data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
23 | 17 | O=C(O)C1CC(O)(C(=O)O)C(c2ccccc2)N(Cc2ccccc2)C1=O |
23 | 18 | O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O |
23 | 19 | O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O |
23 | 20 | O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O |
24 | 0 | CN1CC(=O)OC1CC(c1ccccc1)P(=O)(O)O |
24 | 1 | CN1C(=O)OC(CC(=O)O)C1=O |
24 | 2 | CN1COC(CC(O)c2ccccc2)C1=O |
24 | 3 | CN1COC(CC(O)c2ccccc2)C1=O |
24 | 4 | CN1COC(CC(O)c2ccccc2)C1=O |
24 | 5 | CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 |
24 | 6 | CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 |
24 | 7 | CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 |
24 | 8 | CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 |
24 | 9 | CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21 |
24 | 10 | CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21 |
24 | 11 | CN1CCN(C(=O)c2ccccc2Br)C(C(=O)O)C1 |
24 | 12 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1 |
24 | 13 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1 |
24 | 14 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1 |
24 | 15 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1 |
24 | 16 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1 |
24 | 17 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1 |
24 | 18 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(O)CC1 |
24 | 19 | O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C(O)C(O)C(=O)N1CCCC1c1cccc(F)c1 |
24 | 20 | O=C(NN=Cc1ccccc1O)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 |
25 | 0 | CC(C)CN1CC(=O)C=CC1=O |
25 | 1 | CC(C)CN1CC(=O)C=CC1=O |
25 | 2 | CC(C)CN1CC(=O)C=CC1=O |
25 | 3 | CC(C)CN1CC(=O)C=CC1=O |
25 | 4 | CC(C)CN1CC(=O)C=CC1=O |
25 | 5 | CC(C)CN1C(=O)C=CC(=O)C12C=NCCC2 |
25 | 6 | CC(C)CN1C(=O)c2nc(N)sc2C(=O)C12C=NCCC2 |
25 | 7 | CC(C)CN1C(=O)c2nc(N)sc2C(=O)C12C=NCCC2 |
25 | 8 | CC(C)Cn1c(=O)c(O)cc2ccncc21 |
25 | 9 | CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21 |
25 | 10 | CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21 |
25 | 11 | CC(C)CNC(=O)c1cnc2c(Cl)cccc2c1O |
25 | 12 | CC(C)CNC(=O)c1cnc2c(Cl)cccc2c1O |
25 | 13 | CC(C)CNC(=O)c1cnc2c(O)cccc2c1O |
25 | 14 | CC(C)CNC(=O)c1cnc2c(O)cccc2c1O |
25 | 15 | CC(C)CNC(=O)c1cnc2c(O)cccc2c1O |
25 | 16 | CC(C)CNC(=O)c1cnc2c(Oc3ccc(Cl)cc3)cccc2c1O |
25 | 17 | CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1 |
25 | 18 | CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1 |
25 | 19 | CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1 |
25 | 20 | CC(C)(C)c1ccc(NC(=O)Nc2cnc3c(O)cccc3c2)cc1 |
26 | 0 | CCCCCCC#Cc1ccsc1 |
26 | 1 | CCCCCCC#CC(=O)O |
26 | 2 | CCCCCCCS(=O)(=O)O |
26 | 3 | CCCCCCCS(=O)(=O)O |
26 | 4 | CCCCCCCS(=O)(=O)O |
26 | 5 | CCCCCCCCS(=O)(=O)O |
26 | 6 | CCCCCCCCS(=O)(=O)O |
26 | 7 | CCCCCCCCS(=O)(=O)O |
26 | 8 | CCCCCCCCS(=O)(=O)O |
26 | 9 | CCCCCCCCS(=O)(=O)O |
26 | 10 | CCCCCCCCOS(C)(=O)=O |
26 | 11 | CCCCCCCCOS(C)(=O)=O |
26 | 12 | CCCCCCCCOC(=O)c1ccco1 |
26 | 13 | CCCCCCCCOC(=O)c1ccco1 |
26 | 14 | CCCCCCCCOC(=O)c1ccc(C)o1 |
26 | 15 | CCCCCCCCOC(=O)c1cc([N+](=O)[O-])co1 |
26 | 16 | CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1 |
26 | 17 | CCCCCCCCOC(=O)c1ccc(C)o1 |
26 | 18 | CCCCCCCCOC(=O)c1ccc(CS(C)(=O)=O)o1 |
26 | 19 | CCCCCCCCOC(=O)c1ccc(CS(C)(=O)=O)o1 |
26 | 20 | CCCCCCCCOC(=O)C(C)Oc1cc(C)ccc1C |
27 | 0 | c1ccc(-c2cc(-c3ccncc3)nc(N3CCCC3)n2)cc1 |
27 | 1 | c1ccc(C(Cc2ccncc2)c2ccc3c(c2)CCN3)cc1 |
27 | 2 | CCOc1ccc(-c2cc(-c3ccncc3)nc(N(C)C)n2)cc1 |
27 | 3 | CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1 |
27 | 4 | CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1 |
27 | 5 | CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1 |
27 | 6 | CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(Cl)cc1 |
27 | 7 | CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1 |
27 | 8 | CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1 |
27 | 9 | CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1 |
27 | 10 | CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1 |
27 | 11 | CCCCC1c2ncn(C)c2CCN1C(C)c1ccc(C(F)(F)F)cc1 |
27 | 12 | CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C |
27 | 13 | CCCCC1c2cnn(-c3ccc(Cl)c(Cl)c3)c2CCN1CC(C)C |
27 | 14 | CCCCC1c2cnn(-c3ccc(Cl)c(Cl)c3)c2CCN1CC(C)C |
27 | 15 | CCCCc1nc(N)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O |
27 | 16 | CCCCc1nc(N)nc(N)c1-c1ccc(C(C#N)c2ccc(OC)cc2)cc1 |
27 | 17 | CCCCCC1c2c(cnn2CC(C)(C)C)CCN1C(=O)c1ccc(Cl)cc1 |
27 | 18 | CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(O)CC2)cc1F |
27 | 19 | CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(O)CC2)cc1F |
27 | 20 | CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(OC)CC2)cc1F |
28 | 0 | CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12 |
28 | 1 | CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12 |
28 | 2 | CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12 |
28 | 3 | CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12 |
28 | 4 | CCOC(=O)N=NC(=O)c1ccccc1OC |
28 | 5 | CCOC(=O)N=NC(=O)c1ccccc1OC |
28 | 6 | CCOC(=O)N=NC(=O)c1ccccc1Oc1ccccc1 |
28 | 7 | CCOC(=O)N(C(=O)c1ccccc1Br)C1CCCCC1 |
28 | 8 | CCOC(=O)N(C(=O)c1ccccc1Br)C1C=CS(=O)(=O)C1 |
28 | 9 | CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1 |
28 | 10 | CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1 |
28 | 11 | CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1 |
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