bioihbjkbjnl/mcl2 huggingface dataset:
Drug: Minocycline, Candesartan, Candesartan cilexetil, Atorvastatin, Calcium
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@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1
Drug: Tamoxifen
SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
Drug: Mycophenolic Acid, Hydroxychloroquine, Chloroquine, Chloroquine diphosphate, Prednisone
SMILES: COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Drug: Fulvestrant, Exemestane
SMILES: CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
Drug: Thalidomide, Dexamethasone, Cyclophosphamide, Ixazomib
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
ClCCN(CCCl)P1(=O)NCCCO1
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
Drug: Cobicistat, GSK-2838232
SMILES: CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1
Drug: Paclitaxel, Carboplatin, Nivolumab
SMILES: [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]
Drug: Loperamide, Antidiarrheals, Colesevelam Hydrochloride
SMILES: CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Drug: Methylprednisolone, Methylprednisolone Acetate, Methylprednisolone Hemisuccinate, Prednisolone, Prednisolone acetate, Infliximab, Prednisolone hemisuccinate, Prednisolone phosphate
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
Drug: Venetoclax, Decitabine
SMILES: CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
Drug: Ezetimibe
SMILES: CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=NC=C(OCCCC(O)=O)C=N2)C2=C1C=CC(=C2)C(F)(F)F
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1
CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=NC=C(OCCCC(O)=O)C=N2)C2=C1C=CC(=C2)C(F)(F)F
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1
Drug: Arbaclofen placarbil, Baclofen
SMILES: CC(C)[C@H](OC(=O)NC[C@H](CC(O)=O)C1=CC=C(Cl)C=C1)OC(=O)C(C)C
CC(C)[C@H](OC(=O)NC[C@H](CC(O)=O)C1=CC=C(Cl)C=C1)OC(=O)C(C)C
Drug: Azithromycin, Doxycycline
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
Drug: Curcumin
SMILES: COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
Drug: Dexamethasone, Octreotide, Metoclopramide
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
Drug: Azacitidine, Fulvestrant, Cc-486
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Drug: Levofloxacin, Ofloxacin, Nemonoxacin
SMILES: C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1C[C@@H](C)C[C@H](N)C1)C1CC1
Drug: Betamethasone, Betamethasone Valerate, Betamethasone-17,21-dipropionate, Betamethasone benzoate, Bupivacaine, Betamethasone sodium phosphate
SMILES: CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
Drug: Etoposide, Amrubicin
SMILES: [H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
Drug: Valganciclovir, Letermovir
SMILES: COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O
Drug: Cyclophosphamide, Methotrexate, Abatacept, Tacrolimus
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Drug: Ezetimibe
SMILES: [H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1
Drug: Lapatinib
SMILES: CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]
Drug: Leucovorin, Folic Acid, Docetaxel, Fluorouracil, Oxaliplatin, Nivolumab, Relatlimab
SMILES: [H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
FC1=CNC(=O)NC1=O
Drug: Chenodeoxycholic Acid, Bezafibrate
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
Drug: Dexamethasone, Ixazomib
SMILES: CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Drug: Artesunate, Pyronaridine, Pyronaridine tetraphosphate, artesunate drug combination
SMILES: COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1
COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1
COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1
COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
Drug: Tamoxifen, Gefitinib
SMILES: COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
Drug: Rocuronium
SMILES: [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
Drug: Dabigatran
SMILES: CCCCCCOC(=O)\N=C(\N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=NC=CC=C3)N2C)C=C1
CCCCCCOC(=O)\N=C(\N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=NC=CC=C3)N2C)C=C1
CCCCCCOC(=O)\N=C(\N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=NC=CC=C3)N2C)C=C1
CCCCCCOC(=O)\N=C(\N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=NC=CC=C3)N2C)C=C1
Drug: Fulvestrant, Entinostat
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
NC1=CC=CC=C1NC(=O)C1=CC=C(CNC(=O)OCC2=CN=CC=C2)C=C1
Drug: Misoprostol, Mifepristone
SMILES: [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
SMILES: OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1
OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1
Drug: Clarithromycin, Dexamethasone, Pomalidomide
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
Drug: Moxidectin
SMILES: [H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N/OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
Drug: Anastrozole, Exemestane
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
Drug: Ticagrelor, Prasugrel Hydrochloride
SMILES: CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1
CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
Drug: Acetic Acid, Retinol acetate, Gossypol acetic acid, Gossypol
