diff --git "a/finetuning_datasets/classification/sider/sider.csv" "b/finetuning_datasets/classification/sider/sider.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/classification/sider/sider.csv"
@@ -0,0 +1,1428 @@
+selfies,smiles,Hepatobiliary disorders,Metabolism and nutrition disorders,Product issues,Eye disorders,Investigations,Musculoskeletal and connective tissue disorders,Gastrointestinal disorders,Social circumstances,Immune system disorders,Reproductive system and breast disorders,"Neoplasms benign, malignant and unspecified (incl cysts and polyps)",General disorders and administration site conditions,Endocrine disorders,Surgical and medical procedures,Vascular disorders,Blood and lymphatic system disorders,Skin and subcutaneous tissue disorders,"Congenital, familial and genetic disorders",Infections and infestations,"Respiratory, thoracic and mediastinal disorders",Psychiatric disorders,Renal and urinary disorders,"Pregnancy, puerperium and perinatal conditions",Ear and labyrinth disorders,Cardiac disorders,Nervous system disorders,"Injury, poisoning and procedural complications",standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+[C][Branch1][N][C][N][C][C][N][C][C][N][C][C][N][N],C(CNCCNCCNCCN)N,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,1,0,0,1,1,0,0,1,1,1,0,FAGUFWYHJQFNRV-UHFFFAOYSA-N,8197.0,"This molecule appears as a viscous liquid. Slightly less dense than water. Vapors heavier than air. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors irritate the eyes and corrosive to the upper respiratory tract. Vapors may irritate the eyes. Flash point 325 °F.",CHEMBL138297,,83863.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C,0,1,0,0,1,1,1,0,0,1,0,0,0,0,0,0,1,0,1,1,0,0,0,1,0,1,0,PURKAOJPTOLRMP-UHFFFAOYSA-N,16220172.0,"This molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.",CHEMBL2010601,,
+[C][C][C@][C][C][=Branch1][C][=C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][#Branch1][C][C][C@][Ring1][#Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][C][C][C@H1][Ring1][P][Ring1][=Branch1],CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34,0,1,0,1,1,0,1,0,1,1,1,0,0,0,1,0,1,0,0,0,1,0,0,0,0,1,0,RPLCPCMSCLEKRS-BPIQYHPVSA-N,40973.0,"This molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.",CHEMBL1533,,
+[C][C][C][C][C][=Branch1][C][=C][C][C][Branch1][=C][C][Ring1][#Branch1][C][C][C@][Ring1][#Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][C][Ring1][#Branch1],CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,0,0,1,1,GCKFUYQCUCGESZ-KIIRVTSASA-N,,,CHEMBL430483,,
+[C][C][Branch2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=Branch1][C][=O][N][O],C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,1,0,1,0,BMPDWHIDQYTSHX-UHFFFAOYSA-N,114709.0,"This molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It is functionally related to a carbamazepine.",CHEMBL1067,,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@@H1][Branch3][Ring2][#Branch2][S][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring2][Branch2][Branch1][C][S][S][C][C@@H1][Branch3][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][S][S][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#C][=C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=C][=C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=N][#C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][N][=C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][N][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][O][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch2][=N][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Branch2][=N][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][C@@H1][Branch2][O][#Branch2][C][S][S][C][C@H1][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Branch2][=Branch1][=O][C][O][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring3][Ring1][=Branch2][Branch2][C][O][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N],CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN,0,1,0,1,1,1,1,0,1,0,1,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,COCFEDIXXNGUNL-RFKWWTKHSA-N,118984454.0,"This molecule is a long-acting form of insulin used for the treatment of hyperglycemia caused by Type 1 and Type 2 Diabetes. Insulin is typically prescribed for the management of diabetes mellitus to mimic the activity of endogenously produced human insulin, a peptide hormone produced by beta cells of the pancreas that promotes glucose metabolism. Insulin is released from the pancreas following a meal to promote the uptake of glucose from the blood into internal organs and tissues such as the liver, fat cells, and skeletal muscle. Absorption of glucose into cells allows for its transformation into glycogen or fat for storage. Insulin also inhibits hepatic glucose production, enhances protein synthesis, and inhibits lipolysis and proteolysis.  Insulin is an important treatment in the management of Type 1 Diabetes (T1D), which is caused by an autoimmune reaction that destroys the beta cells of the pancreas, resulting in the body not being able to produce or synthesize the insulin needed to manage circulating blood sugar levels. As a result, people with T1D rely primarily on exogenous forms of insulin, such as insulin glargine, to lower glucose levels in the blood. Insulin is also used in the treatment of Type 2 Diabetes (T2D), another form of diabetes mellitus that is a slowly progressing metabolic disorder caused by a combination of genetic and lifestyle factors that promote chronically elevated blood sugar levels. Without treatment or improvement in non-pharmacological measures such as diet and exercise to lower blood glucose, high blood sugar eventually causes cellular resistance to endogenous insulin, and in the long term, damage to pancreatic islet cells. Insulin is typically prescribed later in the course of T2D, after several oral medications such as [DB00331], [DB01120], or [DB01261] have been tried, when sufficient damage has been caused to pancreatic cells that the body is no longer able to produce insulin on its own.   Available as the brand name product Lantus, insulin glargine has a duration of action up to 24 hours allowing for once-daily dosing, typically at bedtime. Due to its duration of action, Lantus is considered ""basal insulin"" as it provides low concentrations of background insulin that can keep blood sugar stable between meals or overnight. Basal insulin is often combined with short-acting ""bolus insulin"" such as [DB00046], [DB01309], and [DB01306] to provide higher doses of insulin that are required following meals. Use of basal and bolus insulin together is intended to mimic the pancreas' production of endogenous insulin, with a goal of avoiding any periods of hypoglycemia.   This molecule is also available as the biosimilar, or ""follow-on"" product, Basaglar in the US and as Abasaglar in the EU. As of 2015, insulin glargine was reformulated by Sanofi as the product Toujeo in an extra-concentrated form containing 300IU/mL (compared to 100IU/mL contained in Lantus). Use of the higher concentrated Toujeo as compared to Lantus results in slightly different pharmacokinetics, with a later onset (up to 6 hours) and duration of action (up to 30 hours). In 2021, another biosimilar, Semglee (insulin glargine-yfgn), became the first interchangeable (with Lantus) biosimilar insulin to receive FDA approval.  This molecule is produced by recombinant DNA technology using a non-pathogenic laboratory strain of Escherichia coli (K12) as the production organism. This molecule differs from endogenous human insulin by the replacement of an asparagine residue at position A21 of the A-chain with glycine and addition of two arginines to the C-terminus (positions B31 and 32) of the B-chain. The resulting protein is soluble at pH 4 and forms microprecipitates at physiological pH 7.4 allowing for the slow release of small amounts of insulin glargine, giving the drug a long duration of action and no pronounced peak concentration.  Without an adequate supply of insulin to promote absorption of glucose from the bloodstream, blood sugar levels can climb to dangerously high levels and can result in symptoms such as fatigue, headache, blurred vision, and increased thirst. If left untreated, the body starts to break down fat, instead of glucose, for energy which results in a build-up of ketone acids in the blood and a syndrome called ketoacidosis, which is a life-threatening medical emergency. In the long term, elevated blood sugar levels increase the risk of heart attack, stroke, and diabetic neuropathy.",,CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CSSCC2NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(C)O)CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(C)C)NC(=O)C(CO)NC2=O)NC1=O)C(C)C,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][P][C@][Ring1][O][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][Ring1][#C][Branch1][=C][C@][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][C][O][F][C],CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C,0,1,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,0,1,0,0,0,1,1,FCSHDIVRCWTZOX-RFGBNKILSA-N,,,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][N][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N],CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N,1,1,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,KSGXQBZTULBEEQ-UHFFFAOYSA-N,135565674.0,"This molecule is an oral prodrug that is hydrolyzed to the competitive and reversible direct thrombin inhibitor [dabigatran]. This molecule may be used to decrease the risk of venous thromboembolic events in patients in whom anticoagulation therapy is indicated. In contrast to warfarin, because its anticoagulant effects are predictable, lab monitoring is not necessary. This molecule was approved by the FDA in 2010.",CHEMBL539697,,
+[C][S][C][C][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N],CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N,0,0,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,0,IZTQOLKUZKXIRV-UHFFFAOYSA-N,9833444.0,This molecule is an oligopeptide.,,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,
+[C][C][C][Branch2][Branch2][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][S][S][C][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N],C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,1,0,1,1,0,0,0,1,1,1,0,KBZOIRJILGZLEJ-UHFFFAOYSA-N,,,,NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][#C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@@H1][C@H1][Ring1][Branch1][C][C][O][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,CJBJHOAVZSMMDJ-HEXNFIEUSA-N,213039.0,"This molecule is an antiretroviral protease inhibitor that is used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with darunavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL1323,,
+[C][C][C][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O],C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,1,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,PQXKDMSYBGKCJA-CVTJIBDQSA-N,213046.0,This molecule is a second generation (atypical) antipsychotic agent that is used in the treatment of schizophrenia and bipolar depression. This molecule is associated with a low rate of serum aminotransferase elevations during therapy but has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1237021,,
+[C][C][C][S][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][N][=N][N][Ring2][Ring1][Ring1][C@@H1][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][Branch1][O][O][O][C][C][O],CCCSC1=NC2=C(C(=N1)N[C@@H]3C[C@H]3C4=CC(=C(C=C4)F)F)N=NN2[C@@H]5C[C@@H]([C@H]([C@H]5O)O)OCCO,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,OEKWJQXRCDYSHL-FNOIDJSQSA-N,9871419.0,This molecule is an oral antiplatelet drug that is used with low dose aspirin to decrease the risk of myocardial infarction and stroke in patients with acute coronary syndromes. This molecule has been linked to rare instances of hypersensitivity reactions accompanied by mild liver injury.,CHEMBL398435,,
+[C][C][N][Branch1][O][C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,0,1,0,1,0,1,1,PHWBOXQYWZNQIN-UHFFFAOYSA-N,5472.0,"This molecule is an inhibitor of platelet aggregation that is used to decrease the risk of stroke in patients known to have atherosclerosis. This molecule is associated with a low rate of serum enzyme elevations during treatment and has been linked to rare instances of idiosyncratic, clinically apparent acute liver injury.",CHEMBL833,,
+[Cl][Tl],Cl[Tl],0,0,0,1,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,1,0,GBECUEIQVRDUKB-UHFFFAOYSA-M,24642.0,"This molecule is a white, crystalline powder, becomes violet on exposure to light. Used as a catalyst in chlorinations and in suntan lamps. (EPA, 1998)",,Cl[Tl],
+[C][C][=N][N][=C][Branch2][Branch1][C][N][Ring1][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][F][F][C][Branch1][C][C][C],CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GSNHKUDZZFZSJB-ILVMPNSOSA-N,483407.0,This molecule is a tropane alkaloid.,,Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O],C[N+](C)(C)CC(CC(=O)O)O,0,1,0,1,1,1,1,0,1,0,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PHIQHXFUZVPYII-UHFFFAOYSA-O,85.0,This molecule is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine.,CHEMBL1620698,,
+[C][N][C][=C][Branch2][Ring1][C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][=C][Ring1][S][C][C][C][C][=Branch1][C][=O][O],CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O,0,1,0,0,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,YTKUWDBFDASYHO-UHFFFAOYSA-N,65628.0,"This molecule is a parenterally administered alkylating agent used alone and in combination with other antineoplastic agents in the treatment of chronic lymphocytic leukemia and refractory forms of non-Hodgkin lymphoma. This molecule therapy is associated with minor transient serum enzyme elevations during treatment and to rare instances of clinically apparent liver injury, with jaundice generally arising as a part of a generalized hypersensitivity syndrome. This molecule also has potent immunosuppressive activity and can cause reactivation of chronic hepatitis B that can be severe and even fatal.",CHEMBL487253,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][N+1][=Branch1][C][=O][O-1][/C][#N].[C][C@][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N].[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O],CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N.C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,OTVUCEMFRGJEMR-FTXVUGNJSA-N,,,,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O.CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1.NC(Cc1ccc(O)c(O)c1)C(=O)O,
+[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N],C(CC(=O)O)CN,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,BTCSSZJGUNDROE-UHFFFAOYSA-N,6992099.0,"CID is 6992099,compound_name is 4-Aminobutanoate,cid_paras is 6992099,Molecular_Weight is 103.12,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 103.06332853,Monoisotopic_Mass is 103.06332853,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 203°C,Solubility is 1300.0mg/mL",CHEMBL96,,
+[C][C@H1][C][C@H1][C@@H1][C][C@@H1][Branch2][Ring2][S][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring1][P][C@][Ring1][O][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C][C@@][Ring1][#C][Branch1][=C][C@][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][C][O][F][C][F],C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C)F,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,LEHFPXVYPMWYQD-XHIJKXOTSA-N,5311167.0,"This molecule is a highly potent corticosteroid. It is structurally related to [clobetasol]. Due to its high potency, it is mainly prescribed in the treatment of severe plaque psoriasis and corticosteroid responsive dermatoses.  This molecule was granted FDA approval on 17 December 1990.",CHEMBL1201360,,
+[C][C][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N],CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,DOUYETYNHWVLEO-UHFFFAOYSA-N,57469.0,"This molecule is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.",CHEMBL1282,,
+[C][C][C@][C][C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring2][Ring1][C][Ring1][#Branch1].[C][C@][C][C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O,0,1,0,1,1,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,1,0,ORKBYCQJWQBPFG-WOMZHKBXSA-N,24706.0,"This molecule is a combination of two steroid sex hormones, an estrogen and a progestin, used for contraceptive purposes.  Estradiol, the endogenous counterpart of ethinyl estradiol (EE), is the principal, most potent estrogen hormone produced by the ovaries and is vital to the maintenance of fertility and secondary sexual characteristics in females.  Levonorgestrel is a synthetic progestogen.  This drug combination prevents or delays ovulation and causes a variety of hormonal changes.  Ethinyl estradiol inhibits the release of follicle stimulating hormone (FSH), thus suppressing the development of ovarian follicle; levonorgestrel inhibits the release of luteinizing hormone (LH), thus preventing ovulation.  This combination of agents alters the endometrium in such a way as to discourage implantation. (NCI04)",,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC.C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,
+[C][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C],CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WUWDLXZGHZSWQZ-UHFFFAOYSA-N,5329098.0,"This molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It is functionally related to a 3-methyleneoxindole.",CHEMBL2002702,,
+[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][N],C(CC(=O)O)C(=O)CN,1,0,0,1,1,0,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,1,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,137.0,"These molecules is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It is functionally related to a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.",CHEMBL601,,
+[C][C][Branch2][Ring1][Branch2][N][Branch2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][=Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][#Branch1][=O][N][C][=O][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,0,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,VVIAGPKUTFNRDU-UHFFFAOYSA-N,135402009.0,"This molecule is a derivative of folic acid with chemoprotectant, antidote and synergistic activity. This molecule does not require metabolism by dihydrofolate reductase, the molecular target of folate antagonist-type chemotherapeutic drugs, and is converted to a tetrahydrofolate, which is the necessary folate for purine and pyrimidine synthesis. As this agent allows for some purine/pyrimidine synthesis to occur, the toxic effects of folic acid antagonist-type chemotherapeutic drugs are counteracted while still permitting the antitumor activity of the folic acid antagonist through dihydrofolate reductase inhibition. This agent also potentiates the effects of 5-fluorouracil and its derivatives by stabilizing the binding of 5-fluorouracil's converted form fluorodeoxyuridylic acid to its target enzyme thymidylate synthase, thus prolonging drug activity.",CHEMBL69905,,
+[C][C][C][C][C][=Branch1][C][=C][C][C][Branch1][=C][C][Ring1][#Branch1][C][C][C@][Ring1][#Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][C][Ring1][#Branch1].[C][C@][C][C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O,0,1,1,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,0,0,1,1,MXDOOIVQXATHKU-RINAXLLBSA-N,,,,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC.C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,
+[C][N][C][Branch2][Ring1][Ring1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][#Branch1][N][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,,,CHEMBL2358502,,
+[C][C][C][C][C][=Branch1][C][=O][O][C@@][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C@@H1][Branch2][Ring1][=Branch2][C@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][F][O][C][C][C][=Branch1][C][=O][C][O],CCCCC(=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)CO,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,1,0,SNHRLVCMMWUAJD-SUYDQAKGSA-N,16533.0,"This molecule is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It is functionally related to a betamethasone.",CHEMBL1497,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][O][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C],CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C,1,1,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PEASPLKKXBYDKL-FXEVSJAOSA-N,16130199.0,"This molecule is an HIV fusion inhibitor, the first of this class of agents active against the human immunodeficiency virus (HIV). This molecule has not been associated with serum aminotransferase elevations during therapy or episodes of acute, clinically apparent liver injury.",CHEMBL525076,,
+[C][C][C][C][C][C][Branch2][Ring1][N][C][=C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O],CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,XEYBRNLFEZDVAW-UHFFFAOYSA-N,158.0,This molecule is a natural product found in Homo sapiens with data available.,,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,
+[C][C][C][C][C][C][Branch2][Ring1][=C][C][=C][C][C][Branch2][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][=Branch1][#Branch2][=C][C][C][C][C][=Branch1][C][=O][O][O][Ring1][N][O][O],CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O,1,1,0,0,1,1,1,0,1,0,0,1,1,1,1,1,1,0,1,1,1,1,0,0,1,1,1,KAQKFAOMNZTLHT-UHFFFAOYSA-N,159.0,This molecule is a natural product found in Homo sapiens with data available.,,CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21,
+[C][C][C][C][C][C][Branch2][Ring1][N][C][=C][C][C][Branch2][Ring1][Ring2][C][C][Branch1][#C][C][Ring1][Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O][O],CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O,0,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,0,0,1,0,0,0,1,0,1,0,1,PXGPLTODNUVGFL-UHFFFAOYSA-N,,,CHEMBL2220614,,
+[C][C][=Branch1][C][=O][O].[C][Branch2][Ring1][Ring1][C][Branch1][#C][C][Branch1][O][C][Branch1][#Branch1][C][Branch1][Ring1][C][=O][O][O][O][O][O],CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O,0,1,0,0,1,0,0,0,1,0,0,1,0,0,1,0,0,0,1,0,1,1,0,0,0,1,0,VJHCJDRQFCCTHL-UHFFFAOYSA-N,24748.0,"This molecule is a cellulose derivative that consists of the cellulose backbone made up of glucopyranose monomers and their hydroxyl groups bound to carboxymethyl groups. It is added in food products as a viscosity modifier or thickener and emulsifier. It is also one of the most common viscous polymers used in artificial tears, and has shown to be effective in the treatment of aqueous tear-deficient dry eye symptoms and ocular surface staining. The viscous and mucoadhesive properties as well as its anionic charge allow prolonged retention time in the ocular surface. Sodium carboxymethylcellulose is the most commonly used salt.",,CC(=O)O.O=CC(O)C(O)C(O)C(O)CO,
+[C][C][=Branch1][C][=O][O-1],CC(=O)[O-],0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,QTBSBXVTEAMEQO-UHFFFAOYSA-M,175.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.,,CC(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O],C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,0,0,1,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][O],CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,0,0,1,0,1,1,KFQYTPMOWPVWEJ-UHFFFAOYSA-N,57537.0,This molecule is a member of tetralins.,CHEMBL104383,,
+[C][=C][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O].[Cl],C1=CO[C@@H]([C@H]([C@@H]1O)O)C(=O)O.Cl,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,XDMAFFVEKKFBHG-UZKLXKKNSA-N,,,,Cl.O=C(O)C1OC=CC(O)C1O,
+[C][Branch2][Ring1][Branch1][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O],C(C1C(C(C(C(O1)O)O)O)O)O,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,1,1,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[C][C][C][C][C][C][Branch2][Ring1][N][C][=C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O],CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,GMVPRGQOIOIIMI-UHFFFAOYSA-N,,,,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,
