12 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 13 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 14 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 15 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 16 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 17 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 18 | O=CCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 19 | CCCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
54 | 20 | CCCNC=CC(O)C(=O)NC(=O)CCC(Cl)C1C2C=CCC1NC2 |
55 | 0 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 1 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 2 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 3 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 4 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 5 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 6 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 7 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 8 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 9 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 10 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 11 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 12 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 13 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 14 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 15 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 16 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 17 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 18 | CC(C=O)CCNNCCC=CCC(=O)CC(=O)C(C)N=CO.NCF |
55 | 19 | CCC(C)CCNNCCC=CCC(=O)CC(=CNCN)C(C)N=CO |
55 | 20 | CC=C(C)CCNNCCC=CCC(=O)CC(=CNCN)C(C)N=CO |
56 | 0 | CC(=O)CCCOC(=O)C1=NC=CC1(C)=O.CCCN.CO |
56 | 1 | CC(=O)CCCOC(=O)C1=NC=CC1(C)=O.CCCN.CO |
56 | 2 | CC(=O)CCCOC(=O)C1=NC=CC1(C)=O.CCCN.CO |
56 | 3 | CC1(=O)C=CN=C1C(=O)OCCCC(=O)CC=CO.CCCN |
56 | 4 | CC1(=O)C=CN=C1C(=O)OCCCC(=O)CC=CO.CCCN |
56 | 5 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 6 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 7 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 8 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 9 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 10 | CC1(=O)C=CN=C1C(=O)OCCCCCC=CO.CCCN.O |
56 | 11 | C.CC1(=O)C=CN=C1C(=O)OCCCCCN=CO.CCCN.O |
56 | 12 | C.CC1(=O)C=CN=C1C(=O)OCCCCC[IH2]=O.CCCN.O |
56 | 13 | C.CC1(=O)C=CN=C1C(=O)OCCCCC[IH2]=O.CCCN.O |
56 | 14 | C.CC1(=O)C=CN=C1C(=O)OCCCCC[IH2]=O.CCCN.O |
56 | 15 | C.CC1(=O)C=CN=C1C(=O)OCCCCC[IH2]=O.CCCN.O |
56 | 16 | C.CCCN.O=CC1(=O)C=CN=C1C(=O)OCCCCCO |
56 | 17 | C.CCCN.O=CC1(=O)C=CN=C1C(=O)OCCCCCO |
56 | 18 | C.CCCN.O=CC1(=O)C=CN=C1C(=O)OCCCCCO |
56 | 19 | C.CCCN.O=CC1(=O)C=CN=C1C(=O)OCCCCCO |
56 | 20 | C.CCCN.O=CC1(=O)C=CN=C1C(=O)OCCCCCO |
57 | 0 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 1 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 2 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
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