data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
33 | 7 | Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2 |
33 | 8 | Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2 |
33 | 9 | Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2 |
33 | 10 | Cc1c(OC2CC(C)(C)CC3(CCCCC3)C2)nc(OC2CCC(O)CC23CCCC2(CCCCC2)C3)c(OC2CC3(CCCCC3)CCC2O)c1OC1CCC(F)CC1 |
33 | 11 | Cc1cnccc1Oc1ncnc(O)c1N(C)C |
33 | 12 | Cc1cnccc1Oc1ncnc(OC(C)C)c1C |
33 | 13 | Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CCC(O)(c2ccccc2)CC12CCCC1(CCC(O)(C(=O)O)CC1)C2 |
33 | 14 | Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CCC(O)(c2ccccc2)CC12CCCC1(CCC(O)(C(=O)O)CC1)C2 |
33 | 15 | Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc(Oc2cccc(OC(F)(F)F)c2)c(OC2CCCCC23CCC(O)(CO)CC3)c1OC1CCCCC12CCC(O)(C(F)(F)F)CC2 |
33 | 16 | Cc1c(OC2C(O)C(Oc3cccc(F)c3)OC(OC(C)C)C2O)nc2ccccc2c1C |
33 | 17 | Cc1c(OC2C(O)C(Oc3cccc(F)c3)OC(OC(C)C)C2O)nc2ccccc2c1C |
33 | 18 | Cc1c(OC2C(O)C(OC(C)C)OC(Oc3cccc(F)c3)C2OC(=O)c2ccccc2)nc2ccccc2c1C |
33 | 19 | Cc1c(OC2C(O)C(OC(C)C)OC(Oc3cccc(F)c3)C2OC(=O)c2ccccc2)nc2ccccc2c1C |
33 | 20 | Cc1c(OC(F)(F)F)nc2ccccc2c1Oc1ccc2c(N(C)C)nccc2c1 |
34 | 0 | CN(C)C(=O)C1CCCC1Cc1nnc(SCC2CCCC2)o1 |
34 | 1 | CN(C)C(=O)C1CCCC1Cc1noc(C2CCCC2)n1 |
34 | 2 | CN(C)C(=O)C1C2C=CC(C2)C1C(=O)NCCc1cnc[nH]1 |
34 | 3 | CN(C)C(=O)C1C2C=CC(C2)C1C(=O)NCCc1cnc[nH]1 |
34 | 4 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1 |
34 | 5 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1 |
34 | 6 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1 |
34 | 7 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1 |
34 | 8 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1 |
34 | 9 | CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1 |
34 | 10 | CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1 |
34 | 11 | CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1 |
34 | 12 | CN(C)C(=O)CC1CC2(CCN(C(=O)CCCN3CCN(c4ccccn4)CC3)CC2)c2ccccc21 |
34 | 13 | CN(C)C(=O)CC1CC2(CCN(C(=O)CCCn3nnc(-c4ccco4)n3)CC2)c2ccccc21 |
34 | 14 | CN(C)C(=O)CC12CN(Cc3ccoc3)CC1CC1(CCN(C(=O)CCCNC(=O)C3CCC(O)CC3)CC1)C2 |
34 | 15 | CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O |
34 | 16 | CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O |
34 | 17 | CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O |
34 | 18 | CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O |
34 | 19 | CS(=O)(=O)CC(=O)NCCC(=O)N1CCC(CNC(=O)c2nc3cc(F)ccc3o2)CC1 |
34 | 20 | CS(=O)(=O)CC(=O)NCCC(=O)N1CCC(CNC(=O)c2nc3cc(F)ccc3o2)CC1 |
35 | 0 | O=C(c1ccccc1CN1CCN(Cc2ccccc2)CC1)N1CCCCCCC1 |
35 | 1 | O=C(c1ccccc1CN1CCN(Cc2ccccc2)CC1)N1CCCCCCC1 |
35 | 2 | O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1 |
35 | 3 | O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1 |
35 | 4 | O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1 |
35 | 5 | O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1 |
35 | 6 | O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccncc1 |
35 | 7 | O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1 |
35 | 8 | O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1 |
