List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
7301 DB09074 approved Olaparib 434.46 OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
7302 DB09075 approved Edoxaban 548.06 CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
7303 DB09076 approved Umeclidinium 428.60 OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
7304 DB09078 approved; investigational Lenvatinib 426.86 COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O
7305 DB09079 approved Nintedanib 539.63 COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1
7306 DB09080 approved Olodaterol 386.45 COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
7307 DB09081 approved; investigational Idebenone 366.50 COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O
7308 DB09082 approved Vilanterol 486.43 OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl
7309 DB09083 approved Ivabradine 468.59 COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
7310 DB09084 approved Benzydamine 309.41 CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
7311 DB09085 approved; vet_approved Tetracaine 264.37 CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
7312 DB09086 approved Eugenol 164.20 COC1=C(O)C=CC(CC=C)=C1
7313 DB09087 approved Potassium alum 258.21 [Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
7314 DB09088 approved; withdrawn Amylocaine 235.33 CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1
7315 DB09089 approved Trimebutine 387.48 CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1
7316 DB09090 approved Pinaverium 511.52 COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
7317 DB09091 approved; withdrawn Tixocortol 378.53 [H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
7318 DB09092 approved; withdrawn Xanthinol 311.34 CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C
7319 DB09093 approved; investigational; vet_approved Chlortetracycline 478.88 [H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
7320 DB09094 approved Podophyllin 1693.67 COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O
7321 DB09095 approved; investigational; withdrawn Difluocortolone 394.46 [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
7322 DB09096 approved Benzoyl peroxide 242.23 O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
7323 DB09097 approved; investigational Quinagolide 395.56 [H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
7324 DB09099 approved; investigational Somatostatin 1637.90 C[C@@H](O)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
7325 DB09101 approved Elvitegravir 447.88 [H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
7326 DB09102 approved; investigational Daclatasvir 738.89 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
7327 DB09104 approved; investigational Magnesium hydroxide 58.32 [OH-].[OH-].[Mg++]
7328 DB09110 approved; investigational Coenzyme M 142.20 OS(=O)(=O)CCS
7329 DB09112 approved; investigational Nitrous acid 47.01 ON=O
7330 DB09114 approved; investigational; withdrawn Colfosceril palmitate 734.04 [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
7331 DB09115 approved Diiodohydroxyquinoline 396.95 OC1=C2N=CC=CC2=C(I)C=C1I
7332 DB09116 approved; withdrawn Calcium carbimide 80.10 [Ca++].[N-]=C=[N-]
7333 DB09117 approved; investigational Paraldehyde 132.16 CC1OC(C)OC(C)O1
7334 DB09118 approved Stiripentol 234.30 CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
7335 DB09119 approved Eslicarbazepine acetate 296.33 CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12
7336 DB09120 approved; investigational Zucapsaicin 305.41 COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1
7337 DB09121 approved; withdrawn Aurothioglucose 392.18 OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O
7338 DB09123 approved Dienogest 311.43 [H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
7339 DB09124 approved Medrogestone 340.51 [H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
7340 DB09125 approved; investigational; vet_approved Potassium citrate 306.39 [K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
7341 DB09128 approved; investigational Brexpiprazole 433.57 O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
7342 DB09129 approved Chromic chloride 158.35 [Cl-].[Cl-].[Cl-].[Cr+3]
7343 DB09130 approved; investigational Copper 63.55 [Cu]
7344 DB09131 approved; investigational Cupric Chloride 134.45 Cl[Cu]Cl
7345 DB09132 approved Gadoteric acid 558.65 [Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1
7346 DB09133 approved Iothalamic acid 613.92 CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
7347 DB09134 approved Ioversol 807.12 OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
7348 DB09135 approved Ioxilan 791.12 CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I
7349 DB09136 approved Isosulfan blue 545.69 CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O
7350 DB09137 approved Technetium Tc-99m mebrofenin 486.14 [99Tc].[H]OC(=O)C([H])([H])N(C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])C1=C(C(Br)=C(C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
