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Drug-combination-synergy
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Drug-combination-synergy/DrugCombPred_DrugCombDB/drug/data/Smiles/DrugCombDB_drugs.csv

DrugCombDB_drugs.csv 50KB
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drug_nameidsmiles
05-FU0C1=C(C(=O)NC(=O)N1)F
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5LAPATINIB5CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
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12GEMCITABINE12C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
13METFORMIN13CN(C)C(=N)N=C(N)N
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16VINBLASTINE16CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
17VINORELBINE17CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
18CYTARABINE HYDROCHLORIDE18C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.Cl
19ARSENIC TRIOXIDE19[O-2].[O-2].[O-2].[As+3].[As+3]
20IMIQUIMOD20CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N
21TOPOTECAN HYDROCHLORIDE21CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.Cl
22TRETINOIN22CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
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26AZACYTIDINE26C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
27MITOTANE27C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
28CARMUSTINE28C(CCl)NC(=O)N(CCCl)N=O
29FLUDARABINE BASE29C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)F)N
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33ERLOTINIB HYDROCHLORIDE33COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl
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36DEXRAZOXANE36C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
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38QUINACRINE HYDROCHLORIDE38CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl
39RALOXIFENE39C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
40LETROZOLE40C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
41CELECOXIB41CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
42AMIFOSTINE42C(CN)CNCCSP(=O)(O)O
43MITOXANTRONE43C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
44METHOXSALEN44COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
45ALLOPURINOL45C1=NNC2=C1C(=O)NC=N2
46TAMOXIFEN CITRATE46CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
47ANASTROZOLE47CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
48PRALATREXATE48C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
49FULVESTRANT49C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
50DAUNORUBICIN HYDROCHLORIDE50C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl
51HYDROXYUREA51C(=O)(N)NO
52DACARBAZINE52CN(C)/N=N/C1=C(NC=N1)C(=O)N
53LOMUSTINE53C1CCC(CC1)NC(=O)N(CCCl)N=O
54LENALIDOMIDE54C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
55PAZOPANIB HYDROCHLORIDE55CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N.Cl
56VISMODEGIB56CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl
57GEFITINIB57COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
58MEGESTROL ACETATE58CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
59TENIPOSIDE59COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
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65VANDETANIB65CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC
66dacarbazine66CN(C)/N=N/C1=C(NC=N1)C(=O)N
67Fotemustine67CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC
68AMD 47368CC1=CC=CC=N1.N.Cl[Pt]Cl
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70Vinorelbine tartrate70CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
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75monastrol75CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C
76Ciliobrevin D76C1=CC2=C(C=C1Cl)N=C(NC2=O)C(=C(C3=C(C=C(C=C3)Cl)Cl)O)C#N
77IRINOTECAN77CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
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82Moxifloxacin hydrochloride monohydrate82COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.O.Cl
83norfloxacin83CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
84SPARFLOXACIN84C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
85LEVOFLOXACIN85C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
86ciprofloxacin86C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
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88FOMEPIZOLE88CC1=CNN=C1
89DISULFIRAM89CCN(CC)C(=S)SSC(=S)N(CC)CC
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91naringenin91C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
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93BOSUTINIB (SKI-606)93CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
94PD17395594CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC
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96VATALANIB (PTK787) 2HCL96C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl
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103TANDUTINIB (MLN518)103CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5
104Wortmannin from Penicillium funiculosum104CC(=O)O[C@@H]1C[C@]2(C(CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C
105A-674563105CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=CC=C4)N
1064-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol106COC1=CC=C(C=C1)C1=C(C)NN=C1C1=C(O)C=C(O)C=C1
107PH-797804107CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C
108sulfasalazine108C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
109CHIR-124109C1CN2CCC1[C@@H](C2)NC3=C(C(=O)NC4=C3C=C(C=C4)Cl)C5=NC6=CC=CC=C6N5
110Flavopiridol110CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
111PURVALANOL B111CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
112purvalanol A112CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl
113MENADIONE113CC1=CC(=O)C2=CC=CC=C2C1=O
114PENTAMIDINE114C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N
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116PLX-4720116CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F
117Ingenol 3-angelate117C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
118Fasudil118C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
119Y-27632119C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
120LEFLUNOMIDE120CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
121Pyridone 6121CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O
122EMODIN122CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
123Fingolimod123CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
124PAZOPANIB124CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N
125FISETIN125C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
126SAXAGLIPTIN126C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N
127LINAGLIPTIN127CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
128SITAGLIPTIN128C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
129BATIMASTAT (BB-94)129CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC
