data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
47 | 13 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 14 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 15 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 16 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 17 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 18 | CN(CCCC(C)(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
47 | 19 | CN(CCCC(C)(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
47 | 20 | CN(CCCC(=O)O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
48 | 0 | OCCC(c1ccccc1)c1ccccc1 |
48 | 1 | OCCC(c1ccccc1)c1ccccc1 |
48 | 2 | OCCC(c1ccccc1)c1ccccc1 |
48 | 3 | OCCC(c1ccccc1)c1ccccc1 |
48 | 4 | OCCC(c1ccccc1)c1ccccc1 |
48 | 5 | OCCC(c1ccccc1)c1ccccc1 |
48 | 6 | OCCC(c1ccccc1)c1ccccc1 |
48 | 7 | OCCC(c1ccccc1)c1ccccc1 |
48 | 8 | OCCC(c1ccccc1)c1ccccc1 |
48 | 9 | OCCC(c1ccccc1)c1ccccc1 |
48 | 10 | OCCC(c1ccccc1)c1ccc(F)cc1 |
48 | 11 | OCCCC(=S)c1ccccc1 |
48 | 12 | OCCCC(c1ccccc1)c1ccc(F)cc1 |
48 | 13 | OCCCC(c1ccccc1)c1ccc(F)cc1 |
48 | 14 | OCCCC(c1ccccc1)c1ccc(F)cc1 |
48 | 15 | OCCCC(O)C(F)(F)F |
48 | 16 | OCCCC(N1CCOCC1)C(F)(F)F |
48 | 17 | OCCCC(N1CCOCC1)C(F)(F)F |
48 | 18 | OCCCC(N1CCOCC1)C(F)(F)F |
48 | 19 | OCCCC(N1CCOCC1)C(F)(F)F |
48 | 20 | OCCCC(N1CCOCC1)C(F)(F)F |
49 | 0 | CC(O)c1cn(CCCNCc2ccc(-n3ccnc3)cc2)nn1 |
49 | 1 | CC(O)c1cn(CCCNCCNc2cccc3ccccc23)nn1 |
49 | 2 | CC(O)c1cn(CCCNCCNc2cccc3ccccc23)nn1 |
49 | 3 | CC(O)c1cn(CCCNCCNc2ccc([N+](=O)[O-])c3nonc23)nn1 |
49 | 4 | CC(O)C(NCCCNc1cccc2ccccc12)c1ccc(-c2ccc(CN)s2)cc1 |
49 | 5 | CC(O)C(N)CNCc1ccc(CNc2ccc(C#N)c3ccccc23)cc1 |
49 | 6 | CC(O)C(N)CNCc1ccc(CNc2ccc(C#N)c3ccccc23)cc1 |
49 | 7 | CC(O)C(N)CNCc1ccc(CNc2ccc(C#N)c3ccccc23)cc1 |
49 | 8 | CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1 |
49 | 9 | CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1 |
49 | 10 | CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1 |
49 | 11 | CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1 |
49 | 12 | CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1 |
49 | 13 | CC(C)N(CCO)CCNc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2cc(OCCN(C)C)ccc2n1 |
49 | 14 | CC(C)N(CCO)CCNc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2cc(OCCN(C)C)ccc2n1 |
49 | 15 | CC(C)N(CCO)CCNc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2cc(OCCNCCO)ccc2n1 |
49 | 16 | CC(C)N(CCO)CCNc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2cc(OCCNCCO)ccc2n1 |
49 | 17 | CC(C)N(CCO)CCNc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2ncn(Cc3ccc(OCCN4CCOCC4)cc3)c2n1 |
49 | 18 | CC(C)(N)C(=O)NC(CNc1cc(NCCNCCN)cc2c(-c3ccccc3)cc(-c3ccccc3)nc12)COCc1ccc(-c2ccc(Cl)cc2)cc1 |
49 | 19 | CC(C)(N)C(=O)NC(CNc1cc(NCCNCCN)cc2c(-c3ccc(N)cc3)c(C#N)cnc12)COCc1ccc(-c2ccc(Cl)cc2)cc1 |
49 | 20 | CC(C)(N)C(=O)NC(CNc1cc(Nc2ccc(CNC3CCCCC3O)cc2Cl)cc2cccnc12)COCc1ccc(-c2ccc(Cl)cc2)cc1 |
50 | 0 | CNCC1(N)CC1 |
50 | 1 | CNCC1(N)CC1 |
50 | 2 | CNCC1(N)CC1 |
50 | 3 | CNCC1(O)CC1 |
50 | 4 | CNCC1(O)CCC(N)C1 |
50 | 5 | CNCC1(O)CCC(N)C1 |
50 | 6 | CNCC1(O)CCC(N)C1 |
50 | 7 | CNCC1(O)CC(N)c2ncccc21 |
50 | 8 | CNCC1(O)CC(N)c2ncccc21 |
50 | 9 | CNCC1(O)CC(N)c2ncccc21 |
50 | 10 | CNCC(O)C(N)C(=O)O |
50 | 11 | CNCC(O)CN1CCOCC1 |
50 | 12 | CNCC(O)CN1CC(O)Oc2ccccc21 |
50 | 13 | CNCC(O)Cn1nc2ccc3cccnc3c2n1 |
50 | 14 | CNCC(O)Cn1nc2ccc3cccnc3c2n1 |
50 | 15 | CNCC(O)Cn1nc2ccc3cccnc3c2n1 |
50 | 16 | CNCCN(C)C(=S)Nc1ccc(OC)nc1 |
50 | 17 | CNCCN(C)C(=S)Nc1ccc(OC)nc1 |
50 | 18 | CNCCN(C)C(=S)Nc1ncccc1O |
50 | 19 | CNCCN(C)c1nc(N)cc2occ(C(F)(F)F)c12 |
50 | 20 | CNCCN(C)c1nc(N)c(C(N)=O)c2c1CCC(C)(C)C2 |
51 | 0 | CC(=O)NCC(c1cccs1)n1ccnc1 |
51 | 1 | CC(=O)NCC(c1cccs1)N(C)C |
51 | 2 | CC(=O)NCC(c1cccs1)N(C)C |
51 | 3 | CC(=O)NCC(c1cccs1)N(C)C |
51 | 4 | CC(=O)NCC(c1cccs1)N(C)C |
51 | 5 | CC(=O)NCC(CO)C(N)=O |
51 | 6 | CC(=O)NCC(CO)C(N)=O |
51 | 7 | CC(=O)NCC(CO)C(N)=O |
51 | 8 | CC(=O)NCC(CO)C(N)=O |
51 | 9 | CC(=O)NCC(CO)C(N)=O |
51 | 10 | CC(=O)NCCC(NC(C)=O)C(=O)O |
51 | 11 | CC(=O)NCCC(NC(C)=O)C(=O)O |
51 | 12 | CC(=O)NCCC(NC(C)=O)C(=O)OC(C)C |
51 | 13 | CC(=O)NCCC(NC(=O)C(N)CC(=O)O)C(=O)O |
51 | 14 | CC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)O |
51 | 15 | CC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
51 | 16 | CC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(N)=O |
51 | 17 | CC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O |
51 | 18 | CC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O |
51 | 19 | CC(CCNC(=O)NC(C)(C)C)NC(=O)C(S)C(C)(C)C |
51 | 20 | CC(CCNC(=O)NC(C)(C)C)NC(=O)C(S)C(C)(C)C |
52 | 0 | COc1cc(CCC(=O)NCc2ccccc2F)cc(OC)c1OC |
52 | 1 | COc1cc(CCC(=O)NCc2ccccc2F)cc(OC)c1OC |
52 | 2 | COc1cc(CCC(=O)NCc2ccccc2F)cc(OC)c1OC |
52 | 3 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1O |
52 | 4 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1O |
52 | 5 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1O |
52 | 6 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1O |
52 | 7 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1 |
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