List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
701 DB00812 approved; vet_approved Phenylbutazone 308.37 CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
702 DB00813 approved; illicit; investigational; vet_approved Fentanyl 336.47 CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
703 DB00814 approved; vet_approved Meloxicam 351.40 CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
704 DB00815 approved Sodium lauryl sulfate 288.38 [Na+].CCCCCCCCCCCCOS([O-])(=O)=O
705 DB00816 approved Orciprenaline 211.26 CC(C)NCC(O)C1=CC(O)=CC(O)=C1
706 DB00817 approved; investigational Rosoxacin 294.31 CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
707 DB00818 approved; investigational; vet_approved Propofol 178.27 CC(C)C1=CC=CC(C(C)C)=C1O
708 DB00819 approved; vet_approved Acetazolamide 222.25 CC(=O)NC1=NN=C(S1)S(N)(=O)=O
709 DB00820 approved; investigational Tadalafil 389.40 [H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
710 DB00821 approved; vet_approved; withdrawn Carprofen 273.71 CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
711 DB00822 approved Disulfiram 296.54 CCN(CC)C(=S)SSC(=S)N(CC)CC
712 DB00823 approved Ethynodiol diacetate 384.51 [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
713 DB00824 approved; experimental Enprofylline 194.19 CCCN1C2=C(NC=N2)C(=O)NC1=O
714 DB00825 approved Levomenthol 156.27 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
715 DB00826 approved Natamycin 665.73 [H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3
716 DB00827 approved; investigational; withdrawn Cinoxacin 262.22 CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
717 DB00828 approved Fosfomycin 138.06 C[C@@H]1O[C@@H]1P(O)(O)=O
718 DB00829 approved; illicit; investigational; vet_approved Diazepam 284.74 CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
719 DB00830 approved; illicit Phenmetrazine 177.24 CC1NCCOC1C1=CC=CC=C1
720 DB00831 approved; investigational Trifluoperazine 407.50 CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
721 DB00832 approved Phensuximide 189.21 CN1C(=O)CC(C1=O)C1=CC=CC=C1
722 DB00833 approved Cefaclor 367.81 [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
723 DB00834 approved; investigational Mifepristone 429.59 [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]
724 DB00835 approved Brompheniramine 319.24 CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
725 DB00836 approved Loperamide 477.04 CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
726 DB00837 experimental Progabide 334.78 NC(=O)CCC\N=C(\C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1
727 DB00838 approved Clocortolone 410.91 [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
728 DB00839 approved; investigational Tolazamide 311.40 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
729 DB00841 approved Dobutamine 301.38 CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
730 DB00842 approved Oxazepam 286.71 OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
731 DB00843 approved Donepezil 379.49 COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1
732 DB00844 approved Nalbuphine 357.44 O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
733 DB00845 approved; investigational Clofazimine 473.40 CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
734 DB00846 approved Flurandrenolide 436.51 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
735 DB00847 approved; investigational Cysteamine 77.15 NCCS
736 DB00848 approved; investigational; vet_approved; withdrawn Levamisole 204.29 C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1
737 DB00849 approved Methylphenobarbital 246.26 CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
738 DB00850 approved Perphenazine 403.97 OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
739 DB00851 approved; investigational Dacarbazine 182.19 CN(C)\N=N\C1=C(N=CN1)C(N)=O
740 DB00852 approved Pseudoephedrine 165.23 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
741 DB00853 approved; investigational Temozolomide 194.15 CN1N=NC2=C(N=CN2C1=O)C(N)=O
742 DB00854 approved Levorphanol 257.37 [H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
743 DB00855 approved Aminolevulinic acid 131.13 NCC(=O)CCC(O)=O
744 DB00856 approved; experimental Chlorphenesin 202.64 OCC(O)COC1=CC=C(Cl)C=C1
745 DB00857 approved; investigational; vet_approved Terbinafine 291.43 CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
746 DB00858 illicit Drostanolone 304.47 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C
747 DB00859 approved Penicillamine 149.21 [H][C@](N)(C(O)=O)C(C)(C)S
748 DB00860 approved; vet_approved Prednisolone 360.44 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
749 DB00861 approved; investigational Diflunisal 250.20 OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1
750 DB00862 approved Vardenafil 488.60 CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
751 DB00863 approved Ranitidine 314.40 CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O
752 DB00864 approved; investigational Tacrolimus 804.02 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