+[N],N,0,1,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,QGZKDVFQNNGYKY-UHFFFAOYSA-N,222.0,"This molecule occurs naturally and is produced by human activity. It is an important source of nitrogen which is needed by plants and animals. Bacteria found in the intestines can produce ammonia. This molecule is a colorless gas with a very distinct odor. This odor is familiar to many people because ammonia is used in smelling salts, many household and industrial cleaners, and window-cleaning products. This molecule gas can be dissolved in water. This kind of ammonia is called liquid ammonia or aqueous ammonia. Once exposed to open air, liquid ammonia quickly turns into a gas. This molecule is applied directly into soil on farm fields, and is used to make fertilizers for farm crops, lawns, and plants. Many household and industrial cleaners contain ammonia., This molecule appears as a clear colorless liquid consisting of ammonia dissolved in water. Corrosive to tissue and metals. Although ammonia is lighter than air, the vapors from a leak will initially hug the ground. Long term exposure to low concentrations or short term exposure to high concentrations may result in adverse health conditions from inhalation. Prolonged exposure of containers to fire or heat may result in their violent rupturing and rocketing., This molecule appears as a clear colorless gas with a strong odor. Shipped as a liquid under its own vapor pressure. Density (liquid) 6 lb / gal. Contact with the unconfined liquid can cause frostbite. Gas generally regarded as nonflammable but does burn within certain vapor concentration limits and with strong ignition. Fire hazard increases in the presence of oil or other combustible materials. Although gas is lighter than air, vapors from a leak initially hug the ground. Prolonged exposure of containers to fire or heat may cause violent rupturing and rocketing. Long-term inhalation of low concentrations of the vapors or short-term inhalation of high concentrations has adverse health effects. Used as a fertilizer, as a refrigerant, and in the manufacture of other chemicals.   Rate of onset: Immediate  Persistence: Minutes  Odor threshold: 17 ppm  Source/use/other hazard: Explosives manufacture; pesticides; detergents industry., This molecule appears as a colorless aqueous liquid solution with a strong odor of ammonia. Both liquid and vapors extremely irritating, especially to the eyes., This molecule is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide., This molecule is a naturally-occurring compound with a chemical formula NH3 and structure of trigonal pyramidal geometry. It is a colorless gas with a pungent smell, and become NH4, or ammonium ion, when in water. Although ammonia is used as a food additive in the anhydrous form and serves as a starting material in pharmaceutical and commercial products, it is caustic and hazardous when concentrated. This molecule gas has been used in the clinical setting as a respiratory stimulant to prevent fainting. The radiolabelled form of ammonia, ammonia N 13, is intravenously administered as a radioactive diagnostic agent for Positron Emission Tomography (PET) imaging of the myocardium to evaluate myocardial perfusion. This molecule is a natural byproduct of biological and chemical reactions, including decomposition of organic matter, including plants, animals, and animal wastes. It is present in normally present in all tissues constituting a metabolic pool, where it is mostly taken up by glutamic acid and take part in transamination and other reactions, including the synthesis of protein by the Krebs-Hanseleit cycle in the liver. It is proposed that human adults produce about 1000 mmol of ammonia daily, most of which undergoes excretion in the urine., This molecule is an inorganic compound composed of a single nitrogen atom covalently bonded to three hydrogen atoms that is an amidase inhibitor and neurotoxin. It is both manufactured and produced naturally from bacterial processes and the breakdown of organic matter. This molecule is used in many industrial processes, and as a fertilizer and refrigerant. It is characterized as a colorless gas or compressed liquid with a pungent odor and exposure occurs by inhalation, ingestion, or contact., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Iochroma fuchsioides, Cannabis sativa, and other organisms with data available., This molecule is a colorless alkaline gas with a characteristic sharp smell. This molecule is one of the most abundant nitrogen-containing compounds in the atmosphere. It is an irritant with a characteristic pungent odor, which is widely used in industry. Inasmuch as ammonia is highly soluble in water and, upon inhalation, is deposited in the upper airways, occupational exposures to ammonia have commonly been associated with sinusitis, upper airway irritation, and eye irritation. Acute exposures to high levels of ammonia have also been associated with diseases of the lower airways and interstitial lung. This molecule has been shown to be a neurotoxin that predominantly affects astrocytes. Disturbed mitochondrial function and oxidative stress, factors implicated in the induction of the mitochondrial permeability transition, appear to be involved in the mechanism of ammonia neurotoxicity. This molecule is formed in nearly all tissues and organs of the vertebrate organism; it is the most common endogenous neurotoxic compounds. This molecule can affect the glutamatergic and GABAergic neuronal systems, the two prevailing neuronal systems of the cortical structures. This molecule is well recognized to be central in the pathogenesis of hepatic encephalopathy and has been of importance to generations dating back to the early Egyptians. The gut produces ammonia which is metabolized in the liver and almost all organ systems are involved in ammonia metabolism. Colonic bacteria produce ammonia by splitting urea and other amino acids, however this does not explain hyperammonemia and hepatic encephalopathy. The alternative explanation is that hyperammonemia is the result of intestinal breakdown of amino acids, especially glutamine. The intestines have significant glutaminase activity, predominantly located in the enterocytes. On the other hand, this organ has only a little glutamine synthetase activity, making it a major glutamine-consuming organ. In addition to the intestine, the kidney is an important source of blood ammonia in patients with liver disease. This molecule is also taken up by the muscle and brain in hepatic coma, and there is confirmation that ammonia is metabolized in muscle. The excessive formation of ammonia in the brains of Alzheimer's disease patients has been demonstrated, and it has been shown that some Alzheimer's disease patients exhibit elevated blood ammonia concentrations. This molecule is the most important natural modulator of lysosomal protein processing: there is evidence for the involvement of aberrant lysosomal processing of beta-amyloid precursor protein (beta-APP) in the formation of amyloid deposits. Inflammatory processes and activation of microglia are widely believed to be implicated in the pathology of Alzheimer's disease. This molecule is able to affect the characteristic functions of microglia, such as endocytosis, and cytokine production. Based on these facts, an ammonia-based hypothesis for Alzheimer's disease has been suggested. (A7717, A7718, A7719, A7720, A7721).",CHEMBL1160819,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Branch1][C][C][C],CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,NAVMQTYZDKMPEU-UHFFFAOYSA-N,82146.0,This molecule is a retinoid analogue that is used to treat the skin manifestations of cutaneous T cell lymphoma (CTCL). This molecule therapy is associated with a high rate of serum enzyme elevations and rare instances of clinically apparent acute liver injury.,CHEMBL1023,,
+[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC,1,0,0,1,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,0,1,0,0,1,0,1,0,YJYPHIXNFHFHND-UHFFFAOYSA-N,82148.0,This molecule is a member of acetamides.,CHEMBL10878,,
+[C][Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][N][=C][Branch1][C][N][N],C(CC(C(=O)O)N)CN=C(N)N,0,1,0,0,1,0,1,0,1,0,0,1,0,1,1,0,1,1,0,1,0,1,0,0,1,1,0,ODKSFYDXXFIFQN-UHFFFAOYSA-N,232.0,"This molecule is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.",,NC(N)=NCCCC(N)C(=O)O,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O],C1=CC=C(C=C1)CO,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,WVDDGKGOMKODPV-UHFFFAOYSA-N,244.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals., This molecule is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance., This molecule is a Pediculicide., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL720,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,0,0,1,0,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,KSUILQBWISSOBS-FHVLXVBRSA-N,,,,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(N)CCC(=O)O)C(C)CC)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O)C(C)O,
+[C][C][C][C][=N][C][=Branch2][Ring2][P][=C][N][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][C][=C][Branch2][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][C][C],CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C,1,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,SECKRCOLJRRGGV-UHFFFAOYSA-N,135400189.0,This molecule is a selective inhibitor of phosphodiesterase type 5 (PDE5) and is used as therapy of erectile dysfunction. This molecule has not been associated with serum aminotransferase elevations nor with clinically apparent liver injury.,CHEMBL1520,,
+[C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][=C][Branch2][Ring1][Ring1][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,WOXKDUGGOYFFRN-IIBYNOLFSA-N,110635.0,"This molecule is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.",CHEMBL779,,
+[I],I,0,0,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,0,0,0,1,1,1,XMBWDFGMSWQBCA-UHFFFAOYSA-N,24841.0,This molecule appears as a colorless to yellow liquid with a pungent odor. Consists of a solution of hydrogen iodide in water. Fumes irritate the eyes and mucous membranes. Corrosive to metals and to tissue.,CHEMBL1233550,,
+[Ca+2],[Ca+2],0,1,0,0,0,0,1,0,1,0,0,1,0,1,1,0,1,0,1,0,1,0,0,0,1,1,0,BHPQYMZQTOCNFJ-UHFFFAOYSA-N,271.0,"This molecule is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.",,[Ca+2],
+[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C@@H1][Ring1][N][C][C][C@][Branch2][Ring1][Branch1][C@H1][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C].[C][C@][C][C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],C[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.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,1,0,0,0,1,1,0,JLQFVGYYVXALAG-CFEVTAHFSA-N,147740.0,"This molecule is a combination of two steroid sex hormones, the estrogen ethinyl estradiol and a progestin drospirenone, used for contraceptive purposes.  The combination of ethinyl estradiol with drospirenone suppresses the hypothalamic-pituitary system, leading to an inhibition of the release of gonadotropin hormones follicle stimulating hormone (FSH) and luteinizing hormone (LH). The inhibition of FSH release suppresses the development of ovarian follicle. The decreased release of LH inhibits ovulation. In addition, thickening of the cervical mucus and the endometrium is promoted, thereby altering the endometrium in such a way as to discourage implantation.",,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C.CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,
+[C],C,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,VNWKTOKETHGBQD-UHFFFAOYSA-N,297.0,"This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless liquid. Flammable. Water insoluble., This molecule appears as a flammable gaseous mixture of straight chain hydrocarbons, predominately compressed methane., This molecule is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide., This molecule is an amorphous form of carbon prepared from incomplete combustion of carbonaceous organic matter. It is activated by an oxidizing gas flow at high temperature passed over its surface to make a fine network of pores, producing a material with large surface area and high affinity for various substances. It is used as a gastric decontaminant and emergency medication to treat poisonings following excessive oral ingestion of certain medications or poisons by absorbing most drugs and toxins. However its effects is rendered poor on some compounds including strong acids or bases, methanol and substances with limited absorptive capacity (including iron, lithium, arsenic). It works by binding to the poison in the gastric contents in a reversible fashion thus may be adminstered together with a cathartic to reduce the small intestine transit time. The clinical applications of activated charcoal occured in the early 1800's. While this management for acute poisoning is considered fairly invasive, it is on the World Health Organization's List of Essential Medicines that includes the most important medications needed in a basic health system., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Macrozamia communis, Dioon spinulosum, and other organisms with data available., This molecule is a gas produced by a group of colonic anaerobes, absorbed from the colon and excreted in expired air. As a result, breath CH4 excretion can be used as an indicator of the in situ activity of the methanogenic flora. All CH4 produced in human beings is a metabolic product of intestinal bacteria, and about 50% of CH4 produced in the gut is absorbed and excreted in expired air. Because there appears to be no catabolism of this gas by other colonic organisms or host cells, breath CH4 measurements provide a rapid, simple means of semi quantitatively assessing the ongoing in situ metabolism of the methanogenic flora. It could seem likely that the intracolonic activity of a variety of bacteria similarly might be assessed quantitatively via analysis of expired air. However, the application of this methodology has been confounded by the rapid catabolism of many volatile bacterial products by other bacteria or human tissue. A striking aspect of the studies of breath CH4 measurements is the enormous individual variations in the excretion of this gas. Virtually all children under 5 years of age and 66% of the adult population do not exhale appreciable quantities of CH4. The remaining 34% of the adult population has appreciable breath methane concentrations of up to 80 ppm (mean, 15.2 ppm; median, 11.8 ppm). On this basis the population can be divided into CH4 producers or nonproducers, although a more accurate term would be to define subjects as being low or high CH4 producers. The primary methanogen present in the human colon, Methanobrevibacter smithii, produces methane via a reaction that relies entirely on H2 produced by other organisms to reduce CO2 to CH4. Thus, breath CH4 concentrations might be expected to mirror breath H2 concentrations; however, the high levels of CH4 observed in the fasting state may result from H2 derived from endogenous rather than dietary substrates. A diverse assortment of conditions has been associated with a high prevalence of methane producers including diverticulosis, cystic fibrosis, high fasting serum cholesterol levels, encopresis in children, and aorto-iliac vascular disease, whereas obesity (measured as skin-fold thickness) was related inversely to methane production. The challenge that remains is to determine to what extent methanogens actively influence body physiology vs. simply serve as passive indicators of colonic function. (A11043)",CHEMBL17564,,
+[C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][O][N+1][=Branch1][C][=O][O-1],C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],0,0,0,1,1,0,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,WIIZWVCIJKGZOK-UHFFFAOYSA-N,298.0,This molecule is a C-nitro compound.,CHEMBL414400,,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][P][C][Branch2][Ring1][N][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][C],CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,BHQCQFFYRZLCQQ-UHFFFAOYSA-N,303.0,"This molecule is a preparation of carbon C 13-labeled cholic acid with potential diagnostic applications. Upon intravenous administration, cholic acid-24-13C levels may be used to measure first pass hepatic extraction of cholate, which is influenced primarily by portal blood flow and portal-systemic shunt.",,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][C][=N][C][=C][N][Ring1][Branch1].[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl],CC1=NC=CN1.C1C(O1)CCl,1,1,0,0,1,1,1,0,0,0,0,1,1,0,1,0,1,0,1,0,1,0,0,0,1,1,0,DEMLYXMVPJAVFU-UHFFFAOYSA-N,65840.0,This molecule is an ingredient in the EMA-withdrawn product BindRen.,,Cc1ncc[nH]1.ClCC1CO1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O],C(C(=O)O)C(CC(=O)O)(C(=O)O)O,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311.0,"This molecule appears as colorless, odorless crystals with an acid taste. Denser than water. (USCG, 1999)",CHEMBL1261,,
+[Cl-1],[Cl-],0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,VEXZGXHMUGYJMC-UHFFFAOYSA-M,312.0,"This molecule is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride.",,[Cl-],
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][=N][C][C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N],COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,1,QNZCBYKSOIHPEH-UHFFFAOYSA-N,10182969.0,"This molecule is an oral anticoagulant and direct inhibitor of factor Xa which is used to decrease the risk of venous thromboses, systemic embolization and stroke in patients with atrial fibrillation, and lower the risk of deep vein thrombosis and pulmonary embolus after knee or hip replacement surgery. This molecule has been linked to a low rate of serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury.",CHEMBL231779,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,CBQGYUDMJHNJBX-OALUTQOASA-N,65856.0,This molecule is an aromatic ether.,CHEMBL180101,,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][S][C][=C][Ring1][Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,JLGKQTAYUIMGRK-UHFFFAOYSA-N,65863.0,"This molecule is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.",CHEMBL1201196,,
+[C][C][=C][Branch2][=Branch1][Ring2][C][Branch2][Ring2][P][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C],CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZDXUKAKRHYTAKV-UHFFFAOYSA-N,65866.0,This molecule is a diarylmethane.,CHEMBL250270,,
+[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O],C1=CC=C(C(=C1)C(=O)O)O,1,1,0,0,1,0,1,0,0,0,1,1,0,0,0,0,1,0,0,1,1,0,0,1,0,1,1,YGSDEFSMJLZEOE-UHFFFAOYSA-N,338.0,"This molecule is an odorless white to light tan solid. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL424,,
+[C][C][=C][C][=C][N][C][Ring1][=Branch1][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=N][N][N][=N][Ring1][Branch1],CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3,0,0,0,1,1,1,0,0,1,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,HIANJWSAHKJQTH-UHFFFAOYSA-N,57697.0,This molecule is a pyridopyrimidine.,CHEMBL1201198,,
+[C][C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][N][C][=Branch2][Ring1][#Branch1][=C][Ring1][=Branch1][C][=C][C][=Branch1][=C][=C][C][=C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C],CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,IHUNBGSDBOWDMA-UHFFFAOYSA-N,5284513.0,"This molecule is a retinoid and vitamin A derivative currently used in the treatment of psoriasis. This molecule, like many retinoids, can lead to increase in serum aminotransferase levels and has been implicated in cases of acute liver injury which can be severe and even fatal.",CHEMBL3186098,,
+[C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][O][Ring1][=Branch1][N],C1C(C(=O)NO1)N,0,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,1,1,1,1,DYDCUQKUCUHJBH-UHFFFAOYSA-N,401.0,"This molecule is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.",,NC1CONC1=O,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Cl],CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl,0,1,0,1,1,1,1,0,0,0,0,0,0,1,1,0,1,1,0,1,1,0,0,1,1,1,1,VDANGULDQQJODZ-UHFFFAOYSA-N,8612.0,"This molecule is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It is functionally related to a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.",CHEMBL1179047,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N].[Cl],CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,1,1,1,1,1,0,1,1,1,1,ZZIZZTHXZRDOFM-RSAXXLAASA-N,60146.0,This molecule is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.,,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl,
+[C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][C][C][Branch1][C][C][C],CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,SNPPWIUOZRMYNY-UHFFFAOYSA-N,444.0,"This molecule is an aminoketone antidepressant that is widely used in therapy of depression and smoking cessation. This molecule therapy can be associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL894,,
+[C][C][C][C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[C][Branch2][Ring1][Ring1][C][Branch1][#C][C][Branch1][O][C][Branch1][#Branch1][C][Branch1][Ring1][C][O][O][O][O][O][O],C(C(C(C(C(CO)O)O)O)O)O,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,FBPFZTCFMRRESA-UHFFFAOYSA-N,453.0,This molecule is a hexitol.,,OCC(O)C(O)C(O)C(O)CO,
+[C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C@][Branch1][Branch1][O][C][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F],CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,RAGOYPUPXAKGKH-AGDNISCASA-N,147912.0,"This molecule is only found in individuals that have used or taken this drug. It is a triazole antifungal drug that is used to treat invasive infections by Candida species and Aspergillus species in severely immunocompromised patients.As a triazole antifungal agent, posaconazole exerts its antifungal activity through blockage of the cytochrome P-450 dependent enzyme, sterol 14alpha-demethylase, in fungi by binding to the heme cofactor located on the enzyme. This leads to the inhibition of the synthesis of ergosterol, a key component of the fungal cell membrane, and accumulation of methylated sterol precursors. This results in inhibition of fungal cell growth and ultimately, cell death.",CHEMBL221872,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch2][C][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N].[Ca+2],CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2],0,1,0,0,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,0,0,1,0,0,1,1,0,PMDQGYMGQKTCSX-HQROKSDRSA-L,131535.0,"This molecule is the calcium salt form of fosamprenavir, prodrug of amprenavir, and a human immunodeficiency virus (HIV) protease inhibitor with antiviral property. Fosamprenavir is converted to amprenavir by cellular phosphatases in the epithelial cells of the intestine. Then amprenavir binds to the active site of HIV-1 protease, thereby preventing the proteolytic cleavage of viral Gag-Pol polypeptide into individual functional proteins, thereby leading to the formation of immature non-infectious viral particles.",CHEMBL1200734,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,0,0,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,1,GNBHRKFJIUUOQI-UHFFFAOYSA-N,16850.0,"This molecule appears as yellow amorphous solid or orange-red crystals. Latter have greenish-yellow fluorescence by reflected light. Insoluble in water. Soluble in dilute aqueous bases. Very dilute alkaline solutions exhibit intense, greenish-yellow fluorescence by reflected light. Low toxicity. May be sensitive to prolonged exposure to light.",CHEMBL1057,,
+[C][C][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=S][N],CCC1=NC=CC(=C1)C(=S)N,1,1,0,1,1,0,1,0,1,1,0,0,1,0,1,1,1,0,0,0,1,0,0,0,0,1,0,AEOCXXJPGCBFJA-UHFFFAOYSA-N,2761171.0,"This molecule appears as yellow crystals or canary yellow powder with a faint to moderate sulfide odor. (NTP, 1992)",CHEMBL1441,,
+[C][C][Branch2][Ring1][=Branch1][C][Branch1][P][O][C][Ring1][Branch1][N][C][=N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][C][O][O],C1C(C(OC1N2C=NC(=NC2=O)N)CO)O,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XAUDJQYHKZQPEU-UHFFFAOYSA-N,16886.0,This molecule is a member of triazines.,CHEMBL117470,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][N],C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,1,1,0,0,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,1,1,FNYLWPVRPXGIIP-UHFFFAOYSA-N,5546.0,"This molecule appears as odorless yellow powder or crystalline solid. Melting point 316 °C. Almost tasteless at first and with a slightly bitter aftertaste. Acidified solutions give a blue fluorescence. Used as a diuretic drug., This molecule is a potassium-sparing diuretic widely used in the therapy of edema. This molecule has been linked to rare cases of clinically apparent drug induced liver disease., This molecule is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker., This molecule is a potassium-sparing diuretic that is used in the management of hypertension. It works by promoting the excretion of sodium ions and water while decreasing the potassium excretion in the distal part of the nephron in the kidneys by working on the lumenal side. Since it acts on the distal nephron where only a small fraction of sodium ion reabsorption occurs, triamterene is reported to have limited diuretic efficacy. Due to its effects on increased serum potassium levels, triamterene is associated with a risk of producing hyperkalemia. Triamterene is a weak antagonist of folic acid, and a photosensitizing drug.   Triamterene was approved by the Food and Drug Administration in the U.S. in 1964. Currently, triamterene is used in the treatment of edema associated with various conditions as monotherapy and is approved for use with other diuretics to enhance diuretic and potassium-sparing effects. It is also found in a combination product with hydrochlorothiazide that is used for the management of hypertension or treatment of edema in patients who develop hypokalemia on hydrochlorothiazide alone., This molecule is a Potassium-sparing Diuretic. The physiologic effect of triamterene is by means of Decreased Renal K+ Excretion, and Increased Diuresis., This molecule is a pteridine derivative with potassium-sparing diuretic property. This molecule blocks the sodium-potassium exchange pump (Na-K-ATPase) in the luminal membrane of principal cells in the late distal tubule, cortical collecting tubule and collecting duct in the kidney. This reversible inhibition of the electrogenic sodium transport decreases the lumen-negative transepithelial potential difference and thus reduces the driving force for K+ movement into the tubular lumen resulting in the inhibition of sodium reabsorption in exchange for K+ and H+.",CHEMBL585,,
+[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][O][O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F],CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,PMXMIIMHBWHSKN-UHFFFAOYSA-N,115237.0,"This molecule is a second generation (atypical) antipsychotic agent that is available in both oral and long acting parenteral forms and is used in the treatment of schizophrenia and schizoaffective disorder. This molecule is associated with a low rate of serum aminotransferase elevations during therapy, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL1621,,
+[C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][N],C(CCC(=O)O)CCN,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,SLXKOJJOQWFEFD-UHFFFAOYSA-N,517030.0,"This molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid., This molecule is a natural product found in Arabidopsis thaliana, Brassica napus, and other organisms with data available.",CHEMBL1046,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],CC(=O)NC(CS)C(=O)O,0,0,0,1,1,0,1,1,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,0,PWKSKIMOESPYIA-UHFFFAOYSA-N,,,CHEMBL145615,,
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][Ring1][=C][C][Branch1][Branch1][C][=C][Ring1][S][O],CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,OROGSEYTTFOCAN-UHFFFAOYSA-N,2828.0,This molecule is a natural product found in Papaver somniferum with data available.,CHEMBL612012,,
+[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O],C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,UHDGCWIWMRVCDJ-UHFFFAOYSA-N,596.0,"This molecule is a natural product found in Fritillaria thunbergii, Fritillaria walujewii, and other organisms with data available.",CHEMBL78,,
+[C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][S],C(CS(=O)(=O)O)S,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,ZNEWHQLOPFWXOF-UHFFFAOYSA-N,598.0,This molecule is an organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur. It has a role as a coenzyme. It is an organosulfonic acid and a thiol. It is a conjugate acid of a coenzyme M(1-).,CHEMBL1098319,,