130Chlorhexidine Base130C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(N)/N=C(/N)\NC2=CC=C(C=C2)Cl)N)/N)Cl
131TOLCAPONE131CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
132DECITABINE132C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O
133TIPIFARNIB133CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
134CD 437134C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
135TAZAROTENE135CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
136TAMIBAROTENE136CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C
137BEXAROTENE137CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
138HYDROCORTISONE138C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
139cyclosporin A139CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
140AZATHIOPRINE140CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
141KETOPROFEN141CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
142KETOROLAC142C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
143FLURBIPROFEN143CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
144INDOMETHACIN144CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
145LORNOXICAM145CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3
146ASPIRIN146CC(=O)OC1=CC=CC=C1C(=O)O
147TENOXICAM147CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3
148histamine148C1=C(NC=N1)CCN
149cetirizine149C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
150LORATADINE150CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
151Chloropyramine hydrochloride151CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.Cl
152diphenhydramine152CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
153ketotifen153CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
154CYPROHEPTADINE154CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
155azelastine155CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
156famotidine156C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
157QUERCETIN157C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
158HYDROXOCOBALAMIN158CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]
159NICOTINIC ACID159C1=CC(=CN=C1)C(=O)O
160NICOTINAMIDE (VITAMIN B3)160C1=CC(=CN=C1)C(=O)N
161D-PANTOTHENIC ACID161CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
162ANDARINE162CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
163ENZALUTAMIDE (MDV3100)163CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
164BICALUTAMIDE164CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
165FLUTAMIDE165CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
166(R)-Bicalutamide166C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
167nilutamide167CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C
168meclizine168CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
169PIOGLITAZONE169CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
170ROSIGLITAZONE170CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
171FENOFIBRATE171CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
172CLOFIBRATE172CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
173GEMFIBROZIL173CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
174TROGLITAZONE174CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C
175TELMISARTAN175CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
176OLMESARTAN176CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O
177clomiphene177CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3
178TRILOSTANE178C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C
179Erteberel179C1C[C@H]2[C@@H](C1)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O
180Tesmilifene180CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2
181propofol181CC(C)C1=C(C(=CC=C1)C(C)C)O
182OMEPRAZOLE182CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
183PROBUCOL183CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
184pantoprazole184COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
185ELACRIDAR185COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC
186anagrelide186C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3
187CILOSTAZOL187C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
188MILRINONE188CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
189ROLIPRAM189COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3
190CILOMILAST190COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3
191(R)-(-)-Rolipram191COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3
192ROFLUMILAST192C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
193sildenafil193CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
194TADALAFIL194CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
195DIPYRIDAMOLE195C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
196Vardenafil196CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
197papaverine197COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
198THEOBROMINE198CN1C=NC2=C1C(=O)NC(=O)N2C
199PERINDOPRIL199CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
200benazepril200CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O
201ZAFIRLUKAST201CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
202PRANLUKAST202C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5
203OXCARBAZEPINE203C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
204proparacaine204CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N
205LAMOTRIGINE205C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
206TRIFLUOPERAZINE206CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
207flecainide207C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
208AMILORIDE208C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
209PRIMIDONE209CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
210VERAPAMIL210CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
211ISRADIPINE211CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
212flunarizine212C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
213Pregabalin213CC(C)C[C@@H](CC(=O)O)CN
214LEVETIRACETAM214CC[C@@H](C(=O)N)N1CCCC1=O
215CINACALCET215C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F
216GABAPENTIN216C1CCC(CC1)(CC(=O)O)CN
217DOFETILIDE217CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C
218GLIMEPIRIDE218CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
219GLIPIZIDE219CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
220IBUTILIDE FUMARATE220CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)O)\C(=O)O
221GLICLAZIDE221CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
222MINOXIDIL222C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
223LEVOSIMENDAN223C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
224Retigabine224CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N
225RILUZOLE225C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
226IVACAFTOR (VX-770)226CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
227Piboserod227CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42
