data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
4 | 16 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
4 | 17 | O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1 |
4 | 18 | O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O |
4 | 19 | O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O |
4 | 20 | O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O |
5 | 0 | Oc1cccc(CS)c1 |
5 | 1 | Oc1ccccc1Cn1ccnc1 |
5 | 2 | Oc1ccccc1Cn1ccnc1 |
5 | 3 | Oc1ccccc1Cn1ccnc1 |
5 | 4 | Oc1ccccc1Cn1ccnc1 |
5 | 5 | Oc1c(Cl)cccc1Cn1ccnc1 |
5 | 6 | Oc1c(Cl)cccc1Cn1ccnc1 |
5 | 7 | Oc1c(Cl)cccc1Cn1ccnc1 |
5 | 8 | Oc1c(Cl)cccc1Cn1ccnc1 |
5 | 9 | Oc1c(Cl)cccc1Cn1ccnc1 |
5 | 10 | CNCc1c(Cl)cccc1SC |
5 | 11 | CNCc1c(Cl)cccc1SC |
5 | 12 | CNCc1c(Cl)cc(C)cc1SC |
5 | 13 | CNCc1cccc(Cl)c1 |
5 | 14 | CNCc1cccc(Cl)c1 |
5 | 15 | CNCc1cccc(Cl)c1OCc1ccccc1 |
5 | 16 | CNCc1cc(Cl)c(OCc2ccccc2)cc1Cl |
5 | 17 | CNCc1cc(Cl)c(OCC2CCNCC2)cc1Cl |
5 | 18 | CNCc1cc(Cl)c(OCCN2CCNCC2)cc1Cl |
5 | 19 | CNCc1cc(Cl)c(OCCN2CCNCC2)cc1Cl |
5 | 20 | CNCc1cc(Cl)c(OCCN2CCN(C)CC2)cc1Cl |
6 | 0 | CCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 |
6 | 1 | CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1 |
6 | 2 | CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1 |
6 | 3 | CCOC(=O)CC(NC(=O)c1ccccc1)c1c(OC)cc(OC)c(OC)c1OC |
6 | 4 | CCCCOC(=O)c1ccccc1NC(C)=O |
6 | 5 | CCCCOC(=O)c1ccccc1NC(=O)C(C)C |
6 | 6 | CCCCOC(=O)c1ccccc1NC(=O)C(C)C |
6 | 7 | CCCCOC(=O)c1ccccc1NC(=O)C(C)C |
6 | 8 | CCCCOC(=O)c1ccccc1NC(=O)C(C)C |
6 | 9 | CCCCOC(=O)c1ccccc1NC(=O)C(N)C(C)C |
6 | 10 | CCCCOC(=O)c1ccccc1NC(=O)c1ccccc1O |
6 | 11 | CCCCOC(=O)C(C)NC(=O)Nc1cc(Cl)cc(Cl)c1S(N)(=O)=O |
6 | 12 | CCCCOC(=O)C(C)NC(=O)Nc1c(Cl)cc(Cl)c(Cl)c1S(N)(=O)=O |
6 | 13 | CCCCC(=O)Nc1ccc2c(ncn2C(C)=O)c1OC(C)=O |
6 | 14 | CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1OC |
6 | 15 | CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(OC)c(OC)cc1OC |
6 | 16 | CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(OC)c(OC)c(OC)c1 |
6 | 17 | CCCCC(=O)NC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(Cl)(Cl)Cl |
6 | 18 | CCCCC(=O)NC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(OC)cc1 |
6 | 19 | CCCCC(=O)Nc1cc(Oc2c(C)cc(C(=O)O)cc2C)ccc1S(C)(=O)=O |
6 | 20 | CCCCC(=O)Nc1cc(Oc2ccc(NC(=O)C(C)(C)C)cc2)ccc1O |
7 | 0 | O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1 |
7 | 1 | O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1 |
7 | 2 | O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1 |
7 | 3 | O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12 |
7 | 4 | O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12 |
7 | 5 | O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12 |
7 | 6 | O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O |
7 | 7 | O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O |
7 | 8 | O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O |
7 | 9 | O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O |
7 | 10 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCCC1 |
7 | 11 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCCC1 |
7 | 12 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCc2ccccc21 |
7 | 13 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCc2ccccc21 |
7 | 14 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2-c2ccccc21 |
7 | 15 | O=C(C=Cc1ccc(F)cc1)NCC(=O)NCc1ccc2c(c1)OCO2 |
7 | 16 | O=C(C=Cc1ccc(F)cc1)CC(=O)NCCN1C(=O)c2ccccc2C1=O |
7 | 17 | O=C(C=Cc1ccc(F)cc1)CC(=O)NCCN1C(=O)c2ccccc2C1=O |
7 | 18 | O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O |
7 | 19 | O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O |
7 | 20 | O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O |
8 | 0 | O=C1C(O)=C(O)C(NCc2ccccc2)=CC1O |
8 | 1 | O=C1C(O)=C(O)C(NCc2ccccc2)=CC1O |
8 | 2 | Oc1c(NCc2ccccc2)c(O)c2ccccc2c1O |
8 | 3 | Oc1c(NCc2ccccc2)c(O)c2ccccc2c1O |
8 | 4 | Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O |
8 | 5 | Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O |
8 | 6 | Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O |
8 | 7 | O=C(O)C(Cc1ccccc1)Nc1c(O)c(O)c2ccccc2c1O |
8 | 8 | O=C(O)C(Cc1ccccc1)Nc1c(O)c(O)c2ccccc2c1O |
8 | 9 | Oc1c(O)c(CNC(c2ccccc2)c2ccccc2)c2ccccc2c1O |
8 | 10 | Oc1c(O)c(CNC(c2ccccc2)c2ccccc2)c2c(O)cccc2c1O |
8 | 11 | Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12 |
8 | 12 | Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12 |
8 | 13 | Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12 |
8 | 14 | COc1ccc(OC)c2c(OC)c(Nc3ccccc3C(N)=O)c(O)c(OC)c12 |
8 | 15 | COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3 |
8 | 16 | COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3 |
8 | 17 | COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3 |
8 | 18 | COc1c(NC(C)=O)c(OCc2cccc(OC(F)(F)F)c2)c2ccoc2c1Oc1cccc(C(N)=O)c1 |
8 | 19 | COc1ccc(COc2c(NC(C)=O)c(OC)c(OC)c3c(OC)ccc(OC)c23)cc1 |
8 | 20 | CNCC(O)C(O)C(O)C(O)COc1cc2c(cc1OC)OC(c1ccc(O)cc1)CC2 |
9 | 0 | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
9 | 1 | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
9 | 2 | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
9 | 3 | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
9 | 4 | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
9 | 5 | Cc1nc(N2CCN(CCO)CC2)nc2ccccc12 |
9 | 6 | Cc1nc(N2CCN(CCO)CC2)nc2ccccc12 |
9 | 7 | Cc1nc(N2CCN(CCO)CC2)nc2ccccc12 |
9 | 8 | Cc1nc(NC2=NCCCN2)nc2ccc(O)cc12 |
9 | 9 | Cc1nc(NC2=NCCCN2)nc2ccc(OCc3ccccc3)cc12 |
9 | 10 | Cc1nc(NC2=NCCCN2)nc2ccc(OCc3ccccc3)cc12 |