35 | 9 | O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1 |
35 | 10 | O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1 |
35 | 11 | O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1 |
35 | 12 | O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1 |
35 | 13 | O=C(Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)N4CCOCC4)cc23)c1)NCCc1ccccc1 |
35 | 14 | O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccccc1Cl |
35 | 15 | O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1 |
35 | 16 | O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1 |
35 | 17 | O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1 |
35 | 18 | O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1 |
35 | 19 | O=C(CCCN1CCN(c2cccc(NC(=O)c3cccc(Cl)c3)c2)CC1)NCCc1c[nH]c2ccccc12 |
35 | 20 | O=C(CCCN1CCN(c2cccc(NC(=O)c3cccc(Cl)c3)c2)CC1)NCCc1c[nH]c2ccccc12 |
36 | 0 | Cc1ccc(-c2csnn2)cc1 |
36 | 1 | Cc1ccc(-c2csnn2)cc1 |
36 | 2 | Cc1ccc(-c2csnn2)cc1 |
36 | 3 | Cc1ccc(-c2csnn2)cc1 |
36 | 4 | Cc1ccc(-c2csnn2)cc1Cl |
36 | 5 | Cc1ccc(-c2csnn2)cc1Cl |
36 | 6 | Cc1ccc(-c2csnn2)cc1Cl |
36 | 7 | Cc1ccc(-c2csnn2)cc1Cl |
36 | 8 | Cc1ccc(-c2nnsc2Cl)cc1 |
36 | 9 | Cc1ccc(-c2nnsc2Cl)cc1F |
36 | 10 | Cc1ccc(C=CC#N)cc1Cl |
36 | 11 | Cc1ccc(C=CC#N)cc1F |
36 | 12 | Cc1ccc(C=CC#N)cc1F |
36 | 13 | Cc1ccc(C=CC(=O)O)cc1Cl |
36 | 14 | Cc1ccc(C=CC(=O)O)cc1Cl |
36 | 15 | Cc1ccc(C=CC(=O)O)cc1Cl |
36 | 16 | Cc1ccc(C=CC(=O)O)cc1Cl |
36 | 17 | NCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1F |
36 | 18 | NCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1F |
36 | 19 | NCCc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |
36 | 20 | NCCc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |
37 | 0 | COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 |
37 | 1 | COc1ccc(C(C#N)c2ccccc2)cc1Cl |
37 | 2 | COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1 |
37 | 3 | COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1 |
37 | 4 | COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1 |
37 | 5 | COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1 |
37 | 6 | COc1cccc(C(C)(C)c2csc(C)c2)c1 |
37 | 7 | COc1cccc(C(C)(C)c2csc(C)c2)c1 |
37 | 8 | COc1cccc(C(C)(C)c2csc(C)c2)c1OC |
37 | 9 | COc1cccc(C(C)(C)c2csc(-c3ccccc3)c2)c1 |
37 | 10 | COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1 |
37 | 11 | COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1 |
37 | 12 | COc1ccccc1C(C)(C)c1csc(-c2ccc(O)cc2)c1 |
37 | 13 | COc1ccc(-c2cc(C(C)(C)c3ccccc3OC)cs2)cc1 |
37 | 14 | COc1ccc(-c2cc(C(C)(C)c3ccccc3OC)cs2)cc1 |
37 | 15 | COc1ccccc1C(C)(C)c1ccc(OC(C)C)c(C#N)c1 |
37 | 16 | COc1ccccc1C(C)(C)c1ccc(OC(=O)c2cccnc2)c([N+](=O)[O-])c1 |
37 | 17 | COc1ccccc1C(C)(C)c1ccc(OC(=O)c2ccc(Cl)s2)cc1 |
37 | 18 | COc1cc2c(cc1C(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C=CC(C)(C)O2 |
37 | 19 | COc1ccccc1C(C)(C)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 |
37 | 20 | COc1ccccc1C(C)(C)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 |
38 | 0 | COC1=CC(=O)c2[nH]c(C)cc2C1=O |
38 | 1 | COc1cc(CCC=O)c(O)cc1O |
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