drugs = {
    "Acetaminophen": "CC(=O)Nc1ccc(O)cc1",
    "Aspirin": "CC(=O)OC1=CC=CC=C1C(=O)O",
    "Atorvastatin": "CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4",
    "Atovaquone": "C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O",
    "Cefdinir": "C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O",
    "Chlorprothixene": "CN(CC/C=C1C2=CC=CC=C2SC3=C/1C=C(Cl)C=C3)C",
    "Cimetidine": "CC1=C(N=CN1)CSCCNC(=NC)NC#N",
    "Clomipramine": "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl",
    "Ethopropazine": "CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31",
    "Famotidine": "C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N",
    "Fluconazole": "C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O",
    "Granisetron": "CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C",
    "Leflunomide": "CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F",
    "Linezolid": "CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
    "Methixene": "CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24",
    "Molindone": "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C",
    "Paroxetine": "C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4",
    "Pergolide": "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC",
    "Rifampin": "C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C",
    "Simvastatin": "O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC",
    "Sitagliptin": "Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F",
    "Sofosbuvir": "C[C@@H](C(OC(C)C)=O)N[P@](OC[C@@H]1[C@H]([C@@](F)([C@@H](O1)N2C=CC(NC2=O)=O)C)O)(OC3=CC=CC=C3)=O",
}

# drug_smiles = [
#     "Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F", # [0]
#     r"O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC",
#     "C[C@@H](C(OC(C)C)=O)N[P@](OC[C@@H]1[C@H]([C@@](F)([C@@H](O1)N2C=CC(NC2=O)=O)C)O)(OC3=CC=CC=C3)=O",
#     "C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4",
#     "CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F",
#     "CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C", # [5] - Granisetron
#     "CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC",
#     "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C", # [7] Molidone
#     r"C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C",
#     r"C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O",
#     "CC1=C(N=CN1)CSCCNC(=NC)NC#N", # [10] - Cimetidine
#     """C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N""",
#     "C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O",
#     "CN(CC/C=C1C2=CC=CC=C2SC3=C/1C=C(Cl)C=C3)C",
#     "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl",
#     "CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24", # [15] - Methixene
#     "CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31",
#     "CC(=O)OC1=CC=CC=C1C(=O)O",
#     "C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O",
#     "CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F", # [19]
#     ]

# drug_names = [
#     "Sitagliptin", "Simvastatin", "Sofosbuvir", "Paroxetine", "Leflunomide",
#     "Granisetron", "Pergolide", "Molindone", "Rifampin", "Cefdinir",
#     "Cimetidine", "Famotidine", "Atovaquone", "Chlorprothixene", "Clomipramine",
#     "Methixene",  "Ethopropazine", "Aspirin", "Fluconazole", "Linezolid",
#     ]