228SUMATRIPTAN228CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
229NARATRIPTAN229CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C
230rizatriptan230CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
231ZOLMITRIPTAN231CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
232Almotriptan232CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
233FLUVOXAMINE233COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F
234CITALOPRAM234CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
235VENLAFAXINE235CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
236Granisetron hydrochloride236CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C.Cl
237ondansetron237CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
238AMOXAPINE238C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
239cyclobenzaprine239CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
240MACITENTAN240CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
241Varenicline241C1C2CNCC1C3=CC4=NC=CN=C4C=C23
242CYTISINE242C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
243LEVAMISOLE243C1CSC2=N[C@H](CN21)C3=CC=CC=C3
244Aprepitant244C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
245CLADRIBINE245C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O
246THEOPHYLLINE246CN1C2=C(C(=O)N(C1=O)C)NC=N2
247VIDARABINE247C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
248Reversine248C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
249Plerixafor249C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3
250MARAVIROC250CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
251RIMONABANT251CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
252LICOFELONE252CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C
253ZILEUTON253CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O
254Masoprocol254C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O
255NEPAFENAC255C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N
256ETODOLAC256CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
257NIMESULIDE257CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
258NAPROXEN258C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
259acetaminophen259CC(=O)NC1=CC=C(C=C1)O
260IBUPROFEN260CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
261MELOXICAM261CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
262PIROXICAM262CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3
263NIFLUMIC ACID263C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
264ROFECOXIB264CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
265SIMVASTATIN265CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
266LOVASTATIN266CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
267ellagic acid267C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
268NIRAXOSTAT268CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N
269allopurinol269C1=NNC2=C1C(=O)NC=N2
270Octreotide270C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O
271LACOSAMIDE271CC(=O)N[C@H](COC)C(=O)NCC1=CC=CC=C1
272MEMANTINE272CC12CC3CC(C1)(CC(C3)(C2)N)C
273D-CYCLOSERINE273C1[C@H](C(=O)NO1)N
274spermidine274C(CCNCCCN)CN
275CHLOROXINE275C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1
276Pefloxacin276CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
277SULFAMETHIZOLE277CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N
278CLINDAMYCIN PALMITATE HCL278CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H]([C@H](C)Cl)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O.Cl
279ZALCITABINE279C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N
280didanosine280C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=CNC3=O
281ZIDOVUDINE281CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
282TRANEXAMIC ACID282C1CC(CCC1CN)C(=O)O
283HYDROXYCHLOROQUINE283CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
284CHLOROQUINE284CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
285mefloquine285C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
286HALOFANTRINE286CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O
287Methylene Blue cation287CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2
2882-FLUORO ARA-A288C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)F)N
289Capecitabine (Xeloda)289CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@H]([C@@H]([C@H](O2)C)O)O
290FLUCYTOSINE290C1=NC(=O)NC(=C1F)N
291Pemetrexed291C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
292Raltitrexed292CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
293GEMCITABINE HYDROCHLORIDE293C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
294trimetrexate294CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC
295roxithromycin295CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
296TETRACYCLINE296C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
297LINEZOLID297CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
298sulfaphenazole298C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N
299CHLORAMPHENICOL299C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
300minocycline300CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
301ofloxacin301CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
302ENOXACIN302CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
303fleroxacin303CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F
304lomefloxacin304CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O
305cephradine305CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O
306cefdinir306C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O
307CHLORMEZANONE307CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl
308ETOMIDATE308CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2
309FELBAMATE309C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
310Eszopiclone310CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
311FLUMAZENIL311CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
312ISONIAZID312C1=CN=CC=C1C(=O)NN
313ETHIONAMIDE313CCC1=NC=CC(=C1)C(=S)N
314MEBENDAZOLE314COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
315THIABENDAZOLE315C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
316MELATONIN316CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
317RALTEGRAVIR317CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F
318FLUCONAZOLE318C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
319TIOCONAZOLE319C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl
320Isoconazole320C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
321econazole321C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
322BUMETANIDE322CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
323FUROSEMIDE323C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
324BISOPROLOL324CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
325dobutamine325CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O
326Nebivolol hydrochloride326C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl
327BETAXOLOL327CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
