data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
0 | 0 | CCSC(=S)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 |
0 | 1 | CCSc1nc2cc(OCCCCCCCCCCNC(=O)C(C)(C)C)c(Cl)cc2s1 |
0 | 2 | CCSc1nc2cc(OCCCCCCCCCCNC(=O)C(C)(C)C)c(Cl)cc2s1 |
0 | 3 | CCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC |
0 | 4 | CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC |
0 | 5 | CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC |
0 | 6 | CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC |
0 | 7 | CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC |
0 | 8 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1ccc(N(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O |
0 | 9 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1ccc(N(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O |
0 | 10 | CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1 |
0 | 11 | CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1 |
0 | 12 | CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1 |
0 | 13 | CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1 |
0 | 14 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC)Cc1cncc(-c2cc(OC)c(OC)c(OC)c2)n1 |
0 | 15 | CCN(Cc1cncc(-c2cc(OC)c(OC)c(OC)c2)n1)C(=O)CCCCCCCNC(=O)C(N)CCCNC(=N)N |
0 | 16 | CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)CC2)Cc1ccccc1OC |
0 | 17 | CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)CC2)Cc1ccccc1OC |
0 | 18 | CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)c(F)cc14)CCCC3)CC2)Cc1ccccc1OC |
0 | 19 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(CN(CC)CCCCNC(=O)c2cnc3cc(OC)c(OC)cc3c2O)c1 |
0 | 20 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(CN(CC)CCCCNC(=O)c2cnc3cc(OC)c(OC)cc3c2O)c1 |
1 | 0 | CC(=O)C(c1ccccc1)c1ccccc1 |
1 | 1 | CC(=O)C(c1ccccc1)c1ccccc1 |
1 | 2 | CC(=O)C(c1ccccc1)c1ccccc1 |
1 | 3 | CC(=O)C(Cc1ccccc1)Nc1ccccc1 |
1 | 4 | CC(=O)C(Cc1ccccc1)Nc1ccccc1 |
1 | 5 | CC(=O)C(=Cc1ccccc1)c1ccccc1 |
1 | 6 | CC(C)C(=Cc1ccccc1)c1ccccc1 |
1 | 7 | CC(C)C(=Cc1ccccc1)C(=O)O |
1 | 8 | CC(C)C(=Cc1ccccc1)C(=O)O |
1 | 9 | CC(C)C(=Cc1ccccc1)C(=O)O |
1 | 10 | CC(C)C(=Cc1ccccc1)C(=O)O |
1 | 11 | CC(C)C(=O)C=Cc1ccccc1 |
1 | 12 | CC(C)C(=O)C=Cc1ccccc1 |
1 | 13 | CC(C)(C(=O)C=Cc1ccccc1)c1ccccc1 |
1 | 14 | CC(C)(C(=O)C=Cc1ccccc1)C(O)c1ccccc1 |
1 | 15 | CC(C)C(=O)C=Cc1ccc(O)cc1 |
1 | 16 | CC(C)C(=O)C=Cc1ccc(O)cc1 |
1 | 17 | CC(C)C(=O)C=Cc1ccc(O)cc1 |
1 | 18 | CC(C)(C(=O)C=Cc1ccc(O)cc1)C(N)C(=O)O |
1 | 19 | CC(C)(C(=O)C=Cc1ccc(O)cc1)C(N)C(=O)O |
1 | 20 | CC(C)C(=O)C=C(O)c1ccc2ccccc2c1 |
2 | 0 | c1cncc(Cc2ccccc2-c2nn[nH]n2)c1 |
2 | 1 | COc1nonc1Cc1cccnc1 |
2 | 2 | COc1nonc1Cc1cccnc1 |
2 | 3 | COc1nonc1Cc1cccnc1 |
2 | 4 | COc1cc(Cc2cccnc2)ncn1 |
2 | 5 | COc1cc(Cc2cccnc2)ncn1 |
2 | 6 | COc1cc(Cc2cccnc2)ncn1 |
2 | 7 | COc1ccccc1-c1nnc(-c2cccnc2)o1 |
2 | 8 | COc1ccccc1-c1nnc(-c2cccnc2)o1 |
2 | 9 | COc1ccccc1-c1nnc(-c2cccnc2)o1 |
2 | 10 | COc1ccccc1C=Cc1nn[nH]n1 |
2 | 11 | COc1ccccc1C=Cc1nn[nH]n1 |
2 | 12 | COc1ccccc1C=Cc1nn[nH]n1 |
2 | 13 | COc1ccccc1Cn1nnc(-c2ccco2)n1 |
2 | 14 | COc1ccccc1CNCc1ccoc1 |
2 | 15 | COc1ccccc1CNCc1ccoc1 |
2 | 16 | COc1ccccc1CNCc1ccoc1 |
2 | 17 | COc1ccccc1CNCc1ccoc1 |
2 | 18 | COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12 |
2 | 19 | COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12 |
2 | 20 | COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12 |
3 | 0 | CN=C(S)NCCc1ccccc1 |
3 | 1 | CN=C(S)NCCc1ccccc1 |
3 | 2 | CN=C(S)NCCc1ccccc1 |
3 | 3 | CN=C(S)NCCc1ccccc1 |
3 | 4 | CN=C(S)NCCCc1ccccc1 |
3 | 5 | CN=C(S)NCCCc1ccccc1 |
3 | 6 | CN=C(S)NCCCc1ccccc1 |
3 | 7 | CN=C(S)NCCCc1ccccc1 |
3 | 8 | CN=C(S)NCCCc1ccccc1 |
3 | 9 | CN=C(S)NCCCCO |
3 | 10 | CN=C(S)NCCCCO |
3 | 11 | CN=C(S)NCCCCOc1ccccc1 |
3 | 12 | CN=C(S)NCCCOc1ccccc1 |
3 | 13 | CN=C(S)NCCCOc1ccc(C)cc1 |
3 | 14 | CN=C(S)NCCCN(C)Cc1ccccc1 |
3 | 15 | CN=C(S)NCCCN(C)Cc1ccccc1 |
3 | 16 | CNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 |
3 | 17 | CNC(=O)CSc1nnc(Cc2ccccc2)n1CCOC |
3 | 18 | CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1Cc1ccccc1 |
3 | 19 | CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1Cc1ccccc1 |
3 | 20 | CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1CCO |
4 | 0 | O=C(c1ccc(Cl)cc1)c1cccnc1 |
4 | 1 | O=C(c1ccc(Cl)cc1)C(Cl)Cl |
4 | 2 | O=C(Cc1ccc(Cl)cc1)N1CCCC1 |
4 | 3 | O=C(Cc1ccc(Cl)cc1)Nc1cccnc1 |
4 | 4 | O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1 |
4 | 5 | O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1 |
4 | 6 | O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1 |
4 | 7 | O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1 |
4 | 8 | O=C(Cc1ccc(Cl)cc1)Nc1cccnc1 |
4 | 9 | O=C(Cc1ccc(Cl)cc1)Nc1cccnc1 |
4 | 10 | O=C(Cc1ccc(Cl)cc1)Nc1cccnc1 |
4 | 11 | O=C(Cc1ccc(Cl)cc1)Nc1cccnc1 |
4 | 12 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
4 | 13 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
4 | 14 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
4 | 15 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
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