data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
52 | 8 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1 |
52 | 9 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1 |
52 | 10 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1 |
52 | 11 | COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1 |
52 | 12 | COc1ccc(CCCC(=O)Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccccc2)cc1 |
52 | 13 | COc1ccc(CCCC(=O)Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(OC)cc2)cc1 |
52 | 14 | CCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1 |
52 | 15 | CCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCC |
52 | 16 | CCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCC |
52 | 17 | CCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCC |
52 | 18 | CCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCC |
52 | 19 | CCCCCCCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1 |
52 | 20 | CCCCCCCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)OCC)c1 |
53 | 0 | CN(C(=O)c1ccnc(O)c1)c1ccccc1 |
53 | 1 | CN(C(=O)c1ccnc(Oc2ccccc2)c1)C1CCCC1 |
53 | 2 | CN(C(=O)c1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1 |
53 | 3 | CN(C(=O)c1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1 |
53 | 4 | CN(C(=O)c1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1 |
53 | 5 | CN(C(=O)c1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1 |
53 | 6 | CN(C(=O)c1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1 |
53 | 7 | CN(C(=O)c1ccc(Oc2ccnc(F)c2)cc1)C1CCCCC1 |
53 | 8 | CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1 |
53 | 9 | CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1 |
53 | 10 | CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1 |
53 | 11 | CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1 |
53 | 12 | CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1 |
53 | 13 | CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1 |
53 | 14 | CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3F)c2)c1 |
53 | 15 | CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3F)c2)c1 |
53 | 16 | CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3F)c2)c1 |
53 | 17 | CN(C)c1cccc(NC(=O)c2cnc(Oc3ccc(F)cc3F)c(OCc3ccccc3)c2)c1 |
53 | 18 | CN(C)c1cccc(NC(=O)c2cnc(Oc3ccc(F)cc3F)cc2N)c1 |
53 | 19 | CN(C)c1cccc(NC(=O)c2cnc(Oc3ccc(F)cc3F)cc2NC(=O)c2ccccc2)c1 |
53 | 20 | CN(C)c1cccc(NC(=O)c2ccc(OC(=O)c3cnc(O)c(Cl)c3)cc2)c1 |
54 | 0 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1 |
54 | 1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccn3)CC2)cc1 |
54 | 2 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccn3)CC2)cc1 |
54 | 3 | COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1 |
54 | 4 | COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1 |
54 | 5 | COc1ccc(C(=O)N2CCCC(S(=O)(=O)N3CCOCC3)C2)cc1OC |
54 | 6 | COc1ccc(C(=O)N2CCCC(S(=O)(=O)N3CCOCC3)C2)cc1OC |
54 | 7 | COc1ccc(C(=O)N2CCCC(S(=O)(=O)N3CCOCC3)C2)cc1OC |
54 | 8 | COc1ccc(C(=O)N2CCCC(S(=O)(=O)N3CCOCC3)C2)cc1OC |
54 | 9 | COc1ccc(C(=O)N2CCC3CC(NS(C)(=O)=O)CCC3C2)cc1OC |
54 | 10 | COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC |
54 | 11 | COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC |
54 | 12 | COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC |
54 | 13 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 14 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 15 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 16 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 17 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 18 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 19 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
54 | 20 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1OC |
55 | 0 | CC1CCCC2(C1)CC1(CCCCN1)C1(CCCCN1)NC2CCc1nnn[nH]1 |
55 | 1 | CC1CC2(CCCNC3(CCCC(CCC#N)(c4nc5ccccc5[nH]4)CN3)C2CCCc2c[nH]cn2)C(CCc2cc[n+]([O-])cc2)C2(C1)C(Cc1cc[n+]([O-])cc1)NC1(OC(C)(C)OOC1(C)O)C1(CCCNC1)C2c1ccccc1 |
55 | 2 | CC1CC2(CC3(CCCNC4(CCCC(C#N)(CCCc5ccccc5)CN4)C3CCCc3c[nH]cn3)C1Cc1cccc(-c3nc4ccccc4[nH]3)[n+]1[O-])C(Cc1cc[n+]([O-])cc1)NC1(OC(C)(C)OOC1(C)O)C1(CCCNC1)C2(c1ccccc1)c1ncns1 |
55 | 3 | CC1CCCC2(C1)CC(C)CN(CCc1ccc[n+]([O-])c1)C21OC(C)(O)OOC1(C)O |
55 | 4 | CCOc1ncnc2c1nc(-c1nnc(Cc3ccccc3)o1)n2CC(C)C |
55 | 5 | CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc(C(C)(C)C)n1CC1CC1 |
55 | 6 | CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc(C(C)(C)C)n1CC1CC1 |
55 | 7 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)C)n1CC1CC1 |
55 | 8 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)C)n1CC1CC1 |
55 | 9 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1 |
55 | 10 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1 |
55 | 11 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1 |
55 | 12 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1CCN1CCOCC1 |
55 | 13 | CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(N)n1CC(C)CC |
55 | 14 | CCOC(=O)c1cnc2c(c1)nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
55 | 15 | CCOC(=O)c1cnc2c(c1)nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 |
55 | 16 | CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(S(C)(=O)=O)cc2)c1N1CCNC(CC)C1 |
55 | 17 | CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(S(C)(=O)=O)cc2)c1N1CCNC(CC)C1 |
55 | 18 | CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)c1N1CCNC(CC)C1 |
55 | 19 | CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)c1N1CCNC(CC)C1 |
55 | 20 | CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)c1N1CCNC(CC)C1 |
56 | 0 | CC(C)(C)C(NC(=O)CCc1ccccc1)(C(F)(F)F)C(F)(F)F |
56 | 1 | CC(C)(C)C(NC(=O)CCc1ccccc1)C(=O)N1CCOCC1 |
56 | 2 | CC(C)(C)C(NC(=O)CCc1ccccc1)C(=O)N1CCOCC1 |
56 | 3 | CC(C)(C)C(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 4 | CC(C)(C)C(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 5 | CC(C)(C)C(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 6 | CC(C)(C)C(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 7 | CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 8 | CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)O |
56 | 9 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)c1nc2ccccc2o1)C(C)(C)C |
56 | 10 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C |
56 | 11 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)C(C)(C)C |
56 | 12 | CC(C)C(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCC(C)(C)C |
56 | 13 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O)C(C)(C)C |
56 | 14 | CC(C)(C)C(CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1 |
56 | 15 | CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(N)=O |
56 | 16 | CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
56 | 17 | CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
56 | 18 | CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)c1nccs1 |
56 | 19 | CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O |
56 | 20 | CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O |
57 | 0 | O=C(Cc1ccccn1)Nc1ccccc1 |
57 | 1 | O=C(Cc1ccccn1)Nc1ccccc1 |
57 | 2 | O=C(Cc1ccccn1)Nc1ccccc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.