328CARVEDILOL328COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
329SOTALOL329CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
330PROCATEROL330CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C
331Salbutamol331CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
332ISOPROTERENOL332CC(C)NCC(C1=CC(=C(C=C1)O)O)O
333phentolamine333CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O
334doxazosin334COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
335alfuzosin335CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
336prazosin336COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC
337TERAZOSIN337COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC
338TRAZODONE338C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl
339clonidine339C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
340phenylephrine340CNC[C@@H](C1=CC(=CC=C1)O)O
341oxymetazoline341CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C
342xylometazoline342CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C
343DRONEDARONE343CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
344phenoxybenzamine344CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2
345tizanidine345C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl
346EPINEPHRINE346CNC[C@@H](C1=CC(=C(C=C1)O)O)O
347norepinephrine347C1=CC(=C(C=C1[C@H](CN)O)O)O
348AMINOGLUTETHIMIDE348CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
349MICONAZOLE349C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
350FORMESTANE350C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
351methyltestosterone351C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
352FLUOCINOLONE ACETONIDE352C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
353TRIAMCINOLONE ACETONIDE353C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
354BETAMETHASONE DIPROPIONATE354CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC
355DESONIDE355C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O
356FLUTICASONE PROPIONATE356CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
357CLOBETASOL PROPIONATE357CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
358Nandrolone phenpropionate358C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35
359TRIMETHYL GLYCINE359C[N+](C)(C)CC(=O)O
360MIFEPRISTONE360CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
361PROGESTERONE361CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
362L-THYROXINE362C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
363NELARABINE363COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
364HEXESTROL364CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O
365Cromoglycate365C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O
366amlexanox366CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
367DYPHYLLINE367CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
368Ipratropium bromide hydrate368CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
369METHSCOPOLAMINE BROMIDE369C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
370oxybutynin370CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
371orphenadrine371CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
372Fesoterodine372CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
373amiodarone373CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
374L-Hyoscyamine374CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
375bethanechol375CC(C[N+](C)(C)C)OC(=O)N
376ARECOLINE376CN1CCC=C(C1)C(=O)OC
377ATRACURIUM BESYLATE377C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
378METHOCARBAMOL378COC1=CC=CC=C1OCC(COC(=O)N)O
379HYDRALAZINE379C1=CC=C2C(=C1)C=NN=C2NN
380Risedronate sodium380C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
381PRASUGREL381CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4
382ticlopidine382C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl
383APIXABAN383COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
384warfarin384CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
385VORICONAZOLE385C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
386CLOTRIMAZOLE386C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
387mianserin387CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42
388Ziprasidone388C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54
389MIRTAZAPINE389CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
390ARIPIPRAZOLE390C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
391AGOMELATINE391CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
392RAMELTEON392CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3
393AMISULPRIDE393CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
394ASENAPINE394CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
395fenoldopam395C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O
396FLUPHENAZINE396C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
397PROCHLORPERAZINE DIMALEATE397CN1CCN(CC1)CCCN2C3=C(SC4=CC=CC=C24)C=CC(=C3)Cl.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
398ILOPERIDONE398CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
399RISPERIDONE399CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
400HALOPERIDOL400C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
401sulpiride401CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
402olanzapine402CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
403PRAMIPEXOLE403CCCN[C@H]1CCC2=C(C1)SC(=N2)N
404clozapine404CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
405AMANTADINE405C1C2CC3CC1CC(C2)(C3)N
406DOMPERIDONE406C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
407AMFEBUTAMONE HCL407CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
408MAPROTILINE408CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24
409duloxetine409CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
410clomipramine410CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
411TETRABENAZINE411CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
412ethosuximide412CCC1(CC(=O)NC1=O)C
413Caffeine citrate413CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
414BALSALAZIDE414C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
415CHLOROTHIAZIDE415C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
416HYDROCHLOROTHIAZIDE416C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
417Conivaptan417CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
418TRICHLORMETHIAZIDE418C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
419ARGATROBAN419C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
420ANIRACETAM420COC1=CC=C(C=C1)C(=O)N2CCCC2=O
421rivastigmine421CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
422Huperzine A422C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
423TACRINE423C1CCC2=NC3=CC=CC=C3C(=C2C1)N
424MONOBENZONE424C1=CC=C(C=C1)COC2=CC=C(C=C2)O
425ADAPALENE425COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
4269-cis Acitretin426CC1=CC(=C(C(=C1/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)C)C)OC