+[C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][18F],CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F],0,0,0,0,1,1,1,0,0,0,1,1,0,0,1,0,1,0,0,0,1,0,0,0,0,1,0,YNDIAUKFXKEXSV-CRYLGTRXSA-N,24822371.0,"This molecule is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is an organofluorine compound, a member of pyridines, an aromatic ether, a (18)F radiopharmaceutical and a substituted aniline.",CHEMBL1774461,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O],CC(C(=O)O)O,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,612.0,"This molecule appears as a colorless to yellow odorless syrupy liquid. Corrosive to metals and tissue. Used to make cultured dairy products, as a food preservative, and to make chemicals.",CHEMBL1200559,,
+[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=N][Ring1][O].[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO,0,1,0,0,0,1,1,0,0,0,0,0,1,0,1,1,1,0,0,1,1,1,0,0,1,1,1,RIKWPUSWRKPQAB-UHFFFAOYSA-N,,,,C[N+](C)(C)CCO.Cn1c(=O)c2[nH]cnc2n(C)c1=O,
+[C][#C][C][C][Branch2][Ring1][Branch2][C][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C#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,0,1,0,0,1,1,1,0,0,0,1,1,0,0,0,1,1,0,1,1,0,1,0,0,1,0,1,OGSBUKJUDHAQEA-WMCAAGNKSA-N,148121.0,"This molecule is a parenterally administered folate antagonist and antineoplastic agent, used in the treatment of peripheral T cell lymphomas. This molecule has been associated with a modest rate of serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL1201746,,
+[C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-],1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,OUBCNLGXQFSTLU-UHFFFAOYSA-N,115355.0,"This molecule is an inhibitor of the tyrosine catabolism that is used to treat hereditary tyrosinemia, type 1, in which accumulation of intermediates of tyrosine metabolism causes severe and progressive hepatic and renal injury. This molecule has been associated with mild, transient serum aminotransferase elevations, but has not been linked to instances of clinically apparent acute liver injury or jaundice.",CHEMBL1337,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][C][C][Cl],C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl,0,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,1,1,0,LUMKNAVTFCDUIE-UHFFFAOYSA-N,3036505.0,"This molecule is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene.",,OCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1,
+[H+1].[H+1].[C][N][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O].[C][N][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],[H+].[H+].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],1,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,OCDAWJYGVOLXGZ-VPVMAENOSA-K,6918204.0,"cid is 6918204,compound_name is Gadobenate Dimeglumine,cid_paras is 6918204,Molecular_Weight is 1058.1,Hydrogen_Bond_Donor_Count is 14,Hydrogen_Bond_Acceptor_Count is 26,Rotatable_Bond_Count is 29,Exact_Mass is 1058.31784,Monoisotopic_Mass is 1058.31784,Topological_Polar_Surface_Area is 440,""Unit"":""Ų"",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 860,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes,Color/Form is Hygroscopicpowder,Melting_Point is 124°C,Solubility is Freelysolubleinwater,Density is 1.22g/mLat20°C",,CNCC(O)C(O)C(O)C(O)CO.CNCC(O)C(O)C(O)C(O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])C(COCc1ccccc1)C(=O)[O-].[Gd+3].[H+].[H+],
+[C][N][C][C@@H1][C][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN1C[C@@H]2C(C1)C3=CC=CC=C3OC4=C2C=C(C=C4)Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,1,0,1,0,1,1,1,VSWBSWWIRNCQIJ-LOACHALJSA-N,,,CHEMBL3187365,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,
+[C][S][=Branch1][C][=O][C],CS(=O)C,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,679.0,"This molecule appears as a clear liquid, essentially odorless. Closed cup flash point 192 °F. Vapors are heavier than air. Contact with the skin may cause stinging and burning and lead to an odor of garlic on the breath. An excellent solvent that can transport toxic solutes through the skin. High vapor concentrations may cause headache, dizziness, and sedation.",CHEMBL504,,
+[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][N][O][O],C1=CC(=C(C=C1CCN)O)O,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,0,VYFYYTLLBUKUHU-UHFFFAOYSA-N,681.0,"This molecule is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).",CHEMBL59,,
+[C][C][C][C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,1,1,1,1,0,0,0,1,1,0,DNXHEGUUPJUMQT-UHFFFAOYSA-N,698.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL756,,
+[C][C][C][C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O],CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,1,1,1,1,0,0,1,1,1,1,JKKFKPJIXZFSSB-UHFFFAOYSA-N,699.0,This molecule is a natural product found in Homo sapiens with data available.,,CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,
+[C][Branch1][Ring1][C][O][N],C(CO)N,0,0,0,1,1,0,1,0,1,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,1,1,HZAXFHJVJLSVMW-UHFFFAOYSA-N,700.0,"This molecule appears as a clear colorless liquid with an odor resembling that of ammonia. Flash point 185 °F. May attack copper, brass, and rubber. Corrosive to tissue. Moderately toxic. Produces toxic oxides of nitrogen during combustion.",CHEMBL104943,,
+[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O].[C][C@][C][C][C@H1][C@H1][Branch1][=N][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch2][O][O][C][C][C][=C][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O,1,0,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,YUSCRGFYKCAQHE-HQFNMCNFSA-N,,,,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O.CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][C@H1][C@H1][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][#C][C@@H1][Ring1][Branch1][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][O][O],CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,MKPLKVHSHYCHOC-SVGSHXIVSA-N,,,,CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-],0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,YQNQNVDNTFHQSW-UHFFFAOYSA-N,41684.0,This molecule is an antimicrobial with activity against several parasitic worms and protozoa that is used predominantly in the United States in treatment of giardiasis and cryptosporidiosis. This molecule therapy has not been reported to cause serum aminotransferase elevations during therapy or clinically apparent liver injury.,CHEMBL1401,,
+[C][N][Branch1][C][C][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3,0,1,0,1,1,1,1,1,1,1,0,1,0,1,1,0,1,0,1,1,1,0,0,1,1,1,1,WKEMJKQOLOHJLZ-UHFFFAOYSA-N,123606.0,"This molecule is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.",CHEMBL1505,,
+[C][Branch2][Ring1][Branch1][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Branch1][C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][Cl],C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,JLYXXMFPNIAWKQ-UHFFFAOYSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL1200921,,
+[C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][S][C][S][S][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C][Ring2][Ring1][S][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N],C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N,1,0,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,CZKPOZZJODAYPZ-UHFFFAOYSA-N,,,,NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1,
+[C][O][C@@H1][C@@H1][Branch2][N][N][C@H1][Branch2][N][#Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][#Branch2][Branch1][C@H1][Branch2][=Branch2][S][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=Branch1][C][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1],CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H](C([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],1,1,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,XEKSTYNIJLDDAZ-KUCIAVDMSA-D,,,,COC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(O)C5NS(=O)(=O)[O-])C(O)C4O)C(OS(=O)(=O)[O-])C3NS(=O)(=O)[O-])C(O)C2OS(=O)(=O)[O-])C(O)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][O][C],CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,0,GGCSSNBKKAUURC-UHFFFAOYSA-N,41693.0,"This molecule is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.",CHEMBL658,,
+[C][C][C][C][C][C][C][Branch2][=Branch2][O][C][=Branch2][=Branch2][=Branch1][=C][C][=C][C][=C][C][Branch2][Branch2][N][C][C][Branch2][Branch2][=Branch1][C][=Branch1][C][=O][C][Branch2][#Branch1][N][C][Branch2][#Branch1][#Branch1][C][=Branch2][#Branch1][C][=C][C][Branch2][=Branch1][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring2][Ring2][Branch2][Branch1][Branch1][O][Ring2][Ring2][=Branch1][O][C][Branch1][C][C][C][C][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][C][O][O][C][C][C][C][O][C],CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,CBPNZQVSJQDFBE-UHFFFAOYSA-N,148191.0,"This molecule is an inhibitor of cell proliferation and anticancer agent that is used as treatment of advanced renal cell cancer. This molecule therapy is frequently associated with mild serum enzyme elevations, but has yet to be linked to instances of clinically apparent liver injury with jaundice.",,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,
+[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][S][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][O][N][C][=Branch1][C][=O][O][C],CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,AXRYRYVKAWYZBR-GASGPIRDSA-N,148192.0,"This molecule is an antiretroviral protease inhibitor that is used in the therapy and prevention of human immunodeficiency virus (HIV-1) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels, mild elevations in indirect bilirubin concentration and, rarely, clinically apparent, acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with atazanavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL1163,,
+[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N],C(CC(=O)N)C(C(=O)O)N,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,0,1,1,0,0,0,1,0,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC(N)C(=O)O,
+[C][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Cl],CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MNJVRJDLRVPLFE-UHFFFAOYSA-N,123619.0,"This molecule is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.",CHEMBL416146,,
+[C][C@@H1][C][C@H1][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring1][P][C@][Ring1][O][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C][C@@][Ring1][#C][Branch1][=C][C@][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][C][O][Cl][C],C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,0,0,1,0,1,1,0,0,0,1,0,1,1,QLIIKPVHVRXHRI-KPZMXUCXSA-N,,,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl,
+[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][C][C][C@][Ring1][O][C][Branch1][Ring2][O][Ring1][Ring1][C][C@][Branch2][Ring1][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C],C[C@]12CCC(=O)C=C1C[C@H](C3[C@]24C(O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC,1,1,0,0,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JUKPWJGBANNWMW-MKKQDWMASA-N,,,,COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,
+[C][C][=C][C][=Branch2][Ring1][O][=C][Branch1][=Branch2][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][I][F][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1],CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC(=CC=C4)NC(=O)C)C5CC5,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,LIRYPHYGHXZJBZ-UHFFFAOYSA-N,11707110.0,"This molecule is a dual-kinase inhibitor that is used in the treatment of advanced malignant melanoma, usually in combination with darbafenib. This molecule therapy is associated with transient elevations in serum aminotransferase and alkaline phosphatase levels during therapy, but has yet to be linked cases of clinically apparent acute liver injury.",CHEMBL2103875,,
+[C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Branch2][=Branch1][C@H1][Branch2][#Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][Branch2][#Branch1][Ring1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch1][S][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@@H1][Branch1][Ring2][C][C][N][O][O][N][C][C][N][O].[C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O],CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H]([C@H](NC(=O)C2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,OGUJBRYAAJYXQP-CPYUAZPCSA-N,123623.0,"This molecule is the acetate salt of an antimycotic echinocandin lipopeptide, semisynthetically derived from a fermentation product of the fungus Glarea lozoyensis. Caspofungin inhibits 1,3-beta-glucan synthase, resulting in decreased synthesis of beta(1,3)-D-glucan (an essential component of the fungal cell wall), weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species.",,CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O,
+[C][Branch1][=Branch1][C][=Branch1][C][=O][O][N],C(C(=O)O)N,0,1,0,1,0,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,1,0,1,1,1,1,DHMQDGOQFOQNFH-UHFFFAOYSA-N,5257127.0,"CID is 5257127,compound_name is 2-Azaniumylacetate,cid_paras is 5257127,Molecular_Weight is 75.07,XLogP3 is -2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 75.032028402,Monoisotopic_Mass is 75.032028402,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is 0,Complexity is 37.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 262,""Unit"":""dec°C"",Solubility is 249000,""Unit"":""mg/L(at25°C)""",CHEMBL773,,
+[C][O][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][Cl][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,1,1,0,1,1,0,1,0,1,1,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,0,XGALLCVXEZPNRQ-UHFFFAOYSA-N,123631.0,This molecule is a selective tyrosine kinase receptor inhibitor used in the therapy of non-small cell lung cancer. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL939,,
+[C][Branch1][#Branch1][C][Branch1][Ring1][C][O][O][O],C(C(CO)O)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,0,PEDCQBHIVMGVHV-UHFFFAOYSA-N,753.0,"This molecule appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite., This molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. It is an alditol and a triol., This molecule is an intermediate in carbohydrate and lipid metabolism., This molecule is a Non-Standardized Chemical Allergen. The physiologic effect of glycerin is by means of Increased Histamine Release, and Cell-mediated Immunity, and Increased IgG Production., This molecule is a trihydroxyalcohol with localized osmotic diuretic and laxative effects. This molecule elevates the blood plasma osmolality thereby extracting water from tissues into interstitial fluid and plasma. This agent also prevents water reabsorption in the proximal tubule in the kidney leading to an increase in water and sodium excretion and a reduction in blood volume. Administered rectally, glycerin exerts a hyperosmotic laxative effect by attracting water into the rectum, thereby relieving constipation. In addition, glycerin is used as a solvent, humectant and vehicle in various pharmaceutical preparations., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ophiopogon, Mus musculus, and other organisms with data available., This molecule is an important component of triglycerides (i.e. fats and oils) and of phospholipids. glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted to glucose by the liver and provides energy for cellular metabolism.",CHEMBL692,,
+[C][C][=Branch1][C][=O][O][C@][Branch2][Ring1][S][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring1][O][Ring1][#Branch1][C][C][#C].[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O].[C][C@][C][C][C@H1][C@H1][Branch1][=N][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch2][O][O][C][C][C][=C][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,MPSOHXLZDRQABN-KOAPPJMKSA-N,,,,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C.CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O.CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,
+[C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],C1C[C@H]2CN(C(=O)C3=C2C(=CC=C3)C1)[C@@H]4CN5CCC4CC5,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,CPZBLNMUGSZIPR-DOTOQJQBSA-N,,,CHEMBL1276421,,
+[C][=Branch1][C][=O][Branch1][C][O][O],C(=O)(O)O,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,BVKZGUZCCUSVTD-UHFFFAOYSA-N,767.0,This molecule is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.,CHEMBL1161632,,222758.0
+[C][C@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F].[Cl],C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl,0,1,0,0,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,QANQWUQOEJZMLL-PKLMIRHRSA-N,156418.0,This molecule is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It is functionally related to a cinacalcet.,CHEMBL1200776,,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][#Branch2][C][C][Branch2][Ring1][Ring1][C][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][Branch2][C][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][C][Branch2][Branch1][O][C][Branch2][Ring2][=C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][Branch2][Ring1][Ring2][C][Branch1][S][C][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O],CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,HTTJABKRGRZYRN-UHFFFAOYSA-N,772.0,"This molecule is a low molecular weight heparin (LMWH) anticoagulant used for the prevention of postoperative venous thrombosis. Ardeparin is derived via peroxide degradation of heparin extracted from porcine intestinal mucosa. Its molecular weight ranges from 2000 to 15,000 with an average molecular weight of 5500 to 6500. Normiflo was withdrawn from the US market in March 2000.",,CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1O,
+[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][C][N],C1=C(NC=N1)CCN,0,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,0,0,1,1,1,0,NTYJJOPFIAHURM-UHFFFAOYSA-N,774.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium.",CHEMBL90,,
+[C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch2][=Branch1][=C][C][C@@H1][Branch2][Ring2][O][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][C][O][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][O],CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O,0,1,0,0,1,1,1,0,0,1,0,1,0,1,0,1,1,0,1,0,1,1,0,0,0,1,0,ZOCKGBMQLCSHFP-ZQUOIQDWSA-N,,,CHEMBL20225,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][O],C1=CC(=CC=C1O)O,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785.0,"This molecule appears as light colored crystals or solutions. May irritate the skin, eyes and mucous membranes. Mildly toxic by ingestion or skin absorption., This molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones., This molecule is a topical lightening product found in  OTC products, and is used to correct skin discoloration associated with disorders of hyperpigmentation including melasma, post-inflammatory hyperpigmention, sunspots, and freckles. It can be used alone, but is more frequently found in combination with other agents such as alpha-hydroxy acids, corticosteroids, retinoids, or sunscreen.    This molecule has come under scrutiny due to several complications associated with its use, including dermal irritation, exogenous onchronosis, and carginogenicity. As a result of these concerns, hydroquinone has been banned in the EU and UK., This molecule is a Melanin Synthesis Inhibitor. The mechanism of action of hydroquinone is as a Melanin Synthesis Inhibitor. The physiologic effect of hydroquinone is by means of Depigmenting Activity., This molecule is used as a developing agent in photography and as an antioxidant in rubber and food. Tinnitus (ringing in the ears), dizziness, headache, nausea, vomiting, dyspnea, erosion of the gastric mucosa, edema of internal organs, cyanosis, convulsions, delirium, and collapse may result from the ingestion of a large amount of hydroquinone in humans. This molecule is also a skin irritant in humans. Chronic (long-term) occupational exposure to hydroquinone dust can result in eye irritation, corneal effects, and impaired vision. No information is available on the reproductive, developmental, or carcinogenic effects of hydroquinone in humans. There was some evidence of carcinogenic activity in orally-exposed rodents. Increased skin tumor incidence has been reported in mice treated dermally. EPA has not classified hydroquinone for carcinogenicity., This molecule is produced as an inhibitor, an antioxidant, and an intermediate in the synthesis of dyes, motor fuels, and oils; in photographic processing; and naturally in certain plant species, This molecule is a phenol derivative with antioxidant properties that can cause toxicity in several organs, notably the kidney. Used as a topical treatment for skin hyperpigmentation and in various cosmetic products, it is metabolized mainly to glutathione conjugates and forms mutagenic DNA adducts in in-vitro systems. (NCI04), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Spiranthes sinensis, Podocarpus salignus, and other organisms with data available., This molecule is an aromatic organic compound which is a type of phenol. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. In human medicine, hydroquinone is used as a topical application in skin whitening to reduce the color of skin. In 2006, the United States Food and Drug Administration revoked its previous approval of hydroquinone and proposed a ban on all over-the-counter preparations. The FDA stated that hydroquinone cannot be ruled out as a potential carcinogen. This conclusion was reached based on the extent of absorption in humans and the incidence of neoplasms in rats in several studies where adult rats were found to have increased rates of tumours, including thyroid follicular cell hyperplasias, anisokaryosis, mononuclear cell leukemia, hepatocellular adenomas and renal tubule cell adenomas. Numerous studies have revealed that hydroquinone can cause exogenous ochronosis, a disfiguring disease in which blue-black pigments are deposited onto the skin, if taken orally; however, skin preparations containing the ingredient are administered topically. The FDA has classified hydroquinone currently as a safe product, as currently used. (Wikipedia)",CHEMBL537,,
+[C][C][O][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C@H1][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O],CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,0,0,GPXLMGHLHQJAGZ-JTDSTZFVSA-N,8982.0,"This molecule is a parenteral, second generation penicillinase-resistant penicillin antibiotic used largely to treat moderate to severe staphylococcal infections. This molecule has been linked to rare occurrences of clinically apparent, idiosyncratic liver injury.",CHEMBL1443,,
+[K+1],[K+],0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,0,1,0,1,1,1,NPYPAHLBTDXSSS-UHFFFAOYSA-N,813.0,"This molecule is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.",CHEMBL1233793,,
+[C][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][N][C@H1][C][=C][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O],C[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,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,1,XUFXOAAUWZOOIT-UGEKTDRHSA-N,41774.0,This molecule is an alpha glucosidase inhibitor which decreases intestinal absorption of carbohydrates and is used as an adjunctive therapy in the management of type 2 diabetes. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL404271,,165201.0
+[C][C][Branch2][Branch1][=N][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][=C][C][Branch1][Branch1][C][Ring1][=Branch1][N][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][N],C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,1,SBUJHOSQTJFQJX-UHFFFAOYSA-N,815.0,"This molecule is a natural product found in Streptomyces lividans, Streptomyces kanamyceticus, and Streptomyces anthocyanicus with data available.",CHEMBL266589,,
+[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,1,NGBFQHCMQULJNZ-UHFFFAOYSA-N,41781.0,"This molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It is functionally related to a 4-aminopyridine.",CHEMBL1148,,
+[C][C][C][Branch2][Ring2][Ring2][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][#Branch2][O][C][#N],C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,0,SYOKIDBDQMKNDQ-UHFFFAOYSA-N,6918537.0,This molecule is an amino acid amide.,CHEMBL3665969,,474687.0
+[C][N][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O],CNCC(C1=CC(=C(C=C1)O)O)O,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,UCTWMZQNUQWSLP-UHFFFAOYSA-N,838.0,This molecule is a racemate comprising equimolar amounts of (R)-adrenaline and (S)-adrenaline. It has a role as a human metabolite. It contains a (R)-adrenaline and a (S)-adrenaline.,CHEMBL1740,,199975.0
+[C][C][C][#C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][C][C][=C],CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C,0,0,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,NZXKDOXHBHYTKP-UHFFFAOYSA-N,9034.0,"This molecule is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates and an acetylenic compound. It is a conjugate acid of a methohexital(1-).",CHEMBL7413,,
+[C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][Branch1][C][Cl][Cl],C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl,1,1,0,0,1,1,1,0,1,0,1,1,1,0,0,1,1,0,1,1,0,1,0,0,1,0,1,ACSIXWWBWUQEHA-UHFFFAOYSA-N,25419.0,"These molecules is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).",CHEMBL12318,,
+[C][=C][Branch2][Ring1][S][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][O][I][I][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N],C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N,0,1,0,0,1,1,1,0,1,1,0,1,1,0,1,0,1,1,0,1,1,0,0,0,1,1,1,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[C][=C][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][I][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][I][I][O],C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,AUYYCJSJGJYCDS-UHFFFAOYSA-N,861.0,This molecule is a phenylalanine derivative.,CHEMBL789,,16327.0
+[Mg+2],[Mg+2],0,1,0,0,1,0,0,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,1,JLVVSXFLKOJNIY-UHFFFAOYSA-N,888.0,"This molecule is a magnesium cation, a divalent metal cation and a monoatomic dication. It has a role as a cofactor and a geroprotector.",,[Mg+2],
