data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
42 | 18 | O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 |
42 | 19 | O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 |
42 | 20 | O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 |
43 | 0 | O=C(Nc1ccccc1)c1cccnc1 |
43 | 1 | O=C(Nc1ccccc1)c1cccnc1 |
43 | 2 | O=C(Nc1ccccc1)c1cccnc1 |
43 | 3 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 4 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 5 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 6 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 7 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 8 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 9 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 10 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 11 | O=C(Nc1ccccc1)c1nnc[nH]1 |
43 | 12 | O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1 |
43 | 13 | O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1 |
43 | 14 | O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1 |
43 | 15 | O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1 |
43 | 16 | O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1 |
43 | 17 | O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1 |
43 | 18 | O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1 |
43 | 19 | O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1 |
43 | 20 | O=C(NCc1ccccc1)N(C1CCNCC1)S(=O)(=O)c1ccccc1 |
44 | 0 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 1 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 2 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 3 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 4 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 5 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 6 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 7 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 8 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 9 | O=C(NCCc1ccccc1)c1ccccc1 |
44 | 10 | O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-] |
44 | 11 | O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-] |
44 | 12 | O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-] |
44 | 13 | O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-] |
44 | 14 | O=C(NCCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1 |
44 | 15 | O=C(NCCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1 |
44 | 16 | O=C(NCCc1ccccc1)C(=O)c1ccccc1O |
44 | 17 | O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
44 | 18 | O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
44 | 19 | O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
44 | 20 | O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
45 | 0 | CC(C)=CCCC(C)=CCN1C(=O)OCC1CN1CCCCC1 |
45 | 1 | CC(C)=CCCC(C)=CCN1C(=O)OCC1CN1CCCCC1 |
45 | 2 | CC(C)=CCCC(C)=CCN1CCC(NC(=O)C2CCCCC2)CC1 |
45 | 3 | CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1 |
45 | 4 | CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1 |
45 | 5 | CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1 |
45 | 6 | CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1 |
45 | 7 | CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CC(C)C)CC1 |
45 | 8 | CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CC(C)(C)C)CC1 |
45 | 9 | CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1 |
45 | 10 | CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O |
45 | 11 | CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O |
45 | 12 | CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)CCC(C)C)C1O |
45 | 13 | CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccccc2)CC1 |
45 | 14 | CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccccc2)CC1 |
45 | 15 | CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccc(O)c(O)c2)CC1 |
45 | 16 | C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1c(C(C)C)noc1C(F)(F)F |
45 | 17 | C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCC)nc1C(C)(C)C |
45 | 18 | C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCC)nc1-c1cccc(OC)c1 |
45 | 19 | C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCCCC)nc1C(C)(C)C |
45 | 20 | C=C(C)COc1cc(C)c(CNC(=O)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1CCC(=O)O |
46 | 0 | Cc1cc(C(=O)NNC(=O)c2ccccc2)no1 |
46 | 1 | Cc1cc(C(=O)NNC(=O)c2ccc(F)cc2)no1 |
46 | 2 | Cc1cc(C(=O)NCc2ccc(F)cc2)no1 |
46 | 3 | Cc1cc(C(=O)NCc2ccc(F)cc2)no1 |
46 | 4 | Cc1cc(C(=O)NCc2ccc(F)cc2)no1 |
46 | 5 | Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1 |
46 | 6 | Cc1cc(CC(=O)Nc2ccc(F)cc2)no1 |
46 | 7 | Cc1cc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)no1 |
46 | 8 | CCC(=O)C(c1ccc(OC)cc1)N1CCN(Cc2ccccc2)CC1 |
46 | 9 | CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 |
46 | 10 | CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 |
46 | 11 | CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 12 | CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 13 | CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 14 | CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 15 | CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 16 | CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1 |
46 | 17 | CCC(CC)C(=O)N1CCC(O)(c2ccc(NS(C)(=O)=O)cc2)CC1 |
46 | 18 | CCC(CC)C(=O)N1CCC(O)(c2ccc(Oc3ccc(F)cc3)cc2)CC1 |
46 | 19 | CCC(CC)C(=O)N1CCC(O)(c2ccc(Oc3ccc(F)cc3)cc2)CC1 |
46 | 20 | CCC(CC)C(=O)N1CCC(O)(CN2CCN(c3ccc(F)cc3)CC2)CC1 |
47 | 0 | NC(CC(=O)Cc1ccccc1)C(=O)O |
47 | 1 | NC(CC(=O)Cc1ccccc1)C(=O)O |
47 | 2 | NC(CC(=O)Cc1ccccc1)=NN=Cc1ccccn1 |
47 | 3 | NC(CC(=O)O)C(=O)CCc1ccccc1F |
47 | 4 | NC(CC(=O)O)C(=O)CCc1ccccc1F |
47 | 5 | NC(CC(=O)O)C(=O)CCc1ccccc1F |
47 | 6 | NC(CC(=O)O)C(=O)CCc1ccccc1F |
47 | 7 | NC(CC(=O)O)C(=O)CCc1ccccc1F |
47 | 8 | CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl |
47 | 9 | CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O |
47 | 10 | CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O |
47 | 11 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
47 | 12 | CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F |
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