427OSELTAMIVIR427CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
428RIMANTADINE428CC(C12CC3CC(C1)CC(C3)C2)N
429biperiden429C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O
430levodopa430C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
431selegiline431C[C@H](CC1=CC=CC=C1)N(C)CC#C
432RASAGILINE MESYLATE432CS(=O)(=O)O.C#CCN[C@@H]1CCC2=CC=CC=C12
433Phenelzine433C1=CC=C(C=C1)CCNN
434DOPAMINE434C1=CC(=C(C=C1CCN)O)O
435MYCOPHENOLATE MOFETIL435CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O
436NALTREXONE436C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
437LOPERAMIDE437CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
438PHLORETIN438C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
439REPAGLINIDE439CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
440NATEGLINIDE440CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O
441PHENFORMIN441C1=CC=C(C=C1)CCN=C(N)N=C(N)N
442dorzolamide442CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
443METOLAZONE443CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl
444INDAPAMIDE444CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
445SULFANILAMIDE445C1=CC(=CC=C1N)S(=O)(=O)N
446DICHLORPHENAMIDE446C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
447Prostaglandin E2447CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
448AURANOFIN448CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]
449PROPYLTHIOURACIL449CCCC1=CC(=O)NC(=S)N1
450PERHEXILINE450C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3
451CYTARABINE451C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
452propafenone452CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
453RIFABUTIN453
454DOXORUBICIN HYDROCHLORIDE454C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
455CICLOPIROX ETHANOLAMINE455CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N
456TAMOXIFEN456CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
457prochlorperazine457CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
458FLAVOPIRIDOL HCL458CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl
459RALOXIFENE HYDROCHLORIDE459C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
460Vemurafenib460CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
461Dasatinib461CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
462Everolimus462C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC
463Ponatinib463CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
464Camptothecin464CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
465AT-7519465C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl
466Docetaxel466CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
467Etoposide467C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
468Pralatrexate468C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
469Methotrexate469CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
470Disulfiram470CCN(CC)C(=S)SSC(=S)N(CC)CC
471Doxorubicin471C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
472Cytarabine472C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
473Tranilast473COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC
474Ruxolitinib474C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
475Estramustine475C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
476Vinblastine476CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
477Epothilone B477C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
478Epirubicin hydrochloride478C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
479Idarubicin hydrochloride479C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl
480Teniposide480COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
481Rifampicin481C[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
482Rifaximin482C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2N6C=CC(=CC6=N5)C)O)/C
483Clofarabine483C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N
484Cyanein484C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O
485Daidzin485C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
486Quinidine486COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
487Afatinib487CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
488Sunitinib malate488CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O
489PP-121489C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CN=C5C(=C4)C=CN5)N
490Piceatannol490C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O
491LY-294002491C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
492H-89492C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
493Sirolimus493C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
494Temsirolimus494C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC
495Doramapimod495CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5
4967-Hydroxystaurosporine496C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@H](NC6=O)O)NC)OC
497Alendronate497C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
498PD-0325901498C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O
499CCT-018159499CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C
500Geldanamycin500C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC
501Vorinostat (SAHA)501C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
502Isoliquiritigenin502C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
503Trichostatin A503C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C
504Veliparib504C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N
505Ilomastat505CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC
506LG-100268506CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)O)C(CCC2(C)C)(C)C
507Fenretinide507CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C
508Isotretinoin508CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
509Tretinoin509CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
510Hesperetin510COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
511Sulindac511CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
512Chlorphenamine maleate512CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O
513Clemastine fumarate513C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
514Vitamin B12514CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
515Riboflavin515CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
516Seocalcitol516CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
517Calcitriol517C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
518Testosterone518C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
519Testosterone propionate519CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
520Cyproterone acetate520CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C
521Eprosartan mesylate521CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O.CS(=O)(=O)O
522Tamoxifen522CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
523Toremifene citrate523CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
