bioihbjkbjnl/mcl2 huggingface dataset:
Drug: Niacin, Atorvastatin, Simvastatin
SMILES: CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
SMILES: CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1
Drug: Sirolimus, Erlotinib Hydrochloride
SMILES: COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2
[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
SMILES: CCOCC1=CC(OC)=C(C(OC)=C1)C1=CC=C(C[C@H](NC(=O)C2=C(F)C=CC=C2F)C(O)=O)C=C1
CCOCC1=CC(OC)=C(C(OC)=C1)C1=CC=C(C[C@H](NC(=O)C2=C(F)C=CC=C2F)C(O)=O)C=C1
Drug: Everolimus, Sorafenib
SMILES: [H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
Drug: Clopidogrel, Prasugrel Hydrochloride, Cangrelor
SMILES: CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
Drug: Pyridoxine, Pyridoxal, Vitamin B 6, Rifampin, Rifapentine, Clofazimine, Isoniazid, Pyrazinamide, Ethambutol
SMILES: CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
NNC(=O)C1=CC=NC=C1
NC(=O)C1=NC=CN=C1
CC[C@@H](CO)NCCN[C@@H](CC)CO
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
CC1=C(O)C(CO)=C(CO)C=N1