SMILES: CC(C)C1=C(O)C(O)=C(C=O)C2=C(O)C(=C(C)C=C12)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C=O
Drug: Abrocitinib
SMILES: CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1
CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1
CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1
Drug: Dexamethasone, Lenalidomide, Bortezomib
SMILES: FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Drug: Glycopyrrolate, Pharmaceutical Solutions
SMILES: C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
Drug: Doxycycline, Cephalexin, Trimethoprim, Sulfamethoxazole, Sodium Hypochlorite, Eusol
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
[O-]Cl
[O-]Cl
Drug: Calcitriol, Dihydroxycholecalciferols, Tretinoin, Isotretinoin
SMILES: C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Drug: Furosemide
SMILES: NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
Drug: Ezetimibe, Hypolipidemic Agents
SMILES: CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=NC=C(OCCCC(O)=O)C=N2)C2=C1C=CC(=C2)C(F)(F)F
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1
Drug: Tislelizumab
SMILES: CNC(=O)C1=C(C)OC2=CC(OC3=NC=NC4=CC(OC)=C(OC)C=C34)=CC=C12
NC1=CC(F)=CC=C1NC(=O)C1=CC=C(CNC(=O)\C=C\C2=CN=CC=C2)C=C1
Drug: Paclitaxel, Carboplatin, Mapatumumab, Antibodies, Monoclonal
SMILES: [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]
Drug: Ritonavir, TMC-310911
SMILES: CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
Drug: Everolimus, Pasireotide
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
NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
Drug: Everolimus, Fulvestrant
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
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Drug: Ribavirin, Grazoprevir, Ruzasvir, Uprifosbuvir
SMILES: COC1=CC2=NC3=C(CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)O3)C(C)(C)C)N=C2C=C1
CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(Cl)[C@@H]1O)OC1=CC=CC=C1
[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=NC=C(N1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CN=C(N3)[C@]3([H])CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C2N3[C@@H](OC4=C(C3=CC2=C1)C(F)=CC(=C4)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=CN=C(S1)C1CC1
CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(Cl)[C@@H]1O)OC1=CC=CC=C1
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Drug: Mirabegron, Solifenacin Succinate
SMILES: NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1
Drug: Morphine, Clopidogrel, Ticagrelor
SMILES: CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
Drug: Cabergoline, Clomiphene, Enclomiphene, Zuclomiphene
SMILES: CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
Drug: Prednisone, Sunitinib, Dasatinib, Abiraterone Acetate
SMILES: [H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
Drug: Clopidogrel
SMILES: COC(=O)[C@@H](N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=C(Cl)C=CC=C1
COC(=O)[C@@H](N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=C(Cl)C=CC=C1
COC(=O)[C@@H](N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=C(Cl)C=CC=C1
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
Drug: Navitoclax
SMILES: N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
[H][C@@](CCN1CCOCC1)(CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=C(CCC(C)(C)C2)C2=CC=C(Cl)C=C2)CC1)S(=O)(=O)C(F)(F)F
Drug: Niacinamide, Imatinib Mesylate, Dasatinib
SMILES: CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)=CC(=C1)C(F)(F)F
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
O[C@@H]1CCN(C1)C1=C(C=C(C=N1)C(=O)NC1=CC=C(OC(F)(F)Cl)C=C1)C1=CC=NN1
Drug: Letrozole, Fulvestrant, Leuprolide, Goserelin
SMILES: CC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
Drug: Ribavirin, Odalasvir
SMILES: COC1=CC2=NC(=CC(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](CC(=O)N3CCCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)=C2C=C1)C1=CC=CC=C1
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Drug: Erlotinib Hydrochloride, Fulvestrant
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Drug: Triamcinolone, Triamcinolone Acetonide, Triamcinolone hexacetonide, Antibodies, Monoclonal, Triamcinolone diacetate
SMILES: [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Drug: Prednisone, Interleukin 1 Receptor Antagonist Protein
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Drug: Paclitaxel, Heparin
SMILES: [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Drug: Metformin, Canagliflozin
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
CN(C)C(=N)NC(N)=N
Drug: Amiodarone
SMILES: CCCCN(CCCC)CCCC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(C=C2)C(=O)OC(C)C
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2
Drug: Sulindac, Erlotinib Hydrochloride
SMILES: COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
Drug: Cyclosporine, Lenalidomide, Cyclosporins
SMILES: NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Drug: Letrozole, Fulvestrant, Anastrozole, Exemestane
SMILES: CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
Drug: Leuprolide
SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1