524Ethinylestradiol524C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
525Mestranol525C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
526Estradiol526C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
527Dienestrol527C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
528Diethylstilbestrol528CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
529Estriol529C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
530Fulvestrant530C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
531G-Strophanthin531C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
532Bafilomycin A1532C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
533Enalapril maleate533CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O.C(=C\C(=O)O)\C(=O)O
534Ramipril534CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
535Ubenimex535CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
536Diltiazem hydrochloride536CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
537Tegaserod maleate537CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC.C(=C\C(=O)O)\C(=O)O
538Paroxetine538C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
539Chenodeoxycholic acid539C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
540Pentostatin540C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O
541Adenosine541C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
542Resveratrol542C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
543Diclofenac sodium543C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[Na+]
544Fluvastatin544CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
545Pitavastatin calcium545C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]
546Atorvastatin calcium546CC(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.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.[Ca+2]
547Ezetimibe547C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
548Orlistat548CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
549Cerulenin549C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N
550Dextromethorphan hydrobromide550CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC.Br
551Dapagliflozin551CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
552Aminocaproic acid552C(CCC(=O)O)CCN
553Floxuridine553C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
554Trifluridine554C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
555Aminopterin555C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
556Daunorubicin556C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
557Pimecrolimus557CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\C
558Ginkgolide A558C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
559Amprenavir559CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
560Terbinafine hydrochloride560CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl
561Ritodrine hydrochloride561C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl
562Tamsulosin hydrochloride562CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
563Silodosin563C[C@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
564Yohimbine564COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
565Budesonide565CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
566Prednisone566C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
567Prednisolone567C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
568Methylprednisolone568C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
569Cortisone acetate569CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
570Fluocinonide570CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
571Flunisolide571C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O
572Estrone572C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
573Dehydroepiandrosterone573C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
574Digoxin574C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
575Ursodiol575C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
576Pregnenolone576CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
577Oxandrolone577C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
578Rocuronium bromide578CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
579Vecuronium bromide579CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]
580Pancuronium bromide580CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]
581Megestrol acetate581CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
582Medroxyprogesterone acetate582C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
583Drospirenone583C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C
584Levonorgestrel584CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
585Abiraterone585C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O
586Olopatadine hydrochloride586CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
587Scopolamine587CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
588Tiotropium bromide588C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
589Tolterodine tartrate589CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
590Gallamine triethiodide590CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
591Atropine591CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
592Travoprost592CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O
593Cisatracurium besylate593C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
594Eplerenone594C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
595Rivaroxaban (Xarelto)595C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
596Ximelagatran596CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N
597Galantamine hydrobromide597CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O.Br
598Zanamivir598CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N
599Idoxuridine599C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
600Tranylcypromine600C1[C@H]([C@@H]1N)C2=CC=CC=C2
601Mycophenolic acid601CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O
602Ribavirin602C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
603Acarbose603C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
604Miglitol604C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O
605Bimatoprost605CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O
606Alprostadil606CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
607PX-12607CCC(C)SSC1=NC=CN1
6083-indolebutyric acid608C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
609Orotic acid609C1=C(NC(=O)NC1=O)C(=O)O
610Ibandronate sodium hydrate610CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].O.[Na+]
611Bortezomib611B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
612Clomifene citrate612CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
613Colchicine613CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
614Mycophenolate mofetil614CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O
615Aripiprazole615C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl