data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
14 | 6 | CN(C)CCC1CCN(C)C1 |
14 | 7 | CN(C)CCCN1CCCCCCC1 |
14 | 8 | CN(C)CCCN1CCCCCCC1 |
14 | 9 | CN(C)CCCN1CCCCCCC1 |
14 | 10 | CN(C)CCCn1sc2ccccc2c1=O |
14 | 11 | CN(C)CCCn1sc2ccccc2c1=O |
14 | 12 | CN(C)CCCn1sc2ccccc2c1=O |
14 | 13 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 14 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 15 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 16 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 17 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 18 | CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O |
14 | 19 | CN(C)CCCN1C(=O)c2c(Cl)cccc2S1(=O)=O |
14 | 20 | CN(C)CCCN1C(=O)c2c(Cl)cccc2S1(=O)=O |
15 | 0 | COC(=O)C(CCCNC(=N)N)NC1=NCCN1 |
15 | 1 | COC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1 |
15 | 2 | COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1 |
15 | 3 | COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1 |
15 | 4 | COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1 |
15 | 5 | COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1 |
15 | 6 | COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1 |
15 | 7 | COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1 |
15 | 8 | COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1 |
15 | 9 | COC(=O)CCC(NC(=O)Cn1c(C)nc2ccccc21)C(=O)OC |
15 | 10 | COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC |
15 | 11 | COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC |
15 | 12 | COC(=O)CCC(NC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC |
15 | 13 | COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC |
15 | 14 | COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC |
15 | 15 | COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccccc3[nH]2)cc1 |
15 | 16 | COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1 |
15 | 17 | COC(=O)CCCC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1 |
15 | 18 | COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1 |
15 | 19 | COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1 |
15 | 20 | COC(=O)CCCCCNC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1 |
16 | 0 | CCOc1cccc(-c2cnn(C)c2)c1 |
16 | 1 | CCOc1cccc(-c2cnn(C)c2)c1 |
16 | 2 | CCOc1cccc(-c2cnn(C)c2)c1 |
16 | 3 | CCOc1cccc(-c2cnn(C)c2)c1 |
16 | 4 | CCOc1ccccc1-c1cn(-c2ccccc2)nc1C |
16 | 5 | CCOc1ccccc1-c1cn(-c2ccccc2)nc1-c1cccnc1 |
16 | 6 | CCOc1ccccc1-c1cnn(-c2c(F)cccc2F)c1 |
16 | 7 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O |
16 | 8 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O |
16 | 9 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O |
16 | 10 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O |
16 | 11 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O |
16 | 12 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N |
16 | 13 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N |
16 | 14 | CCOc1cc2c(cc1-c1nn(-c3c(F)cccc3F)cc1C(=O)O)OCO2 |
16 | 15 | CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C(=O)OC |
16 | 16 | CCOc1ccccc1-c1nn(C)c2c1C(=O)SCC(C)(C)N2 |
16 | 17 | CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F |
16 | 18 | CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F |
16 | 19 | CCOc1ccccc1C(=O)n1nc2c(sc3nc(C)cc(C)c32)c1OC |
16 | 20 | CCOc1ccccc1C(=O)n1nc2c(c1OC)CCc1cc3c(cc1-2)OCO3 |
17 | 0 | CN(C)CCCCCCCc1ccccc1 |
17 | 1 | CN(C)CCCCCCCCNC(=O)c1ccccc1 |
17 | 2 | CN(C)CCCCCCCCNC(=O)c1ccccc1 |
17 | 3 | CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1 |
17 | 4 | CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1 |
17 | 5 | CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1 |
17 | 6 | CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1 |
17 | 7 | CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1 |
17 | 8 | CN(C)CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 9 | CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 10 | CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 11 | CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 12 | CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 13 | CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 |
17 | 14 | CN(C)CCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1 |
17 | 15 | CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1 |
17 | 16 | CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1 |
17 | 17 | CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 |
17 | 18 | CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 |
17 | 19 | CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 |
17 | 20 | CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 |
18 | 0 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1 |
18 | 1 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1 |
18 | 2 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1 |
18 | 3 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1 |
18 | 4 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1 |
18 | 5 | O=C1c2ccccc2C(=O)N1Cc1ccc(C2=C(c3ccccc3)Cc3cc(F)sc32)cc1 |
18 | 6 | COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C)cc4)C(=O)C32)c(OC)c1 |
18 | 7 | COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C(F)(F)F)cc4)C(=O)C32)c(OC)c1 |
18 | 8 | COc1ccc(C2C(C(=O)c3ccc(I)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 |
18 | 9 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1OC |
18 | 10 | COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1 |
18 | 11 | COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC |
18 | 12 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC |
18 | 13 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC |
18 | 14 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC |
18 | 15 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC |
18 | 16 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC |
18 | 17 | COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C(=O)O)c(O)c4)ccc3C2=O)cc1OC |
18 | 18 | COc1ccc(C=CC(=O)c2cccc3c2C(=O)c2ccc(N(C)Cc4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC |
18 | 19 | COc1ccc(C=CC(=O)Nc2cccc3c2C(=O)c2ccc(-c4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC |
18 | 20 | O=C(CNc1ccc(C(=O)c2ccc(F)cc2)c2sc3ccc(C(=O)O)cc3c(=O)c12)Nc1ccc(OCCN2CCOCC2)cc1 |
19 | 0 | COc1ncc(NS(=O)(=O)c2ccc(C)s2)cc1C(F)(F)F |