data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
66 | 14 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 15 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 16 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 17 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 18 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 19 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
66 | 20 | CC(C)O[SH](C)C(=CN=CCC12CC=CC(C)N(C)C(O)N1CCC2)OS |
67 | 0 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 1 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 2 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 3 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 4 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 5 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 6 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 7 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 8 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 9 | O=CC=CC1=CClNCC2COC1N2C=CSCC=O |
67 | 10 | CCCSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 11 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 12 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 13 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 14 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 15 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 16 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 17 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 18 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 19 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
67 | 20 | CC=CSC=CN1C2CNClC=C(C=CC=O)C1OC2 |
68 | 0 | CN1CCCSNC2(C)=NCCCCCC2C(=O)OCC([N+](C)=O)C1 |
68 | 1 | CN1CCCSNC2(C)=NCCCCCC2C(=O)OCC([N+](C)=O)C1 |
68 | 2 | CN1CCCSNC2(C)=NCCCCCC2C(=O)OCC([N+](C)=O)C1 |
68 | 3 | CN1CCCSNC2(C)=NCCCCCC2C(=O)OCC([N+](C)=O)C1 |
68 | 4 | CN1CCCSNC2(C)=NCCCCCC2C(=O)OCC([N+](C)=O)C1 |
68 | 5 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 6 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 7 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 8 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 9 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 10 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 11 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 12 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 13 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 14 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 15 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 16 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 17 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 18 | CC1OCC([N+](C)=O)CN(C)CCCSNC2(C)=NCCCCCC12 |
68 | 19 | CC1OC2CC3(=NCCCCCC13)NSCCCN(C)CC2[N+](C)=O |
68 | 20 | CC1OC2CC3(=NCCCCCC13)NSCCCN(C)CC2[N+](C)=O |
69 | 0 | C.C1=C2CNCCN2CCO1.CN.NNC(O)=CC=CC=O |
69 | 1 | C.C1=C2CNCCN2CCO1.CN.NNC(O)=CC=CC=O |
69 | 2 | C.C1=C2CNCCN2CCO1.CN.NNC(O)=CC=CC=O |
69 | 3 | C.C1=C2CNCCN2CCO1.CN.NN=C(O)=CC=CC=O |
69 | 4 | C.C1=C2CNCCN2CCO1.CCC=CC=C(O)=NN.CN |
69 | 5 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 6 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 7 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 8 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 9 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 10 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 11 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 12 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 13 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 14 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 15 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 16 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 17 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 18 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 19 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
69 | 20 | C1=C2CNCCN2CCO1.C=CN.CCC=CC=C(O)=NN |
70 | 0 | CSCNC(C)SC=C1C=CC(CCNCC=O)=CN1.O=CF |
70 | 1 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CF |
70 | 2 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CF |
70 | 3 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CF |
70 | 4 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 5 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 6 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 7 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 8 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 9 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 10 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 11 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 12 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 13 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 14 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 15 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 16 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 17 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 18 | CCC(NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 19 | CCC(=NCSC)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
70 | 20 | CCC(=NN=[SH]C)SC=C1C=CC(CCNCC=O)=CN1.O=CCF |
71 | 0 | CCCCC(=O)CC1N=NCCN1CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 1 | CCCCC(=O)CC1N=NCCN1CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 2 | CCCCC(=O)CC1N=NCCN1CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 3 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 4 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 5 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 6 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 7 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 8 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
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