+[C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,1,1,1,0,DRLFMBDRBRZALE-UHFFFAOYSA-N,896.0,"This molecule is a hormone produced by the pineal gland that has multiple effects including somnolence, and is believed to play a role in regulation of the sleep-wake cycle. This molecule is available over-the-counter and is reported to have beneficial effects on wellbeing and sleep. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury.",CHEMBL45,,
+[C][C][N][C][=Branch2][N][#Branch1][=N][C][C][C][C][C@H1][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][C][C][N][=C][Branch1][Ring2][N][C][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C],CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC,0,0,0,0,0,1,1,0,1,1,1,1,0,0,0,0,1,1,0,1,0,1,1,0,0,1,1,GJNXBNATEDXMAK-PFLSVRRQSA-N,16130957.0,This molecule is a polypeptide.,CHEMBL1251,,
+[Na+1],[Na+],0,1,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,FKNQFGJONOIPTF-UHFFFAOYSA-N,923.0,"This molecule is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation.",,[Na+],
+[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O].[C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Ring1][=Branch1][C][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][O][O][O],C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O.C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O,0,1,0,1,1,1,1,0,0,0,0,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,0,QFLMOYQNYBDXMT-ZCMDIHMWSA-N,,,,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O.NC(Cc1ccc(O)c(O)c1)C(=O)O,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C1=CC(=CN=C1)C(=O)[O-],1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PVNIIMVLHYAWGP-UHFFFAOYSA-M,937.0,"This molecule is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a pyridinemonocarboxylate and a vitamin B3. It is a conjugate base of a nicotinic acid.",,O=C([O-])c1cccnc1,
+[C][C][O].[C][C@@H1][C][C][Branch2][Branch1][#Branch2][C][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C@][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Branch1][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1][O][O][O][O][C][=Branch1][C][=O][N][N][Branch1][C][C][C][O].[C][C@@H1][C][C][Branch2][Branch1][#Branch2][C][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C@][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Branch1][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1][O][O][O][O][C][=Branch1][C][=O][N][N][Branch1][C][C][C][O].[O].[Cl].[Cl],CCO.C[C@@H]1C2C(C3[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.C[C@@H]1C2C(C3[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.O.Cl.Cl,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,UHHHTIKWXBRCLT-SWFVAQHGSA-N,,,,CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.CCO.Cl.Cl.O,
+[C][N][C][C][C][C][Ring1][Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1],CN1CCCC1C2=CN=CC=C2,0,1,0,1,1,1,1,1,1,1,0,1,1,0,1,0,1,0,1,1,1,1,0,1,1,1,1,SNICXCGAKADSCV-UHFFFAOYSA-N,942.0,"This molecule is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.",CHEMBL440464,,8830.0
+[N][=Branch1][C][=O][O-1],N(=O)[O-],0,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,1,0,0,0,1,0,0,0,1,1,0,IOVCWXUNBOPUCH-UHFFFAOYSA-M,946.0,"This molecule appears as colorless solutions or crystalline solids. Denser than water. Contact may cause irritation to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",,O=N[O-],
+[N][#N+1][O-1],N#[N+][O-],0,1,0,0,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,1,0,1,1,1,GQPLMRYTRLFLPF-UHFFFAOYSA-N,948.0,"This molecule is a colorless, sweet-tasting gas. It is also known as ""laughing gas"". Continued breathing of the vapors may impair the decision making process. It is noncombustible but it will accelerate the burning of combustible material in a fire. It is soluble in water. Its vapors are heavier than air. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket. It is used as an anesthetic, in pressure packaging, and to manufacture other chemicals.",CHEMBL1234579,,
+[C][C][=Branch1][C][=O][O-1].[Na+1],CC(=O)[O-].[Na+],0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,0,0,1,1,1,0,0,0,1,1,1,VMHLLURERBWHNL-UHFFFAOYSA-M,517045.0,This molecule is an organic sodium salt. It contains an acetate.,CHEMBL1354,,
+[C][=C][C][=Branch1][#C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][N][O][O][O],C1=CC(=C(C=C1C(CN)O)O)O,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,SFLSHLFXELFNJZ-UHFFFAOYSA-N,951.0,This molecule is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite. It is a conjugate base of a noradrenaline(1+).,CHEMBL432,,781.0
+[OH1-1],[OH-],0,1,0,0,1,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,XLYOFNOQVPJJNP-UHFFFAOYSA-M,961.0,This molecule is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.,,[OH-],
+[F][S][Branch1][C][F][Branch1][C][F][Branch1][C][F][Branch1][C][F][F],FS(F)(F)(F)(F)F,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,SFZCNBIFKDRMGX-UHFFFAOYSA-N,17358.0,This molecule appears as a colorless odorless gas. Noncombustible. Shipped as a liquefied gas under own vapor pressure. Contact may cause frostbite. Under prolonged exposure to fire or heat the containers may rupture violently and rocket.,CHEMBL1796998,,
+[O][P][=Branch1][C][=O][Branch1][C][O][O-1],OP(=O)(O)[O-],0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,NBIIXXVUZAFLBC-UHFFFAOYSA-M,1003.0,This molecule is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate.,,O=P([O-])(O)O,
+[C][N][C@@H1][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N],CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N,0,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,XPSQPHWEGNHMSK-SECBINFHSA-N,77992.0,This molecule is a member of carbazoles.,CHEMBL1279,,
+[C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,LZFZMUMEGBBDTC-SNPRPXQTSA-N,,,,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,
+[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][C].[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C][C],CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DTMGIJFHGGCSLO-FIAQIACWSA-N,,,CHEMBL1200711,,
+[C][C][N][Branch2][Ring1][O][C][C][N][Ring1][=Branch1][C][C][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N].[Cl],C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N.Cl,0,1,0,1,0,1,1,0,0,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,RPZBRGFNBNQSOP-UHFFFAOYSA-N,6918313.0,"This molecule is a hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonin uptake inhibitor and a serotonergic agonist. It contains a vilazodone(1+).",CHEMBL1615374,,
+[C][=C][C][=C][Branch2][Ring2][=Branch1][N][C@@H1][Branch2][Ring1][N][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring1][=N][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O],C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,RTXOFQZKPXMALH-PRHODGIISA-N,6398970.0,"This molecule is a semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. This molecule's effect is dependent on its binding to penicillin-binding proteins (PBPs) located in the bacterial cytoplasmic membrane. Binding results in the inhibition of the transpeptidase enzymes, thereby preventing cross-linking of the pentaglycine bridge with the fourth residue of the pentapeptide and interrupting consequent synthesis of peptidoglycan chains. As a result, cefdinir inhibits bacterial septum and cell wall synthesis formation.",CHEMBL1417821,,
+[C][C@H1][Branch1][#C][C][=C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][C@H1][Branch1][=Branch2][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C],C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3)O)O)C,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,BPKAHTKRCLCHEA-FOPGHSPUSA-N,,,,CC(C=CC(C)C(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C,
+[C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N],C1=CN=C(C=N1)C(=O)N,1,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,IPEHBUMCGVEMRF-UHFFFAOYSA-N,1046.0,"This molecule is a white powder. Sublimes from 318 °F. (NTP, 1992), This molecule is a first line antituberculosis medication, but is used only in combination with other antituberculosis medications such as isoniazid or rifampin. This molecule is associated with transient and asymptomatic elevations in serum aminotransferase levels and is a well known cause of clinically apparent, acute liver injury that can be severe and even fatal., This molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide., This molecule is used therapeutically as an antitubercular agent., This molecule is an Antimycobacterial., This molecule is a synthetic pyrazinoic acid amide derivative with bactericidal property. This molecule is particularly active against slowly multiplying intracellular bacilli (unaffected by other drugs) by an unknown mechanism of action. Its bactericidal action is dependent upon the presence of bacterial pyrazinamidase, which removes the amide group to produce active pyrazinoic acid. This molecule is an important component of multidrug therapy for tuberculosis. (NCI04), This molecule is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of active tuberculosis (TB). (Active TB is also called TB disease.), This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",CHEMBL614,,
+[C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][O],CC1=NC=C(C(=C1O)CO)CO,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,LXNHXLLTXMVWPM-UHFFFAOYSA-N,1054.0,"This molecule is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine.",CHEMBL1364,,
+[C][O][C][=C][C][=C][Branch1][O][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Branch1][#C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][O],COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,LOUPRKONTZGTKE-UHFFFAOYSA-N,1065.0,This molecule is a cinchona alkaloid.,CHEMBL15088,,
+[C][C][=C][Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=Branch1][O][=C][C][=C][C][=Branch1][Ring2][=C][C][O][C][C],CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,FPIPGXGPPPQFEQ-UHFFFAOYSA-N,1071.0,"This molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary allylic alcohol and a retinoid.",,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,
+[C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][S][C@@H1][Branch2][Ring2][O][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring2][C][C][C@@H1][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][F][F][O][C][C][C][=Branch1][C][=O][S][C][F].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][O][C][C][C][C][C][C][N][C][C][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O],CCC(=O)OC1([C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O,0,1,0,1,0,1,0,0,1,0,0,0,1,0,0,0,1,0,1,1,1,0,0,0,1,1,1,YYAZJTUGSQOFHG-ZWWNAQMBSA-N,,,,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][P][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC8=CN=CN8)N,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,XVVOERDUTLJJHN-IAEQDCLQSA-N,90472060.0,"This molecule is a recombinant DNA produced polypeptide analogue of human glucagon-like peptide-1 (GLP-1) which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other antidiabetic agents. Therapy with lixisenatide has not been associated with serum enzyme elevations or with episodes of clinically apparent liver injury.",,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O,
+[C][C@@H1][C][C@H1][C@@H1][C][C@@H1][Branch2][Branch1][=C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][#C][C][Ring1][O][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C][C@@][Ring1][#C][Branch2][Ring1][O][C@][Ring2][Ring1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][O][F][C][F].[C][=C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][I][O][N][=C][Ring1][=N],C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F.C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,CVUQAAZGOGWDCF-SAPBVRDASA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C.Oc1c(I)cc(Cl)c2cccnc12,
+[C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C],CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,OUJTZYPIHDYQMC-UHFFFAOYSA-N,197712.0,This molecule is a diarylmethane.,CHEMBL302753,,36135.0
+[C][Branch2][Ring1][C][C][Ge][=Branch1][C][=O][O][Ge][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O,1,1,0,1,1,1,1,0,1,0,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,XEABSBMNTNXEJM-UHFFFAOYSA-N,83030.0,This molecule is an organogermanium compound.,,O=C(O)CC[Ge](=O)O[Ge](=O)CCC(=O)O,
+[C][C][N+1][Branch2][Ring2][C][C][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Br-1],C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-],0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,0,1,1,0,1,0,1,1,1,1,PEJHHXHHNGORMP-UHFFFAOYSA-M,11519069.0,This molecule is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium.,CHEMBL523299,,184589.0
+[C][C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C][C][N][C][=C][Branch1][Ring2][N][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][Branch2][N][O][O],CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O,0,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,1,1,1,1,1,0,0,1,1,1,FNKQXYHWGSIFBK-UHFFFAOYSA-N,135402045.0,"This molecule is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.",CHEMBL337765,,
+[C][Branch2][Ring2][=Branch1][C][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch2][C@@H1][Branch2][Ring1][C][C@H1][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][O][O][C][C][O][O][C][C][O][O][C][C][O][O].[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O],C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCO)OCCO)OCCO)OCCO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,1,DNZMDASEFMLYBU-RNBXVSKKSA-N,,,CHEMBL1730764,,
+[C][C][=C][Branch2][Ring1][Ring1][S][C][=N+1][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][O],CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,JZRWCGZRTZMZEH-UHFFFAOYSA-N,1130.0,"This molecule is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+).",CHEMBL1547,,
+[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O],CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,1,0,1,1,1,1,0,0,0,1,1,IQFYYKKMVGJFEH-UHFFFAOYSA-N,1134.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL6497,,274.0
+[C][C][C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O],CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,0,1,1,0,1,1,0,0,0,1,0,1,0,RQTOOFIXOKYGAN-UHFFFAOYSA-N,50294.0,"This molecule is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).",CHEMBL746,,
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][#Branch1][O][C][Branch1][C][F][F][F],C(C(F)(F)F)(OC(F)F)F,1,1,0,1,1,1,1,0,0,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,DPYMFVXJLLWWEU-UHFFFAOYSA-N,42113.0,This molecule is one of the most commonly used volatile anesthetic agents and has an excellent safety record. Rare single case reports of severe acute liver injury resembling halothane hepatitis due to desflurane have been published.,CHEMBL1200733,,
+[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Branch1][=Branch1][C][=Branch1][C][=O][O][S],C(C(C(=O)O)S)(C(=O)O)S,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,1,1,0,1,0,0,1,1,0,ACTRVOBWPAIOHC-UHFFFAOYSA-N,2724354.0,"This molecule is an oral heavy metal chelating agent used to treat lead and heavy metal poisoning. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy, but its use has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL28721,,
+[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][C][N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C],C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C,0,0,0,0,1,1,1,0,1,1,0,1,0,0,1,0,0,0,1,0,1,1,0,0,0,1,0,AIWRTTMUVOZGPW-HSPKUQOVSA-N,16131215.0,This molecule is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.,CHEMBL1252,,
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#Branch1][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][F][O][C],CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,1,1,1,1,1,1,1,0,0,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,UHTHHESEBZOYNR-UHFFFAOYSA-N,3081361.0,"This molecule is a multi-kinase inhibitor that is used in the therapy of advanced or metastatic medullary thyroid cancer. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy, but has not been linked to cases of clinically apparent acute liver injury with jaundice.",CHEMBL24828,,
+[C][C][C][C][C][C][C][C][C][C][N][C][C][N][C@][Branch2][=C][N][C][C@@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][C@@H1][C@H1][Branch2][=N][Branch2][C@@H1][Branch2][=N][Ring1][C@H1][Branch2][N][=N][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][O][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][#Branch2][N][C@H1][Branch2][=Branch2][Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch2][=Branch1][#Branch1][C][=Branch2][Branch1][Branch2][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch1][O][Ring2][Branch1][C][C][=C][Ring1][#Branch1][Cl][O][N][C][Ring2][Ring1][#C][=O][C][=Branch1][C][=O][O][O][C][N][C][P][=Branch1][C][=O][Branch1][C][O][O][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][O][Cl][C][O][O][O][C],CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ONUMZHGUFYIKPM-MXNFEBESSA-N,3081362.0,This molecule is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is functionally related to a vancomycin.,CHEMBL507870,,
+[C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch2][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C@H1][C@H1][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C@][Ring1][N][Ring1][Branch2][C][Cl][C][O][C][=Branch1][C][=O][C].[C][C@][C][C][C@H1][C@H1][Branch1][=C][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5CC5[C@]34C)Cl)C)OC(=O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O,0,1,0,1,1,0,1,0,1,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,RWYFURDDADFSHT-RBBHPAOJSA-N,,,,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C.CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C],CC(CC1=CC=CC=C1)NC,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,1,1,0,MYWUZJCMWCOHBA-UHFFFAOYSA-N,,,CHEMBL508,,3920.0
+[C][C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=N][Ring1][=Branch1],C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,1,JAUOIFJMECXRGI-UHFFFAOYSA-N,124087.0,"This molecule is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has a role as a H1-receptor antagonist, an anti-allergic agent, a cholinergic antagonist and a drug metabolite.",CHEMBL1172,,
+[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=N][Ring1][O].[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=N][Ring1][O].[C][Branch1][Ring1][C][N][N],CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N,0,1,0,0,1,1,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,FQPFAHBPWDRTLU-UHFFFAOYSA-N,9433.0,This molecule is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.,CHEMBL1370561,,
+[C][C][C][Branch1][P][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O][O],C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,0,BSJMWHQBCZFXBR-UHFFFAOYSA-N,74989.0,"This molecule is a naphthoquinone used for the prevention and treatment of Pneumocystis jevorici (formerly carinii) pneumonia and, in combination with proguanil, prevention and treatment of P. falciparum malaria. This molecule therapy is associated with low rates of serum enzyme elevations and has been linked to only rare cases of clinically apparent liver injury.",CHEMBL222334,,139117.0
+[C][C@H1][Branch3][Ring1][#Branch1][N][C@@H1][Branch2][=C][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][O],C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)OC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N)O,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,1,1,0,1,1,SPSXSWRZQFPVTJ-ZQQKUFEYSA-N,,,,CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC1C=NC=N1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)OC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CCCNC(=N)N)C(C)C)C(C)O)C(C)O)C(C)O,
+[C][C@@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][C][O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],C[C@@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,PNCPYILNMDWPEY-KRWDZBQOSA-N,,,CHEMBL3348946,,
+[C][C][C][/C][=C][Branch2][#Branch2][Ring1][/C][Branch2][=Branch2][=C][C][/C][=C][/C][=C][Branch2][=Branch1][Ring1][\C][=Branch1][C][=O][O][C][Branch2][Branch1][Branch1][C][/C][=C][Branch2][Ring2][=C][/C][=C][Branch2][Ring2][Branch2][/C][Ring2][Ring1][Ring1][O][C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][Branch1][O][C][Branch1][Ring2][O][Ring1][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][O][\C][\C][C][Branch1][C][C][O][/C][O][C][C][Branch2][Ring2][O][C][Branch2][Ring2][=Branch1][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Cl][O][Cl][C][C][O][O][C][O][\C],CCC1/C=C(/C(C/C=C/C=C(\C(=O)OC(C/C=C(/C=C(/C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)C(C)O)/COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C,1,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,1,0,ZVGNESXIJDCBKN-HSFUDZDJSA-N,,,,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OCC2=CC=CCC(O)C(C)=CC(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)C(O)C3O)C(C)=CC(C)=CCC(C(C)O)OC2=O)C(OC)C1O,
+[C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][O-1].[Na+1],CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+],1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,CDBRNDSHEYLDJV-UHFFFAOYSA-M,23681059.0,"This molecule is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-).",CHEMBL1903819,,
+[C][O][C][=C][Branch2][Ring1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][O][C].[Cl],COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC.Cl,0,0,0,1,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,0,JMHYCBFEEFHTMK-IIUXMCBISA-N,,,CHEMBL2107383,,359312.0
+[C][C@H1][Branch2][Ring1][Ring2][S][C][=Branch1][=N][=C][Branch1][Ring1][C][#N][N][C][=C][N][=C][Ring1][Branch1][S][Ring1][=N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],C1[C@H](SC(=C(C#N)N2C=CN=C2)S1)C3=C(C=C(C=C3)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,YTAOBBFIOAEMLL-ZDUSSCGKSA-N,3003141.0,This molecule is a dichlorobenzene.,,N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1,
+[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1].[C][N][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl],CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,NZPSYYOURGWZCM-UHFFFAOYSA-N,,,,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N],CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,CILIXQOJUNDIDU-ASQIGDHWSA-N,16139605.0,"This molecule is a 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome. It has a role as a glucagon-like peptide-2 receptor agonist, a metabolite, an antioxidant and a protective agent.",CHEMBL2104987,,
+[C][C@][C][C@@H1][Branch2][Branch1][C][C@][Branch2][Ring2][=N][C@H1][Branch2][Ring1][Branch1][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][=N][C@@][Ring1][=Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][C][C@@H1][Branch1][S][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring2][Ring1][Branch1][C][F][F][O],C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,UUOUOERPONYGOS-CLCRDYEYSA-N,91488.0,This molecule is a fluorinated steroid.,CHEMBL1201390,,
+[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[Fe+2],[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2],0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UETZVSHORCDDTH-UHFFFAOYSA-N,9552077.0,This molecule is an iron coordination entity.,,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2],
+[C][C][=C][Branch2][#Branch1][Ring2][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Branch1][O][C][=C][Ring1][=Branch1][O][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][C][C][/C][=C][\C@@H1][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][Ring1][P][=O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][C][C][O][C],CC1=C(C=CC2=C1N=C(C=C2OC3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,1,0,0,0,1,1,1,0,0,0,0,1,0,0,0,1,1,0,1,1,1,0,0,0,0,1,0,JTZZSQYMACOLNN-HEYMLPBCSA-N,,,,COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,
+[C][C][C][C][C][=Branch1][C][=O][O][C@@][Branch2][Ring2][Branch1][C][C][C][C][Ring1][Branch1][Branch2][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][C][O],CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO,0,0,0,0,0,1,1,0,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,FZCHYNWYXKICIO-MDDFJDPJSA-N,42395.0,This molecule is a 21-hydroxy steroid.,CHEMBL67128,,
+[C][N][C][=Branch1][=Branch1][=N][N][=N][Ring1][Branch1][S][C][C][=C][Branch2][Ring2][P][N][C][Branch2][Ring2][#Branch1][C@@][Branch1][Branch1][C][Ring1][Ring2][=O][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][S][Ring1][O][O][C][S][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O],CN1C(=NN=N1)SCC2=C(N3C([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,SRZNHPXWXCNNDU-PGEKIEPBSA-N,,,,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,
+[C][C][PH1+1][Branch1][Ring1][C][C][C][C].[C][C][PH1+1][Branch1][Ring1][C][C][C][C].[C][C][=Branch1][C][=O][O][C][C][C][Branch2][Ring1][#Branch2][C][Branch1][P][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][SH2+1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C].[Au].[Au],CC[PH+](CC)CC.CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[SH2+])OC(=O)C)OC(=O)C)OC(=O)C.[Au].[Au],1,1,0,1,1,0,1,0,0,0,0,0,0,0,0,1,1,0,1,1,0,1,0,0,0,1,0,WIDYMGFHNKRNJY-UHFFFAOYSA-Q,,,,CC(=O)OCC1OC([SH2+])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC[PH+](CC)CC.CC[PH+](CC)CC.[Au].[Au],
+[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N].[Cl],CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl,1,0,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,SWZTYAVBMYWFGS-UHFFFAOYSA-N,107969.0,"This molecule is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It contains a fingolimod(1+).",CHEMBL544665,,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch3][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][P][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][S][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][=C][S][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][=N][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][N][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][O][#C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][#Branch2][S][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][#Branch2][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][Branch2][#C][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][#Branch1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring2][C][S][C][S][S][C][C@@H1][Branch3][Ring1][=C][O][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=N][O][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][N][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Branch2][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][Ring2][C][C][S][S][C][C@@H1][Branch2][=N][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][N][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][O][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][#C][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring3][Ring1][Ring2][N][C][C][C][N][C][=Branch1][C][=N][N][C][C][C][C][C][N][C@@H1][Branch1][C][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=N][N][C][C][S][C][C][C][Branch1][C][C][C][C][C][C][C][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][C][C][C],CC[C@H](C)[C@H]1C(=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)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)[C@@H](C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)C)CCCCN)[C@@H](C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)[C@@H](C)CC,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,ZPNFWUPYTFPOJU-LPYSRVMUSA-N,16130295.0,"This molecule is a protein-based drug that is also known as bovine pancreatic trypsin inhibitor (BPTI). Since it demonstrates the capacity to slow fibrinolysis, it has been employed to reduce bleeding during complex surgery such as heart and liver surgery. For this use, it is typically administered by injection. The goal of using of aprotinin was subsequently to minimize end-organ damage resulting from hypotension due to blood loss in surgery and to reduce the necessity for blood transfusions during surgery. Nevertheless, the drug was formally withdrawn worldwide in May of 2008 after studies confirmed that its use enhanced the risk of complications or death. The substance is consequently made available only for very restricted research use.",,CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC1=O,
+[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][F][C][=Branch1][C][=O][O],CC(C)[C@@H](CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)CC3=C(C(=CC=C3)Cl)F)C(=O)O,0,0,0,0,0,1,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,0,0,0,0,1,0,JUZYLCPPVHEVSV-LJQANCHMSA-N,5277135.0,"This molecule is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.",CHEMBL204656,,
+[C][C@H1][C][=C][C][=C][Branch2][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][#Branch1][=N][C][Branch1][Ring2][N][Ring1][Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][O][C][O][C@@][Branch1][Branch1][C][Ring1][N][=O][Branch2][Ring2][#Branch2][O][C][=C][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring2][#C][O][C][O][C][O][C][=Branch1][C][=O][C][C][O][C][C][C],C[C@H]1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)O[C@@](C6=O)(OC=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,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,0,0,1,1,ATEBXHFBFRCZMA-OZFKZPMASA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,
+[C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,FLSLEGPOVLMJMN-YSSFQJQWSA-N,107994.0,The active metabolite of the prodrug [quinapril].,CHEMBL1733,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][=N][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC9=CNC=N9)N,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,HTQBXNHDCUEHJF-CETMAKHQSA-N,,,CHEMBL5964913,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(N)=O,
+[C][C][=Branch1][C][=O][C][Branch2][Branch1][C][C][C][C][C][Ring1][Branch1][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][Ring2][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][Ring1][#C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O],CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,HKDLNTKNLJPAIY-UHFFFAOYSA-N,13559281.0,"This molecule is a selective progesterone receptor modulator used for the purposes of emergency contraception (Ella) and for the treatment of uterine fibroids (Fibristal).  It is a derivative of 19-norprogesterone and has both antagonistic and partial agonist activity at the progesterone receptor. It also binds to glucocorticoid receptor, however compared to mifepristone (a progesterone receptor antagonist), ulipristal is more tolerable and has lower glucocorticoid activity and better binding affinity.   This molecule is currently recommended as first line therapy for emergency contraception, due to improved efficacy and similar side effect profile as compared to the traditional use of levonorgestrel or the Yuzpe regimen. The exact mechanism of action for ulipristal is still currently debated, though there is evidence that it functions by inhibiting ovulation. A recent systematic review proclaimed that the majority of available evidence demonstrates an inhibitory effect on ovulation rather than a post-fertilization effect on the endometrium, which has been heavily debated due to ethical concerns related to abortion (Rosato et al, 2016). Nevertheless, current and ongoing research into the agent's mechanism of action as an emergency contraceptive continue to provide potentially plausible evidence that ulipristal may, in fact, elicit activity on the endometrium that prevents embryo implantation.",,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,
+[C][N][Branch1][C][C][C][C][C@@][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][S][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br][O][C][O],CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,0,0,0,0,1,1,1,QUIJNHUBAXPXFS-XDFJSJKPSA-N,,,CHEMBL1221879,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][C][C@H1][Branch1][Branch1][N][C][Ring1][Branch1][C][=Branch1][C][=O][O],C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,XRZWVSXEDRYQGC-ZJUUUORDSA-N,18664803.0,"cid is 18664803,compound_name is 4-Cyclohexyl-l-proline,cid_paras is 18664803,Molecular_Weight is 197.27,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 197.141578849,Monoisotopic_Mass is 197.141578849,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 211.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL4091905,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][=Branch1][C][=O][N],C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,CTRLABGOLIVAIY-UHFFFAOYSA-N,34312.0,"This molecule is a keto analogue of carbamazepine and, like the parent drug, is a potent anticonvulsant used alone or in combination with other agents in the therapy of partial seizures. This molecule has been linked to rare instances of clinically apparent acute drug induced liver injury which resembles carbamazepine hepatotoxicity., This molecule is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group., This molecule is an anti-epileptic medication used in the treatment of partial onset seizures that was first approved for use in the United States in 2000. It is a structural derivative of [carbamazepine] and exerts a majority of its activity via a pharmacologically active metabolite, MHD, which exists as a racemate in the blood - a pro-drug of the more active (S)-enantiomer is also marketed as a separate anti-epileptic under the name [eslicarbazepine]. Compared to other anti-epileptic drugs, which are generally metabolized via the cytochrome P450 system, oxcarbazepine has a reduced propensity for involvement in drug-drug interactions owing to its primarily reductive metabolism., This molecule is an Anti-epileptic Agent. The physiologic effect of oxcarbazepine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a dibenzazepine carboxamide derivative with an anticonvulsant property. As a prodrug, oxcarbazepine is converted to its active metabolite, 10-monohydroxy. Although the mechanism of action has not been fully elucidated, electrophysiological studies indicate this agent blocks voltage-gated sodium channels, thereby stabilizing hyper-excited neural membranes, inhibiting repetitive neuronal firing, and decreasing the propagation of synaptic impulses., This molecule is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults.",CHEMBL1068,,
+[C][C][Branch2][Ring1][N][C][Branch2][Ring1][=Branch1][O][C][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Cl][C][O][O],C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,PTOAARAWEBMLNO-UHFFFAOYSA-N,,,CHEMBL17639,,
+[H-1].[H-1].[Ba+2],[H-].[H-].[Ba+2],0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,BPYQMQIZFKTCMA-UHFFFAOYSA-N,,,,[Ba+2].[H-].[H-],
+[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@][Branch2][Ring1][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C],C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,1,1,1,1,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,222786.0,"This molecule is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL1499,,
+[C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][C@H1][Branch2][Ring1][O][C][Ring1][#Branch1][/C][=C][/C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][F][C@H1][Branch1][#Branch1][O][C][Ring2][Ring1][Branch1][=O][C],CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H](C2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C,0,1,0,1,1,0,1,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,1,1,0,ZBGXUVOIWDMMJE-NPUGLVOVSA-N,,,CHEMBL2135971,CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1,
+[C][C][=C][Branch1][=Branch1][S][C][=N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C@@H1][Branch2][Ring1][=N][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC1=C(SC=N1)C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,AFZFFLVORLEPPO-DYESRHJHSA-N,444006.0,"This molecule is a semi-synthetic, broad-spectrum, beta-lactamase resistant, third-generation cephalosporin antibiotic with bactericidal activity. Cefditoren pivoxil is a prodrug that is rapidly hydrolyzed by intestinal esterases during absorption to the microbiologically active cefditoren, an active aminothiazolyl cephalosporin. Cefditoren inactivates penicillin binding proteins (PBPs) thereby interfering with peptidoglycan synthesis and inhibiting bacterial cell wall synthesis. Another consequence of beta-lactam exposure results in the loss of lipoteichoic acids from the cell wall. Lipoteichoic acids inhibit murein hydrolase activity and their absence from the cell wall triggers uncontrolled autolytic activity rendering bacterial cells susceptible to osmotic shock. This results in a reduction of cell wall stability and causes cell lysis.",CHEMBL3348868,,
+[C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,HBEAOBRDTOXWRZ-UHFFFAOYSA-K,444013.0,"These molecules is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.",,COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],
+[C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6,0,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,CUWODFFVMXJOKD-UHFFFAOYSA-N,,,,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][C@@H1][Branch2][Ring2][Ring2][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][O][C][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1],CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)OC(O2)C6CCCCC6,0,1,0,1,1,1,1,0,1,0,0,1,1,0,1,0,1,0,1,1,0,0,0,1,1,1,1,LUKZNWIVRBCLON-FOMURGDPSA-N,,,,CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,
+[C][Branch2][Ring1][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][N],C(CC(C(F)F)(C(=O)O)N)CN,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,0,1,0,1,0,0,0,0,1,0,1,0,VLCYCQAOQCDTCN-UHFFFAOYSA-N,3009.0,This molecule is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It is functionally related to an ornithine.,CHEMBL830,,
+[H-1].[H-1].[Sr+2],[H-].[H-].[Sr+2],0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,ONYCUIABXVBCTR-UHFFFAOYSA-N,,,,[H-].[H-].[Sr+2],
+[C][C][C][Branch2][=Branch1][Branch1][C][Branch2][Branch1][S][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Ring2][=Branch2][C][C][=C][Branch2][Ring2][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring1][Branch2][O][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][NH3+1][O],CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)[NH3+])O,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,AOJJSUZBOXZQNB-UHFFFAOYSA-O,,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC([NH3+])C(O)C(C)O1,
+[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N].[C][C][=Branch1][C][=O][O].[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O].[C][Branch1][Ring2][C][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N].[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N],C[C@@H](C(=O)O)N.CC(=O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,FHEAIOHRHQGZPC-KIWGSFCNSA-N,,,,CC(=O)O.CC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NCCCCC(N)C(=O)O,
+[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,1,1,0,1,1,1,1,1,0,1,1,1,1,0,1,0,1,0,1,1,1,1,1,1,1,1,1,RWHUEXWOYVBUCI-ITQXDASVSA-N,25077405.0,This molecule is a potent synthetic agonist of gonadotropin-releasing hormone with 3-(2-naphthyl)-D-alanine substitution at residue 6. This molecule has been used in the treatments of central precocious puberty and endometriosis.,,CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,
+[C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][=Branch1][C][=S][N][Ring1][#Branch1][C][=C][C][=Branch1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][F][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][Branch1][C][F][F][C],CC1(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,0,0,0,0,0,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,WXCXUHSOUPDCQV-UHFFFAOYSA-N,15951529.0,"This molecule is a third generation, oral nonsteroidal antiandrogen used in the treatment of metastatic castration-resistant prostate cancer. This molecule is associated with a low rate of serum enzyme elevation during therapy but has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL1082407,,
+[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring1][S][Ring1][#Branch1],C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34,1,0,0,0,1,0,1,0,0,1,1,1,0,0,1,0,1,0,1,0,1,0,0,0,0,0,0,NPAGDVCDWIYMMC-IZPLOLCNSA-N,9904.0,"This molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.",CHEMBL757,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][N][C][C@H1][Branch1][N][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1],CS(=O)(=O)O.C1CNC[C@H]([C@@H]1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,MMIAUUPWJOPREH-NBLXOJGSSA-N,,,,CS(=O)(=O)O.c1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,
+[C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch2][C][=C][C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1CC1C2=NC3=CC=CC=C3C(=C2C=C[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F,1,0,0,0,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,1,0,0,0,1,1,VGYFMXBACGZSIL-RTBURBONSA-N,,,CHEMBL3392031,,
+[C][C][C][C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl],CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,1,0,1,1,0,0,1,1,1,0,FRPJXPJMRWBBIH-UHFFFAOYSA-N,,,CHEMBL290686,,
+[C][C][C][C][C][C][Branch2][Ring2][=N][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][=N][C][Ring1][O][C][Branch2][Ring1][Branch1][C][C][Ring1][#C][Branch1][=C][C][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][C][Cl],CC1CC2C3C(CC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)Cl,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,FJXOGVLKCZQRDN-UHFFFAOYSA-N,5311000.0,"This molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone.",,CC1CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,CXOFVDLJLONNDW-UHFFFAOYSA-N,1775.0,"This molecule appears as fine white or almost white crystalline powder. Odorless or almost odorless. Tasteless. (NTP, 1992)",CHEMBL16,,
+[H+1].[H+1].[C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],0,0,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,IZOOGPBRAOKZFK-UHFFFAOYSA-K,6857474.0,This molecule is a gadolinium coordination entity. It has a role as a MRI contrast agent.,,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Gd+3].[H+].[H+],
+[C][C][=N][N][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][O-1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F].[K+1],CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3=CC=C(C=C3)F.[K+],1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,IFUKBHBISRAZTF-UHFFFAOYSA-M,23668479.0,"This molecule is the orally bioavailable potassium salt of a human immunodeficiency virus (HIV) integrase strand transfer inhibitor (HIV-1 INSTI) with HIV-1 antiviral activity. Raltegravir binds to and inhibits integrase, an HIV enzyme that inserts viral genetic material into the genetic material of the infected human cell. Inhibition of integrase prevents insertion of HIV DNA into the human DNA genome, thus blocking HIV replication.",CHEMBL518520,,
+[C][C][=Branch1][C][=O][N][C][=N+1][Branch1][S][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C],CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C,1,1,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,1,0,1,0,1,1,FLOSMHQXBMRNHR-UHFFFAOYSA-O,,,,CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,
+[C][=N][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][N],C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,NMUSYJAQQFHJEW-UHFFFAOYSA-N,23760137.0,This molecule is a N-glycosyl compound.,CHEMBL301216,,
+[C][C][C][C][C][C][C][C][Branch2][Ring1][P][C][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O],CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,1,0,1,1,1,1,IMBXEJJVJRTNOW-UHFFFAOYSA-N,,,,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12,
+[C][C@][C][C][C@@H1][Branch2][Ring1][P][C][C][Ring1][=Branch1][=C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][P][C@H1][Ring1][=Branch1][C][C][=C][Ring1][Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O],C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,0,1,GZOSMCIZMLWJML-VJLLXTKPSA-N,132971.0,"This molecule is a steroidal antiandrogen used to treat metastatic, castration-resistant prostate cancer. This molecule is associated with an appreciable rate of serum enzyme elevation during therapy and with rare but potentially severe instances of acute liver injury with jaundice.",CHEMBL254328,,
+[C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F][F],CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F,1,1,0,0,1,1,1,0,0,0,1,1,1,0,1,1,1,0,1,1,0,1,0,0,1,1,1,FNHKPVJBJVTLMP-UHFFFAOYSA-N,11167602.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of refractory metastatic colorectal cancer, hepatocellular carcinoma and gastrointestinal stromal tumor. This molecule has been associated with frequent serum aminotransferase elevations during therapy and with rare, but sometimes severe and even fatal instances of clinically apparent liver injury.",CHEMBL1946170,,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C],CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,XLMALTXPSGQGBX-GCJKJVERSA-N,10100.0,"This molecule is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.",CHEMBL1213351,,
+[C][N][Branch2][Ring1][N][C][C][C][N][C][C][C][=C][C][=Branch1][#C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][O][C][O][C][C][C@H1][C][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][Branch2][Ring1][=Branch1][O][C][O][C],CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,0,0,1,1,1,1,ACRHBAYQBXXRTO-OAQYLSRUSA-N,132999.0,This molecule is a small molecule inhibitor of the If ion channel which is used to decrease the heart rate in patients with symptomatic heart failure who have a resting heart rate above 70 beats per minute despite optimal doses or intolerance of beta blockers. This molecule has not been associated with serum enzyme elevations during therapy or with instances of clinically apparent liver injury.,CHEMBL471737,,
+[C][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Ring1][Branch2],CCCC1=CC(=O)NC(=S)N1,1,0,0,0,1,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,1,0,1,0,1,1,KNAHARQHSZJURB-UHFFFAOYSA-N,657298.0,"This molecule is an antithyroid medication used in the therapy of hyperthyroidism and Graves disease. This molecule has been linked to serum aminotransferase elevations during therapy as well as to a clinically apparent, idiosyncratic liver injury that can be severe and even fatal.",CHEMBL1518,,
+[C][Branch1][Ring1][C][=O][C][Branch1][Ring1][C][=O][O],C(C=O)C(C=O)O,0,1,1,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,VTERBIYJBWDXDT-UHFFFAOYSA-N,4474778.0,"CID is 4474778,compound_name is 2-Hydroxybutanedial,cid_paras is 4474778,Molecular_Weight is 102.09,XLogP3 is -1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 102.031694049,Monoisotopic_Mass is 102.031694049,Topological_Polar_Surface_Area is 54.4,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 69.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=CCC(O)C=O,
+[C][C][C][Ring1][Ring1][N][C][=N][C][=Branch2][Ring1][=Branch1][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][O][N],C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N,1,1,0,0,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MCGSCOLBFJQGHM-UHFFFAOYSA-N,1971.0,"CID is 1971,compound_name is {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol,cid_paras is 1971,Molecular_Weight is 286.33,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 286.15420922,Monoisotopic_Mass is 286.15420922,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 414.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL300576,,
+[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][=Branch1][=N][C][C][C][Branch2][=Branch1][C][C][Branch2][Branch1][=N][C][C][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Branch1][C][C][C][Branch2][Ring2][N][C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][P][C][C][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][Branch1][=Branch1][C][Ring2][Ring2][Branch2][O][C][C][O][O][O][O][O][O][O][C][=Branch1][C][=O][O][O][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O],CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,APKFDSVGJQXUKY-UHFFFAOYSA-N,1972.0,"This molecule is an antifungal prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of several types of fungal infections, such as histoplasmosis and cryptococcosis. This molecule is also FDA-approved for the treatment of leishmaniasis, which is a parasitic infection. The FDA-approved uses for amphotericin B vary depending on the formulation of the drug.",CHEMBL1700818,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,GOEMGAFJFRBGGG-UHFFFAOYSA-N,1978.0,"This molecule is a cardioselective beta-blocker used in the treatment of hypertension, angina pectoris and cardiac arrhythmias. This molecule has been linked to several instances of clinically apparent drug induced liver injury.",CHEMBL642,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CC(=O)NC1=CC=C(C=C1)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,RZVAJINKPMORJF-UHFFFAOYSA-N,1983.0,"This molecule is an odorless white crystalline solid. Bitter taste. pH (saturated aqueous solution) about 6. (NTP, 1992)",CHEMBL112,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CC(=O)NC1=NN=C(S1)S(=O)(=O)N,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,1,0,1,0,1,1,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][=Branch1][C][=O][N][O],CC(=O)NO,0,1,0,0,0,0,1,0,0,0,0,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,RRUDCFGSUDOHDG-UHFFFAOYSA-N,1990.0,This molecule is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It is functionally related to an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.,CHEMBL734,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCCCCCCCCO,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,NOPFSRXAKWQILS-UHFFFAOYSA-N,12620.0,This molecule is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.,CHEMBL1200453,,
+[C][C][C][C][C][Branch1][C][C][Branch2][Ring1][=C][C][C][=C][C@H1][C@@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][O][O],CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,OJLOPKGSLYJEMD-LNQMSSPSSA-N,,,,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,
+[C][C][C@H1][Branch2][=Branch2][Ring2][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@@H1][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N],C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,0,0,1,0,1,1,0,BENFXAYNYRLAIU-QSVFAHTRSA-N,72081.0,This molecule is a polypeptide.,CHEMBL2135460,,
+[C][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@@H1][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Branch1][Ring2][O][Ring1][=Branch1][O-1][O-1][O][O].[Ca+2],C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])[O-])O)O.[Ca+2],0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,PSBALAFBBGIBGS-RXSVEWSESA-L,,,,O=C1C([O-])=C([O-])OC1C(O)CO.[Ca+2],
+[C][C][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][P][C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][Branch2][#Branch1][Branch2][C][=Branch1][C][=O][C][=Branch2][=Branch1][#C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][O][O][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][#Branch1][=O][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][N][C],CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,0,0,0,0,0,0,1,1,RJURFGZVJUQBHK-UHFFFAOYSA-N,2019.0,"This molecule appears as bright red rhomboid prisms or red powder. (NTP, 1992)",CHEMBL427947,,7620.0
+[C][C][C][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][Branch1][Ring2][O][Ring1][#Branch1][O][C][C][Branch2][Ring1][Branch1][C][Branch1][S][C][Branch1][N][C][Branch1][#Branch1][C][Ring1][=Branch1][O][Ring1][O][N][C][O][N][C][O][O],CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,UNFWWIHTNXNPBV-UHFFFAOYSA-N,132067192.0,"This molecule is a natural product found in Streptomyces, Streptomyces venezuelae, and other organisms with data available.",CHEMBL2009700,,
+[C][=N][C][=C][Branch1][=Branch2][N][Ring1][Branch1][C][O][C][C][O][N][C][=Branch1][=Branch1][=N][C][Ring1][N][=O][N],C1=NC2=C(N1COCCO)NC(=NC2=O)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MKUXAQIIEYXACX-UHFFFAOYSA-N,135398513.0,This molecule is a nucleoside analogue and antiviral agent used in therapy of herpes and varicella-zoster virus infections. This molecule has not been associated with clinically apparent liver injury.,CHEMBL184,,
+[C][=C][C][N].[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl].[C][=Branch1][C][=O][Branch1][C][O][O],C=CCN.C1C(O1)CCl.C(=O)(O)O,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,PADGNZFOVSZIKZ-UHFFFAOYSA-N,11593706.0,"cid is 11593706,compound_name is CID 11593706,cid_paras is 11593706,Molecular_Weight is 211.64,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 211.0611356,Monoisotopic_Mass is 211.0611356,Topological_Polar_Surface_Area is 96.1,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 81.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",,C=CCN.ClCC1CO1.O=C(O)O,
