mondalsou/lead_optimization_agent

1[2  {3    "round": 1,4    "input_smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1",5    "canonical_smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1",6    "molecular_weight": 266.3,7    "clogp": 0.45,8    "tpsa": 84.6,9    "qed_score": 0.638,10    "bbb_penetrates": true,11    "bbb_probability": 0.6,12    "cns_mpo_score": 4.55,13    "cns_class": "High",14    "num_alerts": 0,15    "rotatable_bonds": 8,16    "decision": "Progress",17    "gi_absorption": "High",18    "log_s": -1.4819  },20  {21    "round": 3,22    "input_smiles": "CC(C)NCC(O)COc1ccc(CC#N)cc1",23    "canonical_smiles": "CC(C)NCC(O)COc1ccc(CC#N)cc1",24    "molecular_weight": 248.3,25    "clogp": 1.2,26    "tpsa": 67.6,27    "qed_score": 0.712,28    "bbb_penetrates": true,29    "bbb_probability": 0.74,30    "cns_mpo_score": 4.92,31    "cns_class": "High",32    "num_alerts": 0,33    "rotatable_bonds": 7,34    "decision": "Progress",35    "gi_absorption": "High",36    "log_s": -1.737  },38  {39    "round": 5,40    "input_smiles": "CC(C)NCC(O)COc1cccc2ccccc12",41    "canonical_smiles": "CC(C)NCC(O)COc1cccc2ccccc12",42    "molecular_weight": 259.3,43    "clogp": 2.58,44    "tpsa": 41.5,45    "qed_score": 0.838,46    "bbb_penetrates": true,47    "bbb_probability": 0.9,48    "cns_mpo_score": 5.45,49    "cns_class": "High",50    "num_alerts": 0,51    "rotatable_bonds": 6,52    "decision": "Progress",53    "gi_absorption": "High",54    "log_s": -2.155  }56]