7351 DB09138 approved Technetium Tc-99m medronate 305.91 O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
7352 DB09139 approved Technetium Tc-99m oxidronate 290.91 [99Tc].OC(P(O)(O)=O)P(O)(O)=O
7353 DB09140 approved; vet_approved Oxygen 32.00 O=O
7354 DB09142 approved Sincalide 1143.27 CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
7355 DB09143 approved; investigational Sonidegib 485.51 [H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
7356 DB09144 approved; investigational Uridine triacetate 370.31 CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O
7357 DB09145 approved Water 18.02 O
7358 DB09146 approved Iron sucrose 866.55 O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
7359 DB09147 experimental Ferric pyrophosphate 745.21 [Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
7360 DB09148 approved Florbetaben (18F) 358.44 CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1
7361 DB09149 approved; investigational Florbetapir (18F) 359.43 [H]N(C1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])N=C(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[18F])C([H])=C2[H])C([H])=C1[H])C([H])([H])[H]
7362 DB09151 approved; investigational Flutemetamol (18F) 273.32 CNC1=C([18F])C=C(C=C1)C1=NC2=CC=C(O)C=C2S1
7363 DB09152 approved; vet_approved Nitrogen 28.01 N#N
7364 DB09153 approved; vet_approved Sodium chloride 58.44 [Na+].[Cl-]
7365 DB09154 approved; investigational Sodium citrate 258.07 [Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
7366 DB09155 approved; investigational; vet_approved Helium 4.00 [He]
7367 DB09156 approved Iopromide 791.11 COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
7368 DB09157 approved; investigational; vet_approved Carbon dioxide 44.01 O=C=O
7369 DB09158 approved Trypan blue free acid 872.87 CC1=CC(=CC=C1\N=N\C1=C(C=C2C=C(C=C(N)C2=C1O)S(O)(=O)=O)S(O)(=O)=O)C1=CC(C)=C(C=C1)\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O
7370 DB09160 approved Technetium Tc-99m tetrofosmin 898.86 O.O.[98Tc].CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC
7371 DB09161 approved; investigational Technetium Tc-99m sestamibi 775.96 [Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]
7372 DB09164 approved Technetium Tc-99m disofenin 449.32 [99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O
7373 DB09165 approved Technetium Tc-99m pyrophosphate 272.85 [99Tc+4].[O-]P([O-])(=O)OP([O-])([O-])=O
7374 DB09166 experimental Etizolam 342.85 CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
7375 DB09167 approved Dosulepin 295.44 CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
7376 DB09168 illicit 4-Phenylfentanyl 412.58 CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
7377 DB09169 illicit 3-Allylfentanyl 376.54 CCC(=O)N([C@@H]1CCN(CCC2=CC=CC=C2)C[C@@H]1CC=C)C1=CC=CC=C1
7378 DB09170 illicit β-Hydroxythiofentanyl 358.50 CCC(=O)N(C1CCN(CC(O)C2=CC=CS2)CC1)C1=CC=CC=C1
7379 DB09171 illicit β-Methylfentanyl 350.51 CCC(=O)N(C1CCN(CC(C)C2=CC=CC=C2)CC1)C1=CC=CC=C1
7380 DB09172 illicit Brifentanil 420.49 CCN1N=NN(CCN2CC[C@@H]([C@H](C)C2)N(C(=O)COC)C2=CC=CC=C2F)C1=O
7381 DB09173 illicit Butyrfentanyl 350.51 CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
7382 DB09174 illicit Lofentanil 408.54 CCC(=O)N(C1=CC=CC=C1)[C@]1(CCN(CCC2=CC=CC=C2)C[C@H]1C)C(=O)OC
7383 DB09175 experimental Mirfentanil 376.46 O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=NC=CN=C1)C1=CC=CO1
7384 DB09177 illicit p-Fluorofentanyl 354.47 CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
7385 DB09178 illicit Phenaridine 364.53 CCC(=O)N(C1CC(C)N(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1
7386 DB09179 experimental R-30490 380.53 CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CC=C2)CC1
7387 DB09180 illicit Thienylfentanyl 342.50 CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1
7388 DB09181 experimental Trefentanil 466.56 CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)C2=CC=CC=C2F)C2=CC=CC=C2)C1=O
7389 DB09182 illicit Benzylfentanyl 322.45 CCC(=O)N(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1
7390 DB09183 approved Dasabuvir 493.58 COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
7391 DB09184 investigational Edivoxetine 339.41 [H][C@]1(CNCCO1)[C@@](O)(CC1=C(OC)C=CC(F)=C1)C1CCOCC1
7392 DB09185 approved; investigational; withdrawn Viloxazine 237.30 CCOC1=CC=CC=C1OCC1CNCCO1
7393 DB09186 experimental Nisoxetine 271.36 CNCCC(OC1=CC=CC=C1OC)C1=CC=CC=C1
7394 DB09187 experimental Lortalamine 292.76 CN1CCC23NC(=O)CC(C2C1)C1=CC(Cl)=CC=C1O3
7395 DB09188 experimental Amedalin 294.40 CNCCC[C@]1(C)C(=O)N(C2=CC=CC=C12)C1=CC=CC=C1
7396 DB09189 experimental Daledalin 280.42 [H]N(C)CCCC1(C)CN(C2=CC=CC=C12)C1=CC=CC=C1
7397 DB09190 experimental Talopram 295.43 [H]N(C)CCCC1(OC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1
7398 DB09191 experimental Talsupram 311.49 [H]N(C)CCCC1(SC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1
7399 DB09192 experimental Tandamine 302.48 CCN1C2=CC=CC=C2C2=C1C(C)(CCN(C)C)SCC2
7400 DB09193 experimental CP-39,332 237.35 CNC1CC(C2=CC=CC=C2)C2=CC=CC=C2C1

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