+[As],[As],0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RQNWIZPPADIBDY-UHFFFAOYSA-N,5359596.0,"This molecule is a naturally occurring element widely distributed in the earth's crust. In the environment, arsenic is combined with oxygen, chlorine, and sulfur to form inorganic arsenic compounds. This molecule in animals and plants combines with carbon and hydrogen to form organic arsenic compounds. Inorganic arsenic compounds are mainly used to preserve wood. Copper chromated arsenic (CCA) is used to make ""pressure-treated"" lumber. CCA is no longer used in the U.S. for residential uses; it is still used in industrial applications. Organic arsenic compounds are used as pesticides, primarily on cotton plants.",,[As],
+[C][O][C@@H1][C@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][Branch1][C@@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch2][Ring1][C][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O-1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O],CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)[O-])O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,0,1,0,0,1,1,0,WKPUACLQLIIVJJ-RHKLHVFKSA-M,,,,COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)[O-])C(OC)C(O)C2OS(=O)(=O)O)C([O-])C1NOS(=O)(=O)O,
+[C][C][C@@][C][=C][C][N][C@@H1][Ring1][=Branch1][C@][Branch1][Branch1][C][C][Ring1][Branch1][C@H1][Branch2][Ring1][=Branch1][C@][Branch1][#Branch2][C@@H1][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][N][Branch2][=Branch1][Ring1][C][=C][C][=Branch2][Branch1][O][=C][Branch1][Branch2][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C@][Branch2][Ring2][#Branch1][C][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][O][C][O][C][C],CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,NMDYYWFGPIMTKO-ZSRSGXGDSA-N,,,,CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,
+[C][C][O][C][=N][C][=C][C][=C][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][N][Ring1][=Branch1][C][=Branch1][C][=O][O],CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NC(=O)ON5)C(=O)O,0,0,0,0,1,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,0,KGSXMPPBFPAXLY-UHFFFAOYSA-N,135415867.0,"This molecule is an angiotensin II receptor blocker (ARB) used in the therapy of hypertension. It is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL57242,,29115.0
+[C][C][C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][N][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C],CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,1,0,1,0,1,1,HXHWSAZORRCQMX-UHFFFAOYSA-N,2082.0,"This molecule is an anthelmintic agent used predominantly in treatment of echinococcosis, a parasitic worm that causes cysts in liver and lung. This molecule therapy is commonly associated with mild and transient serum enzyme elevations and rarely can lead to clinically apparent acute liver injury., This molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles., This molecule is effective against many diseases. (From Martindale, The Extra Pharmacopoeia, 30th ed, p38), This molecule is an Anthelmintic. The mechanism of action of albendazole is as a Cytochrome P450 1A Inducer., This molecule is a broad-spectrum, synthetic benzimidazole-derivative anthelmintic. This molecule interferes with the reproduction and survival of helminths by inhibiting the formation of microtubules from tubulin. This leads to an impaired uptake of glucose, a depletion of glycogen stores, and results in the worm's death. This molecule is used in the treatment of dog and pork tapeworm-causing diseases, including hydatid disease and neurocysticercosis. This molecule may also be used to treat a variety of other roundworm infections. (NCI05), This molecule is an anti-parasitic prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of two types of parasitic infections: neurocysticercosis and hydatid disease., This molecule is only found in individuals that have used or taken this drug. It is a benzimidazole broad-spectrum anthelmintic structurally related to mebendazole that is effective against many diseases. (From Martindale, The Extra Pharmacopoeia, 30th ed, p38). This molecule causes degenerative alterations in the tegument and intestinal cells of the worm by binding to the colchicine-sensitive site of tubulin, thus inhibiting its polymerization or assembly into microtubules. The loss of the cytoplasmic microtubules leads to impaired uptake of glucose by the larval and adult stages of the susceptible parasites, and depletes their glycogen stores. Degenerative changes in the endoplasmic reticulum, the mitochondria of the germinal layer, and the subsequent release of lysosomes result in decreased production of adenosine triphosphate (ATP), which is the energy required for the survival of the helminth. Due to diminished energy production, the parasite is immobilized and eventually dies.",CHEMBL1483,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O],CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,NDAUXUAQIAJITI-UHFFFAOYSA-N,2083.0,"This molecule is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.",CHEMBL714,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][N][C][Branch2][Ring2][#Branch1][C][C][C][Ring1][Branch1][Branch2][Ring1][=C][C][C][Branch2][Ring1][Branch2][C][C][Ring1][=Branch1][C][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][Cl][O][C][C][O][C][=Branch1][C][=O][C][C],CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3C2C(CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,DJHCCTTVDRAMEH-UHFFFAOYSA-N,,,,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,
+[C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][N],C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN,0,1,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,1,1,1,0,1,0,1,0,1,1,OGSPWJRAVKPPFI-UHFFFAOYSA-N,2088.0,"These molecules is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).",CHEMBL870,,
+[C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=N][C][=C][C][=Branch1][P][=C][Branch1][N][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][#Branch2][N][O][C][O][C],CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC,1,0,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WNMJYKCGWZFFKR-UHFFFAOYSA-N,2092.0,This molecule is a nonselective alpha-1 adrenergic antagonist used in the therapy of benign prostatic hypertrophy. This molecule is associated with a low rate of transient serum aminotransferase elevations and with rare instances of clinically apparent acute liver injury.,CHEMBL709,,
+[C][=C][C][=Branch1][Branch2][=N][C][=N][C][Ring1][=Branch1][=O][N][N][Ring1][#Branch2],C1=C2C(=NC=NC2=O)NN1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,OFCNXPDARWKPPY-UHFFFAOYSA-N,135401907.0,"This molecule is an odorless tasteless white microcrystalline powder. (NTP, 1992)",CHEMBL1467,,
+[C][C][=C][Branch1][=Branch1][N][=C][N][Ring1][Branch1][C][N][C][C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C],CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,1,0,0,1,1,1,JSWZEAMFRNKZNL-UHFFFAOYSA-N,2099.0,"This molecule is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.",CHEMBL1110,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][C][O][C],CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,IDBPHNDTYPBSNI-UHFFFAOYSA-N,51263.0,"This molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.",CHEMBL634,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][Branch1][=N][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,VREFGVBLTWBCJP-UHFFFAOYSA-N,2118.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of anxiety. As with most benzodiazepines, alprazolam t has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from alprazolam has been reported but is very rare.",CHEMBL661,,
+[C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,0,1,0,0,1,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,1,0,1,1,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,2123.0,"This molecule is a colorless crystalline solid. Insoluble in water. (NTP, 1992)",CHEMBL1455,,
+[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#Branch1][N],C1C2CC3CC1CC(C2)(C3)N,0,1,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,DKNWSYNQZKUICI-UHFFFAOYSA-N,2130.0,This molecule is a primary amine that has both antiviral and dopaminergic activity and is used in the therapy of influenza A and management of Parkinson disease. This molecule has not been associated with clinically apparent liver injury.,CHEMBL660,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][C][Ring1][Branch1][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][O][C][O][C][Branch1][Branch1][O][Ring2][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1],CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,ILKJAFIWWBXGDU-UHFFFAOYSA-N,2133.0,This molecule is a corticosteroid hormone.,CHEMBL4518366,,
+[C][C@@][Branch2][Branch1][O][C@@H1][C][C@@H1][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][=Branch1][C][=O][C@][Ring1][O][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][S][=C][Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1][O][O-1][O][NH1+1][Branch1][C][C][C][O],C[C@@]1([C@@H]2C[C@@H]3[C@H](C(=O)C(=C(N)[O-])C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[NH+](C)C)O,1,1,0,0,1,1,1,0,1,1,0,0,0,0,0,1,1,1,0,0,0,1,0,0,1,1,0,JYHCQVWYCGHXGP-NZGYDGLNSA-M,,,,C[NH+](C)C1C(=O)C(=C(N)[O-])C(=O)C2(O)C(=O)C3=C([O-])c4c(O)cccc4C(C)(O)C3CC12,
+[C][N][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O],CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,KYYIDSXMWOZKMP-UHFFFAOYSA-N,125017.0,"This molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.",CHEMBL1118,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][I][N][C][=Branch1][C][=O][C][I],CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,0,0,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,YVPYQUNUQOZFHG-UHFFFAOYSA-N,2140.0,"This molecule is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.",CHEMBL1201220,,
+[C][Branch1][Ring1][C][N][C][N][C][C][S][P][=Branch1][C][=O][Branch1][C][O][O],C(CN)CNCCSP(=O)(O)O,0,1,0,0,1,0,1,0,1,0,0,1,1,0,1,0,1,0,0,1,0,1,0,0,1,1,1,JKOQGQFVAUAYPM-UHFFFAOYSA-N,2141.0,"This molecule is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It is functionally related to a cysteamine.",CHEMBL1006,,
+[C][C][Branch2][=Branch1][Branch2][C][Branch2][Ring2][=C][C][Branch2][Ring2][=Branch2][C][Branch1][S][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][N][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][O][N],C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N,0,1,0,1,1,1,1,0,0,0,0,0,0,0,1,1,1,0,0,1,0,1,0,1,0,1,1,LKCWBDHBTVXHDL-UHFFFAOYSA-N,,,,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,
+[C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,1,1,0,0,1,1,1,0,1,0,0,0,1,0,1,1,1,0,0,1,0,0,0,0,1,1,0,ROBVIMPUHSLWNV-UHFFFAOYSA-N,2145.0,"This molecule is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It is functionally related to a piperidine-2,6-dione.",CHEMBL488,,
+[C][=C][C][=Branch1][P][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N],C1=CC(=CC=C1C(=O)NCC(=O)O)N,0,0,0,0,0,1,1,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,HSMNQINEKMPTIC-UHFFFAOYSA-N,2148.0,This molecule is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.,CHEMBL463,,
+[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=N][Ring1][O],CN1C2=C(C(=O)N(C1=O)C)NC=N2,0,1,0,0,1,1,1,0,1,0,0,1,1,0,1,0,1,0,1,1,1,1,0,0,1,1,1,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[C][C][C][C][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][O][C][C][NH1+1][Branch1][Ring1][C][C][C][C][I],CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I,1,1,1,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,IYIKLHRQXLHMJQ-UHFFFAOYSA-O,,,,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1,
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C],CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,0,1,0,1,1,1,NTJOBXMMWNYJFB-UHFFFAOYSA-N,2159.0,"This molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide.",CHEMBL243712,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,1,1,1,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,1,1,1,1,KRMDCWKBEZIMAB-UHFFFAOYSA-N,2160.0,This molecule is a tricyclic antidepressant that is widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL629,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=N][C][=Branch1][P][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][O][N],CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,SGRYPYWGNKJSDL-UHFFFAOYSA-N,2161.0,"This molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.",CHEMBL1096,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][=Branch2][Ring1][=Branch1][=C][Branch1][=N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O][C][C][C][O][C][C][N],CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HTIQEAQVCYTUBX-UHFFFAOYSA-N,2162.0,This molecule is a second generation calcium channel blocker that is used in the therapy of hypertension and angina pectoris. Amlodipine has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL1491,,
+[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][=Branch1][=N][C][Ring1][#Branch1][=O][O-1][C][C][C][Branch1][C][C][C],CCC1(C(=O)NC(=NC1=O)[O-])CCC(C)C,1,0,0,0,1,0,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,VIROVYVQCGLCII-UHFFFAOYSA-M,,,,CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][N][C][C][Branch1][=Branch2][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][C],CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,MQHLMHIZUIDKOO-UHFFFAOYSA-N,,,,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1,
+[C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,1,1,0,1,1,0,1,1,0,1,0,1,1,0,1,1,1,0,0,1,1,1,0,1,1,1,1,QWGDMFLQWFTERH-UHFFFAOYSA-N,2170.0,This molecule is a tetracyclic antidepressant used for relief of symptoms of depression caused by either reactive or psychotic depression. This molecule has been associated with a low rate of minor serum aminotransferase elevations during treatment and to very rare instances of clinically apparent acute liver injury.,CHEMBL1113,,
+[C][C][Branch2][Ring2][N][C][Branch2][Ring2][Ring1][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][O][C],CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,LSQZJLSUYDQPKJ-UHFFFAOYSA-N,4663997.0,"cid is 4663997,compound_name is 6-[[2-Azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate,cid_paras is 4663997,Molecular_Weight is 365.4,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 365.10454189,Monoisotopic_Mass is 365.10454189,Topological_Polar_Surface_Area is 163,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 585,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,
+[C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][S][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O-1][C],CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,1,1,0,0,0,0,0,0,0,AVKUERGKIZMTKX-UHFFFAOYSA-M,,,,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N,1,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][O][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,0,1,1,1,XCPGHVQEEXUHNC-UHFFFAOYSA-N,2179.0,"This molecule is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether.",CHEMBL43,,
+[C][C][=C][Branch1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][N][C][=N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][Ring1][S],C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=O)CN31,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OTBXOEAOVRKTNQ-UHFFFAOYSA-N,135409400.0,"This molecule is an antithrombotic and platelet reducing agent that is used to treat the thrombocythemia associated with myeloproliferative diseases. This molecule has had limited clinical use, but has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury., This molecule is a platelet-reducing agent used to lower dangerously elevated platelet levels (i.e. to treat thrombocythemia) in patients with myeloproliferative neoplasms. It is an oral imidazoquinazoline that was first approved for use in the US in 1997. It appears to carry a better response rate than other thrombocythemia treatments (e.g. [busulfan], [hydroxyurea]) and may be better tolerated., This molecule is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug., This molecule is a Platelet-reducing Agent. The mechanism of action of anagrelide is as a Phosphodiesterase 3 Inhibitor. The physiologic effect of anagrelide is by means of Decreased Platelet Production., This molecule is a synthetic quinazoline derivative, This molecule reduces platelet production through a decrease in megakaryocyte maturation. This molecule inhibits cyclic AMP phosphodiesterase, as well as ADP- and collagen-induced platelet aggregation. At therapeutic doses, it does not influence white cell counts or coagulation parameters. This molecule is used for treatment of essential thrombocythemia to reduce elevated platelet counts and the risk of thrombosis. (NCI04)",CHEMBL760,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][#N],CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,0,0,1,1,1,YBBLVLTVTVSKRW-UHFFFAOYSA-N,2187.0,"This molecule is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury., This molecule is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile., This molecule is a non-steroidal aromatase inhibitor (AI), similar to [letrozole], used to decrease circulating estrogen levels in the treatment of postmenopausal women with estrogen-responsive breast cancer. This molecule is also related to [exemestane], a steroidal AI, but its non-steroidal nature provides stark advantages including a lack of steroid-associated adverse effects such as weight gain and acne. Aromatase inhibitors, including anastrozole, have become endocrine drugs of choice in the treatment of postmenopausal breast cancer due to a more favourable efficacy and adverse effect profile as compared to earlier estrogen receptor modulators such as [tamoxifen].  This molecule was first approved for use in the United States in 1995., This molecule is an Aromatase Inhibitor. The mechanism of action of anastrozole is as an Aromatase Inhibitor., This molecule is a nonsteroidal inhibitor of estrogen synthesis that resembles paclitaxel in chemical structure.  As a third-generation aromatase inhibitor, anastrozole selectively binds to and reversibly inhibits aromatase, a cytochrome P-450 enzyme complex found in many tissues including those of the premenopausal ovary, liver, and breast; aromatase catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis.  In estrogen-dependent breast cancers, ananstrozole may inhibit tumor growth. (NCI04), This molecule is a drug indicated in the treatment of breast cancer in post-menopausal women. It is used both in adjuvant therapy (i.e. following surgery) and in metastatic breast cancer. It decreases the amount of estrogens that the body makes. This molecule belongs in the class of drugs known as aromatase inhibitors. It inhibits the enzyme aromatase, which is responsible for converting androgens (produced by women in the adrenal glands) to estrogens.",CHEMBL1399,,
+[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O],CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O,0,1,0,0,0,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,VMWNQDUVQKEIOC-UHFFFAOYSA-N,2215.0,This molecule is an aporphine alkaloid.,CHEMBL70099,,38374.0
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][N][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][Cl],C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl,0,0,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,0,0,0,1,1,0,IEJXVRYNEISIKR-UHFFFAOYSA-N,2216.0,"This molecule is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).",CHEMBL647,,
+[C][C@@H1][Branch2][N][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N],C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)N,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,0,0,1,1,1,1,IDLFZVILOHSSID-OVLDLUHVSA-N,16132265.0,"This molecule is a polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. This molecule stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent. It is a polypeptide, a peptide hormone and a biomacromolecule.",,CSCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C)C(C)C,
+[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][O],C(CC(=O)O)CO,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SJZRECIVHVDYJC-UHFFFAOYSA-N,10413.0,"This molecule is a small, neuroactive molecule (gamma-hydroxybutyrate) that is used to treat catalepsy and daytime sleepiness in patients with narcolepsy. This molecule has been reported to cause serum enzyme elevations during therapy, but has not been implicated in instances of clinically apparent acute liver injury.",CHEMBL1342,,
+[C][C][C][C][N][Branch1][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring2][C][Ring1][=Branch1][C],CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,KXNPVXPOPUZYGB-UHFFFAOYSA-N,2232.0,This molecule is a dipeptide.,,CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1,
+[C][C@H1][Branch3][Ring1][O][=Branch1][C@@H1][Branch3][Ring1][#Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][O],C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CN=CN7)N)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,MASNOZXLGMXCHN-ZLPAWPGGSA-N,16132283.0,"This molecule is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.",,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)OC1=CC=CC=C1C(=O)O,1,1,0,0,1,1,1,1,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,2244.0,"This molecule appears as odorless white crystals or crystalline powder with a slightly bitter taste. (NTP, 1992)",CHEMBL25,,
+[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][O],CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,1,METKIMKYRPQLGS-UHFFFAOYSA-N,2249.0,"This molecule is a cardioselective beta-blocker that is widely used in the treatment of hypertension and angina pectoris. This molecule has been linked to rare cases of drug induced liver injury, some of which have been fatal.",CHEMBL24,,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][C][Branch1][N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XUKUURHRXDUEBC-UHFFFAOYSA-N,2250.0,This molecule is a member of pyrroles.,,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,
+[C][N][C][=N][C][=Branch2][Ring1][C][=C][Ring1][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=N][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],1,0,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,0,0,0,0,1,1,0,LMEKQMALGUDUQG-UHFFFAOYSA-N,2265.0,This molecule appears as pale yellow crystals or yellowish powder. Decomposes at 243-244 °C. Used for the treatment of rheumatoid arthritis. A known carcinogen.,CHEMBL1542,,
+[C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][O],C(CCCC(=O)O)CCCC(=O)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,BDJRBEYXGGNYIS-UHFFFAOYSA-N,2266.0,"This molecule is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of an azelaate(2-) and an azelaate.",CHEMBL1238,,
+[C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,0,1,1,1,1,MBUVEWMHONZEQD-UHFFFAOYSA-N,2267.0,"This molecule is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.",CHEMBL639,,
+[C][C][C][C][Branch2][Branch2][C][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][Branch2][N][Branch2][#Branch1][Ring1][C][C][Branch2][=Branch1][=N][C][C][Branch2][=Branch1][Ring2][C][Branch2][Ring2][#Branch2][C][Branch2][Ring2][Branch1][C][Branch1][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C][C][Branch1][P][C][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][C][O][Branch1][C][C][O],CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,MQTOSJVFKKJCRP-UHFFFAOYSA-N,53477736.0,This molecule is an aminoglycoside.,,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,
+[C][C][C][C][C][Branch2][Ring2][C][C@][Branch2][Ring1][=N][C][C][C@H1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][Branch1][C][F][F],CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,WGFOBBZOWHGYQH-MXHNKVEKSA-N,157920.0,This molecule is an activator of chloride channels (ClC-2) in the intestine and is used for treatment of chronic constipation and irritable bowel syndrome. This molecule has not been linked to serum enzyme elevations during treatment or to episodes of clinically apparent liver injury.,CHEMBL1201134,,
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][N].[Cl],COC(=O)CCC(=O)CN.Cl,0,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,UJYSYPVQHFNBML-UHFFFAOYSA-N,,,CHEMBL1201093,,
+[C][C][C][Branch1][S][C][=Branch1][C][=O][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=Branch1][#C][=N][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N],CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N,1,0,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,WZPBZJONDBGPKJ-UHFFFAOYSA-N,2274.0,"This molecule is a parenterally administered, synthetic monobactam antibiotic that is specifically active against aerobic gram-negative bacilli is resistant to many beta-lactamases. This molecule therapy is often accompanied by mild, asymptomatic elevations in serum aminotransferase levels, but it has not been reported to cause clinically apparent liver injury.",,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,
+[C][Branch2][Ring2][=N][C@@H1][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][O][O][O][O][O].[O-2].[O-2].[O-2].[Fe+3].[Fe+3],C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3],0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,1,MSBRDSHNKSLACK-SWKHMZSWSA-N,6850789.0,"cid is 6850789,compound_name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;iron(3+);oxygen(2-),cid_paras is 6850789,Molecular_Weight is 501.98,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 5,Exact_Mass is 501.970826,Monoisotopic_Mass is 501.970826,Topological_Polar_Surface_Area is 193,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 395,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 6,Compound_Is_Canonicalized is Yes",,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O.[Fe+3].[Fe+3].[O-2].[O-2].[O-2],
+[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1].[C][C][=Branch1][C][=O][O],CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@@H]6CCC(=O)N6.CC(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,LCRCDJRENPEPSZ-FHKLCDMWSA-N,6850791.0,"cid is 6850791,compound_name is acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide,cid_paras is 6850791,Molecular_Weight is 1269.4,Hydrogen_Bond_Donor_Count is 15,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 32,Exact_Mass is 1268.66659154,Monoisotopic_Mass is 1268.66659154,Topological_Polar_Surface_Area is 465,""Unit"":""Ų"",Heavy_Atom_Count is 91,Formal_Charge is 0,Complexity is 2520,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CC(=O)O.CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1,
