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Scripps_16_brand-name_heterocyclic_pharmaceuticals.smi
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Scripps_16_brand-name_heterocyclic_pharmaceuticals.smi
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O=C(O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C Lipitor Pfizer $6.58B high LDL, cholesterol Atorvastatin
COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C Nexium Astra-Zeneca $4.06B heartburn / esophagitis Esomeprazole
FC(F)(F)COc1ccnc(c1C)CS(=O)c2[nH]c3ccccc3n2 Prevacid TAP $3.31B gastric reflux Lansoprazole
O=C(O)CC1(CC1)CS[C@@H](c2cccc(c2)\C=C\c3nc4cc(Cl)ccc4cc3)CCc5ccccc5C(O)(C)C Singulair Merck $2.48B asthma Montelukast
O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC Zocor Merck $2.17B high LDL, cholesterol Simvastatin
COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2 Plavix BMS $2.23B stroke / heart attack Clopidogrel
Clc1ccccc1C2/C(C(=O)OC)=C(/C)N/C(COCCN)=C2/C(=O)OCC Norvasc Pfizer $2.15B hypertension / angina Amlodipine
Fc1ccc(cc1)[C@@]3(OCc2cc(C#N)ccc23)CCCN(C)C Lexapro Forest $2.10B depression and axiety Escitalopram
N\1=C(\c3c(Sc2c/1cccc2)cccc3)N4CCN(CCOCCO)CC4 Seroquel Astra-Zeneca $2.07B schizophrenia / bipolar mania Quetiapine
FC(F)Oc1ccc2[nH]c(nc2c1)S(=O)Cc3nccc(OC)c3OC Protonix Wyeth $2.02B esophagitis Pantoprazole
CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3 Ambien Sanofi-Aventis $1.94B insomia Zolpidem
O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3 Actos Eli Lilly $1.93B type 2 diabetes Pioglitazone
O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3 Avandia GSK $1.66B type 2 diabetes Rosiglitazone
Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F Risperdal J & J $1.66B schizophrenia / bipolar mania Risperidone
CN1CCN(CC1)C/2=N/c4ccccc4Nc3sc(C)cc\23 Zyprexa Eli Lilly $1.54B schizophrenia / bipolar mania Olanzapine
O=S(=O)(OC[C@@]21OC(O[C@H]1[C@@H]3OC(O[C@@H]3CO2)(C)C)(C)C)N Topamax J & J $1.52B seizures and migranes Topiramate
Nc3nc2[nH]cc(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c2c(=O)[nH]3 Alimta Eli Lilly $-.-- cancer Pemetrexed