data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
38 | 2 | COc1ccc(O)c(C=NCc2ccccn2)c1 |
38 | 3 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 4 | COc1c(O)c(CC=C(C)C)c2occc(=O)c2c1O |
38 | 5 | COc1c(O)c(CC=C(C)C)c2occ(-c3ccccc3)c(=O)c2c1O |
38 | 6 | COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O |
38 | 7 | COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O |
38 | 8 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 9 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 10 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 11 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 12 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2 |
38 | 13 | COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1O)O2 |
38 | 14 | COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1C |
38 | 15 | COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C |
38 | 16 | COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C |
38 | 17 | COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C |
38 | 18 | COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C |
38 | 19 | COc1c(C)c(O)c(C(=O)CNc2cc(S(=O)(=O)O)cc3ccccc23)c(O)c1C |
38 | 20 | COCC(=O)Nc1cc(C)c(Oc2ccccc2C(=O)NCCO)cn1 |
39 | 0 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 1 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 2 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 3 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 4 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 5 | Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
39 | 6 | Fc1ccc(CN(Cc2ccccc2)C2CC2)cc1 |
39 | 7 | C=CCNC1(c2ccc(OC)cc2)CC1 |
39 | 8 | C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1 |
39 | 9 | C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1 |
39 | 10 | C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1 |
39 | 11 | C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1 |
39 | 12 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 13 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 14 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 15 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 16 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 17 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 18 | C=CCNc1ccc(OC(C)C(=O)O)c(F)c1 |
39 | 19 | C=CCNc1ccc(OC(C)C(=O)OC)c(F)c1 |
39 | 20 | C=CCNc1ccc(OC(C)C(=O)OCC)c(F)c1 |
40 | 0 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 1 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 2 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 3 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 4 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 5 | CCCN=C(S)NN=Cc1ccccc1 |
40 | 6 | CCCN(Cc1ccccc1)N=Cc1ccc(O)cc1 |
40 | 7 | CCCN(Cc1ccccc1)N=Cc1ccc(O)cc1 |
40 | 8 | CCCN(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 |
40 | 9 | CCCN(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 |
40 | 10 | CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1 |
40 | 11 | CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1 |
40 | 12 | CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1 |
40 | 13 | CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1 |
40 | 14 | CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1 |
40 | 15 | CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 |
40 | 16 | CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 |
40 | 17 | CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 |
40 | 18 | CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(S(=O)(=O)N(C)c2ccccc2)c1 |
40 | 19 | CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(S(=O)(=O)N(C)c2ccccc2)c1 |
40 | 20 | CCCCN(Cc1ccccc1)C(=O)NN=Cc1ccc(O)c(O)c1 |
41 | 0 | Cc1cc(C(=O)CC(CC(=O)O)c2ccccc2)oc1CC(C)C |
41 | 1 | Cc1onc(C(=O)O)c1CCC(=O)NCC(C)C |
41 | 2 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)O |
41 | 3 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)O |
41 | 4 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C |
41 | 5 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C |
41 | 6 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C |
41 | 7 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 8 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 9 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 10 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 11 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 12 | Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O |
41 | 13 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C |
41 | 14 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C |
41 | 15 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C |
41 | 16 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C |
41 | 17 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C |
41 | 18 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C |
41 | 19 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)C1C |
41 | 20 | CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)C1C |
42 | 0 | CN1CCN(Cc2cccnc2)CC1 |
42 | 1 | O=[N+]([O-])NN=Cc1cccnc1 |
42 | 2 | O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1 |
42 | 3 | O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1 |
42 | 4 | O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1 |
42 | 5 | O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1 |
42 | 6 | O=[N+]([O-])NC(c1ccc(Cl)cc1)c1cccnc1 |
42 | 7 | O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1 |
42 | 8 | O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1 |
42 | 9 | O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1 |
42 | 10 | O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1 |
42 | 11 | O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1 |
42 | 12 | O=C(NN=Cc1ccc(O)nc1)c1ccc(Cl)cc1 |
42 | 13 | O=C(NN=Cc1ccc(O)nc1)c1ccc(Cl)cc1 |
42 | 14 | O=C(NN=Cc1ccc(Cl)o1)c1ccc(Cl)cc1 |
42 | 15 | O=C(NN=Cc1ccc(Cl)o1)c1ccc(Cl)cc1 |
42 | 16 | O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(O)nc1 |
42 | 17 | O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 |
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