+[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][Branch1][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,1,1,1,1,1,1,1,0,0,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,HHXHVIJIIXKSOE-QILQGKCVSA-N,25077993.0,"This molecule is a gonadotropin releasing hormone (GnRH) agonist that is a potent inhibitor of production of testosterone (in men) and estrogen (in women) and is used predominantly to treat advanced prostate cancer. This molecule is associated with a low rate of transient serum enzyme elevations during therapy, but has not been linked convincingly to cases of clinically apparent acute liver injury.",CHEMBL1201255,,
+[C][=C][C][=Branch1][P][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][Cl],C1=CC(=CC=C1C(CC(=O)O)CN)Cl,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,KPYSYYIEGFHWSV-UHFFFAOYSA-N,2284.0,"This molecule appears as odorless or practically odorless white to off-white crystalline powder. (NTP, 1992)",CHEMBL701,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][#C][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,1,0,QEEJLLNYQOBRRM-KSHGRFHLSA-N,16132344.0,"This molecule is a synthetic form of the peptide human corticotropin-releasing hormone (hCRH), a potent stimulator of adrenocorticotropic hormone (ACTH) release from the anterior pituitary. Endogenous forms hCRH are involved in the stress response and its main function is stimulation of the pituitary to release ACTH.   It is used as a diagnostic agent to evaluate the status of the pituitary-adrenal axis in the differentiation of a pituitary source from an ectopic source of excessive ACTH secretion. It provides a differential diagnosis for Cushing's disease (a pituitary source of ACTH excess) or of ectopic ACTH syndrome (an ectopic source of ACTH excess). If corticorelin injection results in an increase of plasma ACTH and cortisol, the patient is diagnosed with Cushing's disease. However, if corticorelin injection does not result in an increase of plasma ACTH and cortisol, the patient is diagnosed with ectopic ACTH syndrome.",CHEMBL1077301,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][=N][C][Branch2][Ring2][Branch2][C][C][C][Ring1][Branch1][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][Cl][O][C][C][O][C][=Branch1][C][=O][C][C],CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC,0,0,0,1,1,1,1,0,1,1,0,1,1,0,0,0,1,0,1,1,0,0,0,0,0,1,0,KUVIULQEHSCUHY-UHFFFAOYSA-N,,,CHEMBL1319520,,240242.0
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][P][C][Ring1][O][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][Ring1][#C][Branch1][=C][C][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][Cl][C],CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C,0,0,0,1,1,1,1,0,1,1,0,1,1,0,0,0,1,0,1,1,1,0,0,0,0,1,0,NBMKJKDGKREAPL-UHFFFAOYSA-N,2308.0,"This molecule is a synthetic glucocorticoid with anti-inflammatory and immunomodulating properties.  After cell surface receptor attachment and cell entry, beclomethasone enters the nucleus where it binds to and activates specific nuclear receptors, resulting in an altered gene expression and inhibition of proinflammatory cytokine production.",,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XPCFTKFZXHTYIP-UHFFFAOYSA-N,2311.0,This molecule is an alpha-amino acid ester.,CHEMBL1604571,,313011.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2],C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,1,HDWIHXWEUNVBIY-UHFFFAOYSA-N,2315.0,"This molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.",CHEMBL1684,,
+[C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][=Branch2][#Branch1][C@H1][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][Branch2][#Branch1][C@H1][Branch2][Branch2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][O][C][O][O][O],CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O,1,1,0,0,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,PIEUQSKUWLMALL-YABMTYFHSA-N,477468.0,"This molecule is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.",CHEMBL457547,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CCOC(=O)C1=CC=C(C=C1)N,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,0,1,0,0,BLFLLBZGZJTVJG-UHFFFAOYSA-N,2337.0,"This molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.",CHEMBL278172,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,1,0,YXKTVDFXDRQTKV-UHFFFAOYSA-N,5311017.0,"These molecules is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tertiary amine and a member of amphetamines.",,CC(Cc1ccccc1)N(C)Cc1ccccc1,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,0,1,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,1,GIJXKZJWITVLHI-UHFFFAOYSA-N,2344.0,This molecule is a diarylmethane.,CHEMBL116590,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,SESFRYSPDFLNCH-UHFFFAOYSA-N,2345.0,"This molecule is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It is functionally related to a benzoic acid.",CHEMBL1239,,
+[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,1,1,0,0,0,0,1,0,0,ISGUIIHZEJGUGQ-UHFFFAOYSA-N,5327147.0,This molecule is a hydroxypolyether. It is functionally related to a heptacosaethylene glycol.,,COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,
+[C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][=N][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,JGSARLDLIJGVTE-UHFFFAOYSA-N,2349.0,This molecule is a natural product found in Penicillium chrysogenum with data available.,CHEMBL300052,,
+[C][C][N][Branch2][Ring1][=N][C][C][C][Ring1][=Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O],C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,YWGDOWXRIALTES-UHFFFAOYSA-N,2350.0,"This molecule is a non-sedating, selective antagonist of the histamine 1 (H1) receptor. This molecule was approved in Japan for use in the treatment of allergic rhinitis and uriticaria/puritus in July 2000 and January 2002, respectively, and is marketed by Tanabe Seiyaku Co., Ltd. under the brand name Talion. It is available in oral and opthalmic dosage forms in Japan. The opthalmic solution is FDA approved since Sept 8, 2009 and is under the brand name Bepreve.",CHEMBL4877190,,
+[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,0,1,0,1,1,1,1,0,0,1,0,1,0,1,1,0,1,0,1,1,1,0,0,1,1,1,0,UIEATEWHFDRYRU-UHFFFAOYSA-N,2351.0,"These molecules is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.",CHEMBL1008,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[I-1],CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-],0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,OVXQHPWHMXOFRD-UHFFFAOYSA-M,10547.0,"This molecule is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate.",CHEMBL1200367,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][#C][C][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][O],C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O,0,1,0,1,1,1,1,0,0,1,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,PBAPPPCECJKMCM-IBGZPJMESA-N,9865528.0,This molecule is a beta-3 adrenergic agonist that is used for treatment of overactive bladder syndrome. This molecule has not been implicated in causing liver enzyme elevations or clinically apparent acute liver injury.,CHEMBL2095212,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][N].[Cl],CCCCCCOC(=O)CCC(=O)CN.Cl,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,LZYXPFZBAZTOCH-UHFFFAOYSA-N,6433082.0,"This molecule is the hydrochloride salt form of hexaminolevulinate, a hexyl ester of the heme precursor 5-aminolevulinic acid (ALA) with potential photosensitizing activity. Hexaminolevulinate serves as a precursor of photoactive porphyrins (PAPs), particularly protoporphyrin IX (PpIX), which selectively accumulate in rapidly proliferating cells, such as those seen in tumor tissue. When exposed to blue light, PAPs are activated and emit red light thereby allowing tumor imaging.",CHEMBL1201785,,
+[C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][C][C][C][Ring1][Branch1][=O],CCC(C(=O)N)N1CCCC1=O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,0,1,1,1,1,1,1,1,1,1,0,1,1,HPHUVLMMVZITSG-UHFFFAOYSA-N,59708.0,This molecule is under investigation in clinical trial NCT01137110 (Comparison of Short Duration Levetiracetam to Extended Course for Seizure Prophylaxis After Subarachnoid Hemorrhage (SAH)).,CHEMBL1400561,,
+[C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CNCCC1=CC=CC=N1,0,0,0,0,0,0,1,0,1,0,0,1,0,1,1,0,1,0,0,1,1,0,0,0,1,1,1,UUQMNUMQCIQDMZ-UHFFFAOYSA-N,2366.0,"This molecule is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.",CHEMBL24441,,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring2][#Branch2][C][Ring1][O][Branch2][Ring2][Ring1][C][Branch2][Ring1][=C][C][C][Ring1][#C][Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][O][F][C],CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,VQODGRNSFPNSQE-UHFFFAOYSA-N,,,CHEMBL2008531,,
+[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C][C][C][C][Ring1][Ring1][O],CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O,0,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,NWIUTZDMDHAVTP-UHFFFAOYSA-N,2369.0,This molecule is a cardioselective beta-blocker used in the treatment of hypertension. This molecule has not been linked to instances of clinically apparent drug induced liver injury.,CHEMBL423,,
+[C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N],CC(C[N+](C)(C)C)OC(=O)N,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,NZUPCNDJBJXXRF-UHFFFAOYSA-O,2370.0,"This molecule is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.",CHEMBL1482,,
+[C][C][C][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][N][Branch1][C][C][C],CCC(C1=CC(=CC=C1)O)C(C)CN(C)C,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,KWTWDQCKEHXFFR-UHFFFAOYSA-N,6433091.0,"cid is 6433091,compound_name is 3-(1-(Dimethylamino)-2-methylpentan-3-yl)phenol,cid_paras is 6433091,Molecular_Weight is 221.34,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 221.177964357,Monoisotopic_Mass is 221.177964357,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 193,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(c1cccc(O)c1)C(C)CN(C)C,
+[C][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][Branch1][C][F][F][O],CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,LKJPYSCBVHEWIU-UHFFFAOYSA-N,2375.0,"This molecule is a second generation, oral nonsteroidal antiandrogen similar in structure to flutamide that has been used widely in the therapy of prostate cancer. This molecule is associated with a low rate of serum enzyme elevations during therapy and has been linked to rare instances of liver injury.",CHEMBL409,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][/C][C][C][Branch2][Ring1][=N][C][C][Branch2][Ring1][#Branch1][C][Ring1][Branch1][/C][=C][/C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][C][F][F][O][O],CC(C)OC(=O)CCC/C=C/CC1C(CC(C1/C=C/C(COC2=CC=CC=C2)(F)F)O)O,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,WSNODXPBBALQOF-ZHDUIJGQSA-N,6433101.0,"cid is 6433101,compound_name is propan-2-yl (E)-7-[2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate,cid_paras is 6433101,Molecular_Weight is 452.5,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 452.23743050,Monoisotopic_Mass is 452.23743050,Topological_Polar_Surface_Area is 76,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 614,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][C][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N].[C][C@H1][Branch3][Ring1][#Branch2][#C][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CN.C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC8=CC=CC=C8)N)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,WNRQPCUGRUFHED-DETKDSODSA-N,16132438.0,"This molecule is a rapid-acting form of insulin used for the treatment of hyperglycemia caused by Type 1 and Type 2 Diabetes. Insulin is prescribed for the management of diabetes mellitus to mimic the activity of endogenously produced human insulin, a peptide hormone produced by beta cells of the pancreas that promotes glucose metabolism. Insulin is released from the pancreas following a meal to promote the uptake of glucose from the blood into internal organs and tissues such as the liver, fat cells, and skeletal muscle. Absorption of glucose into cells allows for its transformation into glycogen or fat for storage. Insulin also inhibits hepatic glucose production, enhances protein synthesis, and inhibits lipolysis and proteolysis among many other functions.  Insulin is an important treatment in the management of Type 1 Diabetes (T1D) which is caused by an autoimmune reaction that destroys the beta cells of the pancreas, resulting in the body not being able to produce the insulin needed to manage circulating blood sugar levels. As a result, people with T1D rely primarily on exogenous forms of insulin, such as insulin lispro, to lower glucose levels in the blood. Insulin is also used in the treatment of Type 2 Diabetes (T2D), another form of diabetes mellitus that is a slowly progressing metabolic disorder caused by a combination of genetic and lifestyle factors that promote chronically elevated blood sugar levels. Without treatment or improvement in non-pharmacological measures such as diet and exercise to lower blood glucose, high blood sugar eventually cause cellular resistance to endogenous insulin, and in the long term, damage to pancreatic islet cells. Insulin is typically prescribed later in the course of T2D, after several oral medications such as [DB00331], [DB01120], or [DB01261] have been tried, and when sufficient damage has been caused to pancreatic cells that the body is no longer able to produce insulin on its own.   Marketed as the brand name product Humalog, insulin lispro begins to exert its effects within 15 minutes of subcutaneous administration, while peak levels occur 30 to 90 minutes after administration. Due to its duration of action of around 5 hours, Humalog is considered ""bolus insulin"" as it provides high levels of insulin in a short period of time to mimic the release of endogenous insulin from the pancreas after meals. Bolus insulin is often combined with once daily, long-acting ""basal insulin"" such as [DB01307], [DB09564], or [DB00047] to provide low concentrations of background insulin that can keep blood sugar stable between meals or overnight. Use of basal and bolus insulin together is intended to mimic the pancreas' production of endogenous insulin, with a goal of avoiding any periods of hypoglycemia.  This molecule is produced by recombinant DNA technology utilizing a non-pathogenic laboratory strain of Escherichia coli and was the first commercially available insulin analog. Formerly called LYSPRO from the chemical nomenclature [LYS(B28), PRO(B29)], insulin lispro differs from human insulin in that the amino acid proline at position B28 is replaced by lysine and the lysine in position B29 is replaced by proline. These biochemical changes result in a reduced tendency for self-association resulting in dissolution to a dimer and then to a monomer that is absorbed more rapidly after subcutaneous injection compared to endogenous human insulin.   Without an adequate supply of insulin to promote absorption of glucose from the bloodstream, blood sugar levels can climb to dangerously high levels and can result in symptoms such as fatigue, headache, blurred vision, and increased thirst. If left untreated, the body starts to break down fat, instead of glucose, for energy which results in a build-up of ketone acids in the blood and a syndrome called ketoacidosis, which is a life-threatening medical emergency. In the long term, elevated blood sugar levels increase the risk of heart attack, stroke, and diabetic neuropathy.",,CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O)C(C)O)C(C)C.CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O)C(C)CC)C(C)O)C(C)C,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][P][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3,0,1,0,0,0,1,1,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,KHOITXIGCFIULA-UHFFFAOYSA-N,2391.0,"This molecule is commonly used, over-the-counter laxative used to treat constipation or bowel irregularity. This molecule has not been associated with serum enzyme elevations during therapy or with clinically apparent liver injury with jaundice.",CHEMBL942,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][=C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N,1,1,0,0,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,OTQCKZUSUGYWBD-BRHMIFOHSA-N,,,,CCC(C)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CS)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC)C(C)O)C(C)O)C(C)C,
+[C][C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][C][Branch1][Branch2][C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=C][Branch1][Branch1][C][=C][Ring1][O][O][O][C][C],CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,1,1,0,1,1,0,0,0,1,1,1,0,QZZUEBNBZAPZLX-UHFFFAOYSA-N,6433117.0,"cid is 6433117,compound_name is (R)-5-(2-(5,6-diethyl-2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one,cid_paras is 6433117,Molecular_Weight is 392.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 392.20999276,Monoisotopic_Mass is 392.20999276,Topological_Polar_Surface_Area is 81.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 589,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][#Branch2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N],CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,NRKVKVQDUCJPIZ-MKAGXXMWSA-N,16132446.0,"This molecule is the acetate salt form of pramlintide, a peptide analogue of human amylin with 3 proline substitutions at position 25, 28 and 29, with antihyperglycemic activity. By mimicking amylin, pramlintide slows gastric emptying, inhibits digestive secretions (gastric acid, pancreatic enzymes, and bile), reduces glucagon secretion, and increases satiety; all of these actions are mediated mostly by glucose-sensitive areas in the brain stem. The overall result is a decrease in blood glucose levels. The use of pramlintide may cause an increased risk of insulin-induced hypoglycemia.",,CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(C)NC(=O)C(CS)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O)C(C)C)C(C)O,
+[C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][Cl],C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl,1,0,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,KGFYHTZWPPHNLQ-UHFFFAOYSA-N,6433119.0,"cid is 6433119,compound_name is 5-chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide,cid_paras is 6433119,Molecular_Weight is 435.9,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 435.0655696,Monoisotopic_Mass is 435.0655696,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 645,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183768,,
+[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][C][O][C][Branch1][C][C][C][O],CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,VHYCDWMUTMEGQY-UHFFFAOYSA-N,2405.0,This molecule is a cardioselective beta-blocker used in the treatment of hypertension. This molecule has not been linked to instances of clinically apparent drug induced liver injury.,CHEMBL645,,
+[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][O],CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O,0,1,0,1,1,0,1,1,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,AQNDDEOPVVGCPG-UHFFFAOYSA-N,59768.0,This molecule is a cardioselective beta-blocker used in parenteral forms in the treatment of arrhythmias and severe hypertension. This molecule has not been linked to instances of clinically apparent drug induced liver injury.,CHEMBL768,,
+[C][C][Branch2][Ring1][Ring2][C][Branch1][S][C][Branch1][N][C][Branch1][#Branch1][N][Ring1][=Branch1][C][C][O][C][O][O][O][O],C1C(C(C(C(N1CCO)CO)O)O)O,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,IBAQFPQHRJAVAV-UHFFFAOYSA-N,,,CHEMBL1527329,,293545.0
+[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],CC[N+](C)(C)CC1=CC=CC=C1Br,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,0,AAQOQKQBGPPFNS-UHFFFAOYSA-N,2431.0,"This molecule is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.",CHEMBL1199080,,
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][N][C][=C][Branch1][=N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Br],C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,1,1,1,1,0,0,0,1,1,1,XYLJNLCSTIOKRM-UHFFFAOYSA-N,2435.0,"This molecule is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.",CHEMBL844,,
+[C][C@H1][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C][C@][Branch1][P][C@H1][Ring1][=Branch1][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][C][O][C][C@@][Branch1][=C][C][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C],C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,FRQMUZJSZHZSGN-HBNHAYAOSA-N,10631.0,"This molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.",CHEMBL1390,,118731.0
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][C][=Branch1][Ring2][=N][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1],C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,VMIYHDSEFNYJSL-UHFFFAOYSA-N,2441.0,"This molecule is an organic molecular entity., This molecule is used in the treatment of anxiety disorders. It is a Schedule IV drug in the U.S. and Canada and under the Convention on Psychotropic Substances. It is a intermediate-acting benzodiazepine., This molecule is only found in individuals that have used or taken this drug. It is one of the benzodiazepines that is used in the treatment of anxiety disorders. [PubChem] It is a Schedule IV drug in the U.S. and Canada and under the Convention on Psychotropic Substances.This molecule binds to the GABA receptor GABA<sub>A</sub>, causing a conformational change and increasing inhibitory effects of GABA. Other neurotransmitters are not influenced.",CHEMBL277062,,
+[C][N][Branch1][P][C][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][Br][Br][C][C][C][C][C][C][Ring1][=Branch1],CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,OJGDCBLYJGHCIH-UHFFFAOYSA-N,2442.0,"This molecule is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).",CHEMBL253376,,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch2][Branch1][N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][=Branch1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][N][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][Br][C][O],CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,0,1,0,1,1,1,1,0,0,0,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OZVBMTJYIDMWIL-UHFFFAOYSA-N,2443.0,This molecule is a peptide ergot alkaloid.,CHEMBL5306699,,
+[C][C][Branch2][=Branch1][Ring2][C@@H1][C@H1][Ring1][Ring1][C@H1][Branch2][Ring2][Ring2][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C],CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,LHHCSNFAOIFYRV-DOVBMPENSA-N,10324367.0,"This molecule is an oral, direct acting hepatitis C virus (HCV) protease inhibitor that was used in combination with peginterferon and ribavirin in the treatment of chronic hepatitis C, genotype 1. Initially approved for use in 2012, it was withdrawn in 2015 because of the availability of more effective and better tolerated all oral regimens of direct acting antiviral agents. This molecule was not linked to instances of acute liver injury during therapy but, when combined with peginterferon and ribavirin, was associated with cases of hepatic decompensation in patients with preexisting cirrhosis.",CHEMBL218394,,
+[C][C@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][C@@H1][C@@H1][Branch2][=Branch1][Branch1][C@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@][Branch2][Ring2][#Branch2][C][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C],C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CNC(=O)OCCOC)O)C(=O)O)O)O)NC(=O)C,0,1,0,0,1,1,0,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,1,1,GAQMWPRWVIGRRV-IVDGIBIRSA-N,70683024.0,"This molecule is a PEGylated form of the recombinant human granulocyte colony-stimulating factor (G-CSF) analogue, [filgrastim]. The drug is approved for use to decrease the incidence of infection, as manifested by febrile neutropenia, in susceptible patients with with non-myeloid cancer receiving myelosuppressive anti-cancer treatment. Although the risk of developing febrile neutropenia is less than 20% in many readily used chemotherapy regimens, infections pose risks of hospitalization and mortalities. Due to the relatively short circulating half-life of filgrastim, a 20 kDa PEG moiety was covalently conjugated to the N-terminus of filgrastim (at the methionine residue) to develop longer-acting pegfilgrastim. Due to a longer half-life and slower elimination rate than filgrastim, pegfilgrastim requires less frequent dosing than filgrastim; however, pegfilgrastim has a comparable pharmacological activity to filgrastim and binds to the G-CSF receptor to stimulate the proliferation, differentiation, and activation of neutrophils.  First developed by Amgen, pegfilgrastim was initially approved by the FDA in 2002 and marketed as Neulasta. It is typically administered via a subcutaneous injection. There are several pegfilgrastim biosimilars (Fulphila, Pelgraz or Lapelga, Pelmeg, Udenyca, Ziextenzo, Grasustek, Fylnetra, Stimufend) by Health Canada, European Union (EU), and FDA that are approved to reduce infection risk. These biosimilars are highly similar to the reference product, Neulasta, in terms of pharmacological and pharmacokinetic profile and conditions of use.",,COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(=O)O)C(NC(C)=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO,
+[C][C][C][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][S][C][Ring1][O][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][O][C],CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,VOVIALXJUBGFJZ-UHFFFAOYSA-N,2462.0,This molecule is a 21-hydroxy steroid.,CHEMBL3188153,,
+[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=Branch1][Ring2][=N][Ring1][O][Cl].[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,0,NFLLKCVHYJRNRH-UHFFFAOYSA-N,10660.0,"This molecule is a crystalline white powder. (NTP, 1992)",CHEMBL1200406,,
+[C][C][C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,1,MAEIEVLCKWDQJH-UHFFFAOYSA-N,2471.0,"These molecules is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. These molecules is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.",CHEMBL1072,,