753 DB00865 approved; illicit Benzphetamine 239.36 C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
754 DB00866 experimental; withdrawn Alprenolol 249.35 CC(C)NCC(O)COC1=CC=CC=C1CC=C
755 DB00867 approved; investigational Ritodrine 287.35 C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
756 DB00868 approved Benzonatate 603.74 CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
757 DB00869 approved Dorzolamide 324.44 CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
758 DB00870 approved; withdrawn Suprofen 260.31 CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
759 DB00871 approved Terbutaline 225.28 CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
760 DB00872 approved; investigational Conivaptan 498.57 CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
761 DB00873 approved; experimental Loteprednol 394.89 [H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
762 DB00874 approved; investigational; vet_approved Guaifenesin 198.22 COC1=CC=CC=C1OCC(O)CO
763 DB00875 approved; investigational; withdrawn Flupentixol 434.52 [H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
764 DB00876 approved Eprosartan 424.51 CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
765 DB00877 approved; investigational Sirolimus 914.19 [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
766 DB00878 approved; vet_approved; withdrawn Chlorhexidine 505.45 ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
767 DB00879 approved; investigational Emtricitabine 247.25 NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1
768 DB00880 approved; vet_approved Chlorothiazide 295.72 NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
769 DB00881 approved; investigational Quinapril 438.52 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
770 DB00882 approved; investigational Clomifene 405.96 CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
771 DB00883 approved; investigational Isosorbide dinitrate 236.14 [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
772 DB00884 approved; investigational Risedronic acid 283.11 OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
773 DB00885 approved; investigational Pemirolast 228.21 CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1
774 DB00886 investigational Omapatrilat 408.53 [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O
775 DB00887 approved Bumetanide 364.42 CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
776 DB00888 approved; investigational Mechlorethamine 156.05 CN(CCCl)CCCl
777 DB00889 approved; investigational Granisetron 312.42 CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
778 DB00890 approved; investigational Dienestrol 266.34 [H]\C(C)=C(/C(=C(\[H])C)/C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1
779 DB00891 approved Sulfapyridine 249.29 NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1
780 DB00892 approved; investigational Oxybuprocaine 308.42 CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC
781 DB00894 approved; investigational Testolactone 300.39 [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]
782 DB00895 approved Benzylpenicilloyl polylysine 626.77 [H]N[C@H](CCCCN)C(O)=O.[H]N[C@H](CCCCNC(=O)C(NC(=O)CC1=CC=CC=C1)[C@]1([H])N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O
783 DB00896 approved Rimexolone 370.53 [H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
784 DB00897 approved; investigational Triazolam 343.21 CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
785 DB00898 approved Ethanol 46.07 CCO
786 DB00899 approved Remifentanil 376.45 CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
787 DB00900 approved Didanosine 236.23 OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
788 DB00901 withdrawn Bitolterol 461.55 CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C
789 DB00902 approved Methdilazine 296.43 CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1
790 DB00903 approved; investigational Etacrynic acid 303.14 CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
791 DB00904 approved Ondansetron 293.36 CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
792 DB00905 approved; investigational Bimatoprost 415.57 CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
793 DB00906 approved; investigational Tiagabine 375.55 CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1
794 DB00907 approved; illicit Cocaine 303.35 [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
795 DB00908 approved; investigational Quinidine 324.42 [H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1
796 DB00909 approved; investigational Zonisamide 212.23 NS(=O)(=O)CC1=NOC2=CC=CC=C12
797 DB00910 approved; investigational Paricalcitol 416.64 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O
798 DB00911 approved; investigational Tinidazole 247.27 CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O
799 DB00912 approved; investigational Repaglinide 452.59 CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
800 DB00913 approved; illicit Anileridine 352.47 CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

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