data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
9 | 11 | Cc1nc(NC2=NC(O)CCN2)nc2ccc(C(=O)O)cc12 |
9 | 12 | Cc1nc(NC2=NC(O)c3ccccc3N2)nc2ccccc12 |
9 | 13 | Cc1nc(NC2=NC(O)c3ccccc3N2)nc2ccc(C(=O)N3CCCCC3)cc12 |
9 | 14 | Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12 |
9 | 15 | Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12 |
9 | 16 | Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12 |
9 | 17 | Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(NC(=O)c3ccco3)cc12 |
9 | 18 | CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1 |
9 | 19 | CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1 |
9 | 20 | CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1 |
10 | 0 | NC(CCCC(Cl)(Cl)Cl)C(=O)O |
10 | 1 | NC(CCCC(Cl)(Cl)Cl)C(=O)O |
10 | 2 | NC(CCCC(Cl)(Cl)Cl)C(=O)O |
10 | 3 | NC(CCCC(Cl)(Cl)Cl)C(=O)O |
10 | 4 | NC(CCCC(Cl)(Cl)Cl)C(=O)O |
10 | 5 | NC(CCCC(O)CCCl)C(=O)O |
10 | 6 | NC(CCCC(O)CCCl)C(=O)O |
10 | 7 | NC(CCCC(O)CCCl)C(=O)O |
10 | 8 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1 |
10 | 9 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1 |
10 | 10 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1 |
10 | 11 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O |
10 | 12 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O |
10 | 13 | NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O |
10 | 14 | NC(CCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O |
10 | 15 | CN(C)CCCCCC(O)C=CC(C)(C)C |
10 | 16 | CN(C)CCCCCC(O)(C=CC(C)(C)C)C(F)(F)F |
10 | 17 | CN(C)CCCCCC(O)C(C=Cc1ccccc1)CC(C)(C)C |
10 | 18 | CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccccc1 |
10 | 19 | CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccc(Cl)cc1 |
10 | 20 | CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccc(Cl)cc1 |
11 | 0 | COC(=O)C(c1ccccc1)c1ccccc1Cl |
11 | 1 | COC(=O)C(c1ccccc1)c1ccccc1Cl |
11 | 2 | COC(=O)C(c1ccccc1)c1ccccc1Cl |
11 | 3 | COC(=O)C(c1ccccc1)c1ccccc1Cl |
11 | 4 | COC(=O)C(c1ccccc1)c1ccccc1Cl |
11 | 5 | COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1 |
11 | 6 | COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1 |
11 | 7 | COC(=O)C(C=Cc1c(Cl)cccc1Cl)N1CCOCC1 |
11 | 8 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 9 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 10 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 11 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 12 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 13 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 14 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O |
11 | 15 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br |
11 | 16 | CC(C)C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br |
11 | 17 | CC(C)C(C(=O)Nc1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1ccccc1 |
11 | 18 | CC(C)C(C(=O)Nc1ccccc1Cl)N(C(=O)c1ccc2c(c1)OCO2)c1ccccc1 |
11 | 19 | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 |
11 | 20 | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1OC(F)F |
12 | 0 | O=C(Cc1ccccc1)Sc1ccccc1 |
12 | 1 | O=C(Cc1ccccc1)Oc1ccccc1 |
12 | 2 | O=C(Cc1ccccc1)Oc1ccccc1 |
12 | 3 | O=C(Cc1ccccc1)Oc1ccccc1 |
12 | 4 | O=C(Cc1ccccc1)Oc1ccccc1 |
12 | 5 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 6 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 7 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 8 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 9 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 10 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 11 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 12 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 13 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 14 | O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-] |
12 | 15 | O=C(Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] |
12 | 16 | O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F |
12 | 17 | O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F |
12 | 18 | O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F |
12 | 19 | O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F |
12 | 20 | O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F |
13 | 0 | Cc1ccc(-c2cccc(Cc3cccnc3)c2)cc1C |
13 | 1 | Cc1ccc(-c2cccc(Cc3cccnc3)c2)cc1C |
13 | 2 | Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1C |
13 | 3 | Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1C |
13 | 4 | Cc1ccc(-c2cccc(Cc3n[nH]c(=S)[nH]3)c2)c(Cl)c1 |
13 | 5 | Cc1ccc(-c2cccc(Cc3n[nH]c(=S)[nH]3)c2)cc1C |
13 | 6 | Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C |
13 | 7 | Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C |
13 | 8 | Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1 |
13 | 9 | Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1 |
13 | 10 | Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1 |
13 | 11 | Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1C |
13 | 12 | Cc1ccc(-c2cccc(-c3ccc(-c4ncc5ccccc5c4C)cc3)c2)cc1C |
13 | 13 | Cc1ccc(-c2cccc(-c3ccc(CN4CCOCC4)cc3Cl)c2)cc1C(=O)O |
13 | 14 | Cc1ccc(-c2cccc(-c3ccc(CN4CCOCC4)cc3Cl)c2)cc1C(=O)O |
13 | 15 | CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2 |
13 | 16 | CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2 |
13 | 17 | CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2 |
13 | 18 | CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1CCCN1C(=O)c1ccccc1Cl |
13 | 19 | CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1Cc2cc(Cl)cc(Cl)c2CN1 |
13 | 20 | CC(C)c1ccc(-c2cccc(C3=NN(c4ccc(Cl)cc4)C(c4ccc(C(=O)O)cc4)C3)c2)cc1 |
14 | 0 | CNC(=S)CC1CCCN1 |
14 | 1 | CNC(=S)CC1CCCN1 |
14 | 2 | CNC(=S)CC1CCCN1 |
14 | 3 | CNC(=S)CC1CCCN1 |
14 | 4 | CNC(=S)CC1CCCN1 |
14 | 5 | CN(C)CCC1CCCN1 |