data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
71 | 9 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 10 | CCCCC(=O)NC1C=NN2C[N+]12CC1=CCCCC2=C1(C(C)=NC)COCC2.O=O |
71 | 11 | CN=C(C)C12=C(CCCC=C1CN13CN1N=CC3C1=CClCCC1=O)CCOC2.O=O |
71 | 12 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCCC1C.O=O |
71 | 13 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 14 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 15 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 16 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 17 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 18 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 19 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
71 | 20 | CN=C(C)C1(CBrC)=C(F)CCCC=C1CN12CN1N=CC2C1=CClCC=C1C.O=O |
72 | 0 | CC(=CCCCC=O)CNC1(C)C2=CCCC=CCOC1OCC2 |
72 | 1 | CC(=CCCCC=O)CNC1CC2OCC=CCCC=C1CCO2 |
72 | 2 | CC(=CCCCC=O)CNC1CC2OCC=CC=CC=C1CCO2 |
72 | 3 | CC(=CCCCC=O)CNC1CC2OCC=CC=CC=C1CCO2 |
72 | 4 | CC(=CCCCC=O)CNC1CC2OCC=CC=CC=C1CCO2 |
72 | 5 | CC(=CCCCC=O)CNC1CC2OCC=CC=CC=C1CCO2 |
72 | 6 | CC=CC=CC=C1CCOC(O)CC1NCC(C)=CCCCC=O |
72 | 7 | CC(=CCCCC#N)CNC1CC2(O)CC=CC=CC=C1CCO2 |
72 | 8 | CC(=CCCCC#N)CNC1CC2(O)CC=CC=CC=C1CCO2 |
72 | 9 | CC(=CCCCC#N)CNC1CC2(O)CC=CC=CC=C1CCO2 |
72 | 10 | CC(=CCCCC#N)CNC1CC2(O)CC=CC=CC=C1CCO2 |
72 | 11 | CC(=CCCCC#N)CNC1CC2(O)CC=CC=CC=C1CCO2 |
72 | 12 | CC(=CCCCC#N)NCC1C[SH]2(=O)CC=CC=CC=C1CCO2 |
72 | 13 | CC(=CCCCC#N)NCC1C[SH]2(=O)CC=CC=CC=C1CCO2 |
72 | 14 | CCO[SH]1(=O)CC=CC=CC=CC(CNC(C)=CCCCC#N)C1 |
72 | 15 | CCO[SH]1(=O)CC=CC=CC=CC(CNC(C)=CCCCC#N)C1 |
72 | 16 | CCO[SH]1(=O)CC=CC=CC=CC(CNC(C)=CCCCC#N)C1 |
72 | 17 | CCO[SH]1(=O)CC=CC=CC=CC(CNC(C)=CCCCC#N)C1 |
72 | 18 | CCO[SH]1(=O)CC=CC=CC=CC(CNC(C)=CCCCC#N)C1 |
72 | 19 | CCCCCC=C(C)NCC1C=CC=CC=CC[SH](=O)(OCC)C1 |
72 | 20 | CCCCCC=C(C)NCC1C=CC=CC=CC[SH](=O)(OCC)C1 |
73 | 0 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 1 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 2 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 3 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 4 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 5 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 6 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 7 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 8 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 9 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 10 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 11 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 12 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 13 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 14 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 15 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 16 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 17 | C=NC=CC(=CC=CC)CC.CNN(F)CN=CC1=CC=NC=C1C |
73 | 18 | CCC1=CC=CC=O=NC=C1.CNN(F)CN=CC1=CC=NC=C1C |
73 | 19 | CCC1=CC=CC=O=NC=C1.CNN(F)CN=CC1=CC=NC=C1C |
73 | 20 | CCC1=CC=CC=O=NC=C1.CNN(F)CN=CC1=CC=NC=C1C |
74 | 0 | O=C1CC(=C2CO2)=CN2CCNC(=CCSC2=O)CCCN1 |
74 | 1 | O=C1CC(=C2CO2)=CN2CCNC(=CCSC2=O)CCCN1 |
74 | 2 | O=C1CC(=C2CO2)=CN2CCNC(=CCSC2=O)CCCN1 |
74 | 3 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 4 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 5 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 6 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 7 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 8 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 9 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 10 | O=C1SCC=C2CCCN=C(=O)CC(=C3CO3)=CN1CCN2 |
74 | 11 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 12 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 13 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 14 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 15 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 16 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 17 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 18 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 19 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
74 | 20 | CC1=NCCCC2=CCSC(=O)N(C=C(=C3CO3)C1)CCN2 |
75 | 0 | C=C(CC)CCN(C)C(C=CC1CCCC(C)C1C)C(CC)OC.OCl |
75 | 1 | C=C(CC)CCN(C)C(C=CC1CCCC(C)C1C)C(CC)OC.OCl |
75 | 2 | C=C(CC)CCN(C)C(C=CC1CCCC(C)C1C)C(CC)OC.OCl |
75 | 3 | C=C(CC)CCC(C)C(C(=O)C1CCCC(C)C1C)C(CC)NC.OCl |
75 | 4 | C=C(CC)CCC(C)C(C(=O)C1CCCC(C)C1C)C(CC)NC.OCl |
75 | 5 | C=C(CC)CCC(C)C(C(=O)C1CCCC(C)C1C)C(CC)NC.OCl |
75 | 6 | CCC(NC)C(C(=O)C1CCCC(C)C1C)C(C)CCN(C)CC.OCl |
75 | 7 | CCC(NC)C(C(=O)C1CCCC(C)C1C)C(C)CCN(C)CC.OCl |
75 | 8 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 9 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 10 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 11 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 12 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 13 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 14 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 15 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 16 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 17 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 18 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 19 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
75 | 20 | CCCC(C(=O)C(C(C)CCN(C)CC)C(CC)NC)C(C)CC.OCl |
76 | 0 | CCC=CCC(=O)C=CCNC(=O)NCS(=O)(=O)C1CO1.CN |
76 | 1 | CCC=CCC(=O)C=CCNC(=O)NCC(C)(O)C1CO1.CN |
76 | 2 | CC.CCC=CC1=O=C1C=CCNC(=O)NCC(C)(O)N(N)O |
76 | 3 | CC.CCC=CC(=O)CC=CCNC(=O)NCC(C)(O)N(N)O |
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