+[C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C],CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,LEBVLXFERQHONN-UHFFFAOYSA-N,2474.0,"This molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium.",CHEMBL1098,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch2][Branch1][Ring2][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring2][#Branch1][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][#Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][#C][C][C][C][C][Ring1][Ring1][O][C][O],CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,RMRJXGBAOAMLHD-UHFFFAOYSA-N,,,CHEMBL3580442,,
+[C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,QWCRAEMEVRGPNT-UHFFFAOYSA-N,2477.0,"This molecule is a psychoactive drug used for management of general anxiety disorders and alleviation of the symptoms of anxiety. Despite wide scale use, it is an infrequent cause of serum enzyme elevations and has not been linked to instances of clinically apparent liver injury with jaundice.",CHEMBL49,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C],CS(=O)(=O)OCCCCOS(=O)(=O)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,COVZYZSDYWQREU-UHFFFAOYSA-N,2478.0,"This molecule appears as white crystals or powder. (NTP, 1992)",CHEMBL820,,
+[C][C][C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C],CCC(C)C1(C(=O)NC(=O)NC1=O)CC,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,0,ZRIHAIZYIMGOAB-UHFFFAOYSA-N,2479.0,This molecule is a member of barbiturates.,CHEMBL449,,
+[C][C][C][C][N][C][C@@H1][Branch1][=C][C@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@H1][Ring1][=Branch1][C][O][O][O][O],CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,0,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,0,1,0,0,1,0,0,1,0,1,1,UQRORFVVSGFNRO-UTINFBMNSA-N,51634.0,"This molecule is an oral inhibitor of glucosylceramide synthase which is used in the therapy of type 1 Gaucher disease. Clinical experience with miglustat is limited, but it has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.",CHEMBL1029,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,ABJKWBDEJIDSJZ-UHFFFAOYSA-N,2484.0,"These molecules is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a tertiary amine and a member of naphthalenes.",CHEMBL990,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C@H1][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,1,0,0,1,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,1,0,1,1,1,0,DCCSDBARQIPTGU-HSZRJFAPSA-N,6918558.0,This molecule is a diarylmethane.,CHEMBL1201764,,
+[C][C][C][C][Branch2][Ring2][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch2][C][C][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][S][O][O],C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O,0,1,0,1,1,1,1,1,0,0,0,1,0,1,1,0,1,0,1,1,1,0,0,1,1,1,1,IFKLAQQSCNILHL-UHFFFAOYSA-N,5361092.0,This molecule is a synthetic opioid which is used as a nasal spray for treatment of migraine headaches and parenterally as a narcotic analgesic for moderate-to-severe pain or as an adjunct to general anesthesia. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,,Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3,
+[C][=C][C][=Branch2][Ring2][#C][=C][C][=C][Ring1][=Branch1][N][C][=Branch2][Ring2][Ring2][=N][C][=Branch2][Ring1][=C][=N][C][C][C][C][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][N][Cl].[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O].[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O],C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,1,0,1,0,1,1,YZIYKJHYYHPJIB-UUPCJSQJSA-N,9552081.0,This molecule is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It is functionally related to a chlorhexidine.,CHEMBL4297088,,
+[C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][P][C][C][=C][N][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][S][C][C][=C],CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,0,1,1,1,1,1,0,0,1,1,1,1,KORNTPPJEAJQIU-UHFFFAOYSA-N,2512.0,This molecule is an ergoline alkaloid.,CHEMBL1898147,,
+[C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],CC(C[N+](C)(C)C)OC(=O)C,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,0,1,1,0,1,0,0,1,0,1,1,1,NZWOPGCLSHLLPA-UHFFFAOYSA-N,1993.0,"This molecule is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an acetate ester.",CHEMBL978,,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C][C],CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0,1,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][C][C][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C],CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,1,0,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,1,0,1,1,1,1,SGTNSNPWRIOYBX-UHFFFAOYSA-N,2520.0,"This molecule is a first generation calcium channel blocker used for treatment of hypertension, angina pectoris and superventricular tachyarrhythmias. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.",CHEMBL6966,,
+[C][C][Branch1][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][C][Branch1][#Branch2][C][C][Branch1][Branch1][C][Ring1][=Branch1][=C][O][O][C],CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,LWQQLNNNIPYSNX-UHFFFAOYSA-N,,,,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,
+[C][C][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][C][Branch1][#Branch2][C][C][Branch1][Branch1][C][Ring1][=Branch1][=C][O][O][C],CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,0,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,GMRQFYUYWCNGIN-UHFFFAOYSA-N,,,,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,
+[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,ADEBPBSSDYVVLD-UHFFFAOYSA-N,3152.0,This molecule is an oral acetylcholinesterase inhibitor used for therapy of Alzheimer disease. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has only rarely been implicated as a cause of clinically apparent liver injury.,CHEMBL502,,
+[C][C][O][C][=N][C][=C][C][=C][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1],CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GHOSNRCGJFBJIB-UHFFFAOYSA-N,2540.0,This molecule is a member of biphenyls.,CHEMBL1014,,
+[C][C][O][C][=N][C][=C][C][=C][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O],CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,HTQMVQVXFRQIKW-UHFFFAOYSA-N,2541.0,This molecule is an angiotensin II receptor blocker used widely in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1016,,
+[C][C][N][=C][Branch2][=Branch1][O][N][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][C][C][N][N][C][O][N][N],C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N,1,1,0,0,1,0,0,0,1,0,0,1,0,0,0,1,1,0,1,0,0,1,0,1,0,0,1,JNIIDKODPGHQSS-UHFFFAOYSA-N,,,CHEMBL3187605,,
+[C][C][Branch1][C][C][C][=C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C],CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,0,0,0,1,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,1,YKPUWZUDDOIDPM-UHFFFAOYSA-N,2548.0,"This molecule is a natural product found in Capsicum pubescens, Capsicum, and Capsicum annuum with data available.",CHEMBL3187928,,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],CC(CS)C(=O)N1CCCC1C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,1,0,1,1,1,FAKRSMQSSFJEIM-UHFFFAOYSA-N,44093.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL27686,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][N],C[N+](C)(C)CCOC(=O)N,0,0,0,1,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,VPJXQGSRWJZDOB-UHFFFAOYSA-O,2551.0,"This molecule is a muscarinic agonist discovered in 1932. Carbamoylcholine was initially used as a treatment for migraines, induction of diuresis, and other parasympathetic effects.  Carbamoylcholine was granted FDA approval on 28 September 1972.",CHEMBL965,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][N],C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,FFGPTBGBLSHEPO-UHFFFAOYSA-N,2554.0,This molecule is an aromatic anticonvulsant that is widely used in therapy of epilepsy and trigeminal neuralgia and is a well established cause of clinically apparent liver injury which can be severe and even fatal.,CHEMBL108,,
+[C][C][Branch2][Ring2][=N][C][Branch2][Ring2][Ring2][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C],CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C,0,1,0,1,1,0,1,0,1,1,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,1,0,FPPNZSSZRUTDAP-UHFFFAOYSA-L,21680713.0,This molecule is a penicillinate anion. It is a conjugate base of a carbenicillin.,,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][C][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N],CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,TZFNLOMSOLWIDK-UHFFFAOYSA-N,2563.0,This molecule is a monocarboxylic acid and a member of benzenes.,CHEMBL1179357,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2,0,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OJFSXZCBGQGRNV-UHFFFAOYSA-N,2564.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL864,,
+[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CCCC(C)(COC(=O)N)COC(=O)NC(C)C,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,1,1,1,1,OFZCIYFFPZCNJE-UHFFFAOYSA-N,2576.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1233,,
+[C][C][=C][N][=C][Branch1][=Branch1][C][=N+1][Ring1][=Branch1][O-1][C][=Branch1][C][=O][O],CC1=CN=C(C=[N+]1[O-])C(=O)O,0,0,0,0,0,1,1,0,1,0,0,1,0,1,1,0,1,0,0,1,0,0,0,0,0,1,0,DJQOOSBJCLSSEY-UHFFFAOYSA-N,5310993.0,This molecule is a pyrazinecarboxylic acid.,CHEMBL345714,,
+[C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O],C(CCl)NC(=O)N(CCCl)N=O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,DLGOEMSEDOSKAD-UHFFFAOYSA-N,2578.0,"This molecule is an orange-yellow solid. (NTP, 1992)",CHEMBL513,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][O],CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O,0,1,0,1,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,LWAFSWPYPHEXKX-UHFFFAOYSA-N,2583.0,"This molecule is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).",CHEMBL839,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][O],COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,OGHNVEJMJSYVRP-UHFFFAOYSA-N,2585.0,This molecule is a unique antihypertensive medication with activity against both alpha- and beta-adrenergic receptors. This molecule has been linked to at least one instance of clinically apparent liver injury.,CHEMBL723,,
+[C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][S][N][C][Branch1][Ring2][S][Ring1][=Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][Cl],C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,QYIYFLOTGYLRGG-UHFFFAOYSA-N,24069690.0,This molecule is a cephalosporin.,CHEMBL1474918,,280149.0
+[C][C][=C][Branch2][Ring2][=Branch1][N][C][Branch2][Ring1][N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O],CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O,1,0,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,1,0,1,1,BOEGTKLJZSQCCD-UHFFFAOYSA-N,,,CHEMBL1555813,,300737.0
+[C][C][C][Branch2][Branch2][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][S][S][C][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N].[C][C][C][Branch2][Branch2][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][S][S][C][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N],C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,0,1,0,0,1,0,1,0,1,0,0,0,0,0,1,0,1,0,1,1,0,1,0,1,1,1,0,JLTCWSBVQSZVLT-UHFFFAOYSA-N,11979316.0,"This molecule is a nonapeptide primarily produced in the hypothalamus that exhibits diverse physiological functions related to diuresis, hemodynamic modulation, and behaviour. Vasopressin is very similar to oxytocin, differing in the third and eighth amino acids. Despite a wide variety of functions, exogenous vasopressin is primarily used to control blood pressure during systemic shock by increasing vasoconstriction and renal fluid reuptake by acting through V1 and V2 cellular receptors.  The vasopressive effect of posterior pituitary gland extracts was noted in 1895, while vasopressin itself was not purified until 1951. It has been used for more than five decades for varying conditions, including variceal bleeding, diabetes insipidus, and, more recently, vasodilatory shock. It is currently marketed under the trademark VASOSTRICT® by PAR Pharmaceuticals.",,NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O.NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,
+[C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][S][C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-],1,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,MLYYVTUWGNIJIB-UHFFFAOYSA-M,641385.0,"This molecule is a cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin.",,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,
+[C][N+1][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch2][Ring1][=N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-],1,1,0,0,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,0,0,1,1,HVFLCNVBZFFHBT-UHFFFAOYSA-N,5479537.0,"This molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).",,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch2][Ring1][=N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-],1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,GPRBEKHLDVQUJE-UHFFFAOYSA-M,9777579.0,"This molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.",,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1,
+[C][O][C][Branch2][Ring1][#C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch1][#C][=C][Branch1][Branch1][C][S][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,WZOZEZRFJCJXNZ-UHFFFAOYSA-M,475319.0,"This molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.",,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21,
+[C][Branch2][#C][=Branch1][C][S][C][C@@H1][C@@H1][C@@H1][Branch2][=C][N][C@H1][Branch2][=C][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=N][C][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][O][#Branch1][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][=Branch2][N][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][#Branch1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][=Branch1][=Branch1][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][Ring2][O][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][P][O][C@H1][Branch1][Branch1][O][Ring2][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][O][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][C][S][C][C][C][=Branch1][C][=O][O-1][O][O][C][=Branch1][C][=O][O-1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1],C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],0,1,0,0,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,KMGKABOMYQLLDJ-VKHHSAQNSA-F,6918584.0,This molecule is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-).,,O=C([O-])CCSCC1OC2OC3C(CSCCC(=O)[O-])OC(OC4C(CSCCC(=O)[O-])OC(OC5C(CSCCC(=O)[O-])OC(OC6C(CSCCC(=O)[O-])OC(OC7C(CSCCC(=O)[O-])OC(OC8C(CSCCC(=O)[O-])OC(OC9C(CSCCC(=O)[O-])OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],
+[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][Branch2][Ring1][N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O],CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,1,1,0,1,1,0,0,0,1,1,WDLWHQDACQUCJR-UHFFFAOYSA-N,,,CHEMBL3302259,,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][N][=C][Branch1][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch1][P][=C][Branch1][Branch1][C][S][Ring1][Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-],1,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,ORFOPKXBNMVMKC-UHFFFAOYSA-N,2650.0,"This molecule is a beta-lactam, third-generation cephalosporin antibiotic with bactericidal activity. This molecule binds to and inactivates penicillin-binding proteins (PBP) located on the inner membrane of the bacterial cell wall. PBPs participate in the terminal stages of assembling the bacterial cell wall, and in reshaping the cell wall during cell division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis. Compared to the second and first generation cephalosporins, ceftazidime is more active against gram-negative bacteria and less active against gram-positive bacteria. Ceftazidine also crosses the blood-brain barrier and reaches therapeutic concentrations in the central nervous system (CNS).",,CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,
+[C][C][=C][Branch2][Ring2][Branch2][N][C][Branch1][Ring2][S][Ring1][=Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][C][C][=Branch1][C][=O][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][O],C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O,1,1,0,0,1,0,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,UNJFKXSSGBWRBZ-UHFFFAOYSA-N,5282242.0,"This molecule is a third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid.",,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,
+[C][O][N][=C][Branch1][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch1][=Branch1][=C][C][S][Ring1][Branch2][C][=Branch1][C][=O][O],CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O,0,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,NNULBSISHYWZJU-UHFFFAOYSA-N,2655.0,"This molecule is a semisynthetic, broad-spectrum, beta-lactamase-resistant, third-generation cephalosporin with antibacterial activity. This molecule binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.",,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,
+[C][N][C][=Branch1][=N][=N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][Ring1][#Branch1][O-1][S][C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch2][Ring1][=N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-],1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,VAAUVRVFOQPIGI-UHFFFAOYSA-L,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1,
+[C][O][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch1][#C][=C][Branch1][Branch1][C][S][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O-1],CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,JFPVXVDWJQMJEE-UHFFFAOYSA-M,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][F][Branch1][C][F][F],CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RZEKVGVHFLEQIL-UHFFFAOYSA-N,2662.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) with selectively for inhibition of cycloxgenase-2 (Cox-2), which is widely used in the therapy of arthritis. This molecule has been linked to rare instances of idiosyncratic drug induced liver disease.",CHEMBL118,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,0,1,0,1,1,0,1,0,0,1,0,1,1,0,1,0,1,0,0,1,1,0,0,0,1,1,0,JOATXPAWOHTVSZ-UHFFFAOYSA-N,2663.0,This molecule is an aromatic ketone.,CHEMBL27810,,
+[C][C][=C][Branch2][Ring2][Ring1][N][C][Branch2][Ring1][=Branch2][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O,1,0,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,ZAIPMKNFIOOWCQ-UHFFFAOYSA-N,,,CHEMBL287590,,
+[C][C][C][Branch2][#Branch1][=Branch2][C][Branch2][#Branch1][Ring2][C][Branch2][=Branch1][#C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Branch1][P][C][Branch2][Branch1][N][C][Branch2][Branch1][#Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][C][O][C][=C][C][=Branch1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][O][C][C][O][O][O][O][O][O][O],CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,IYVFNTXFRYQLRP-UHFFFAOYSA-N,,,,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,
+[CH2][C][C][=O],[CH2]CC=O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,OKLJCUVZLNSGJI-UHFFFAOYSA-N,,,,[CH2]CC=O,
+[C][=C][C][=C][Branch2][Ring2][N][N][C][Branch2][Ring2][C][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][=Branch2][=N][O][C][C][=Branch1][C][=O][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O],C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,OKBVVJOGVLARMR-UHFFFAOYSA-N,2675.0,"This molecule is a broad-spectrum, third-generation cephalosporin antibiotic derived semisynthetically from the marine fungus Cephalosporium acremonium with antibacterial activity. As does penicillin, the beta-lactam antibiotic cefixime inhibits bacterial cell wall synthesis by disrupting peptidoglycan synthesis, resulting in a reduction in bacterial cell wall stability and bacterial cell lysis. Stable in the presence of a variety of beta-lactamases, this agent is more active against gram-negative bacteria and less active against gram-positive bacteria compared to second-generation cephalosporins.",,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring1][S][=C][Branch1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][O][C],CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SEERZIQQUAZTOL-UHFFFAOYSA-N,2676.0,This molecule is a phenylpyridine.,,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1,
+[C][C][N][Branch1][#C][C][C][N][Ring1][=Branch1][C][C][O][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,ZKLPARSLTMPFCP-UHFFFAOYSA-N,2678.0,"These molecules is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.",CHEMBL1000,,
+[C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Branch2][C][=Branch1][C][=O][N][Branch2][=Branch1][#C][C@H1][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][N],CC(C)[C@H]1C(=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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N)N,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,XXXSJQLZVNKRKX-YQRDHHIGSA-N,9898619.0,This molecule is an oligopeptide.,CHEMBL1908335,,
+[C][C][O][C][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][S][Ring1][N],CC1OC2(CN3CCC2CC3)CS1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,WUTYZMFRCNBCHQ-UHFFFAOYSA-N,2684.0,This molecule is an orally available cholinergic agonist that is used to treat symptoms of dry mouth in patients with keratoconjunctivitis sicca (Sjögren syndrome). This molecule has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent liver injury.,CHEMBL168815,,99152.0
+[C][C][=C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C][C@][Branch1][P][C@H1][Ring1][=Branch1][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][C][O][C][C@@][Branch1][=C][C][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C],CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C,1,1,0,1,1,0,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,0,1,1,1,VXIMPSPISRVBPZ-NWUMPJBXSA-N,19090.0,This molecule is a Progestin.,CHEMBL4071215,,
+[C][C][Branch1][C][C][Branch1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][O][O],CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0,0,1,1,0,COUYJEVMBVSIHV-UHFFFAOYSA-N,11504295.0,"This molecule is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).",CHEMBL603271,,
+[C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Branch2][Branch1][C@H1][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][#Branch1][Branch1][C@H1][Branch2][=Branch1][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch1][S][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@@H1][Branch1][C][C][O][C][O][O][O],CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,JHVAMHSQVVQIOT-MFAJLEFUSA-N,166548.0,"This molecule is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug.",CHEMBL264241,,
+[C][N][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][#C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][O][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O,1,0,0,0,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,1,0,BUCORZSTKDOEKQ-UHFFFAOYSA-N,2712.0,"This molecule is an orally available benzodiazepine used for therapy of anxiety disorders and alcohol withdrawal syndromes. As with other benzodiazepines, chlordiazepoxide is not associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from chlordiazepoxide has been reported but is rare.",,CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,
+[C][=C][C][=Branch2][Ring2][#C][=C][C][=C][Ring1][=Branch1][N][C][=Branch2][Ring2][Ring2][=N][C][=Branch2][Ring1][=C][=N][C][C][C][C][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][N][Cl],C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl,0,0,0,0,0,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,1,1,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,9552079.0,This molecule is a bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge. It has a role as an antiinfective agent and an antibacterial agent. It is a member of biguanides and a member of monochlorobenzenes. It is functionally related to a biguanide.,CHEMBL790,,
+[C][=C][N][=C][C][=C][Ring1][=Branch1][N],C1=CN=CC=C1N,0,0,0,0,0,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,0,1,1,NUKYPUAOHBNCPY-UHFFFAOYSA-N,1727.0,"This molecule is a pyrimidine analogue used in the treatment of relapsing multiple sclerosis. This molecule has had limited clinical use, but has not been linked to serum enzyme elevations during treatment nor to instances of clinically apparent liver injury with jaundice.",CHEMBL284348,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][Cl],CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,0,0,1,1,1,1,WHTVZRBIWZFKQO-UHFFFAOYSA-N,2719.0,This molecule is an aminoquinoline used for the prevention and therapy of malaria. It is also effective in extraintestinal amebiasis and as an antiinflammatory agent for therapy of rheumatoid arthritis and lupus erythematosus. This molecule is not associated with serum enzyme elevations and is an extremely rare cause of clinically apparent acute liver injury.,CHEMBL76,,
+[C][=C][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][Ring1][S],C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,0,JBMKAUGHUNFTOL-UHFFFAOYSA-N,2720.0,"Crystals; white powder. (NTP, 1992), This molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent., A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p812), This molecule is a Thiazide Diuretic. The physiologic effect of chlorothiazide is by means of Increased Diuresis., This molecule is a short-acting, benzothiadiazinesulfonamide derivative and prototypical thiazide diuretic. This molecule is excreted unchanged by the kidneys.",CHEMBL842,,
+[C][N][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2,0,1,0,1,0,0,1,1,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SOYKEARSMXGVTM-UHFFFAOYSA-N,2725.0,"These molecules is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.",CHEMBL505,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,2726.0,"This molecule is a phenothiazine that was once the most commonly prescribed antipsychotic agent, but that is now rarely used. This molecule can cause mild and transient serum enzyme elevations and is also a well known cause of clinically apparent acute and chronic cholestatic liver injury.",CHEMBL71,,
+[C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,1,1,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,1,1,RKWGIWYCVPQPMF-UHFFFAOYSA-N,2727.0,"This molecule is a white crystalline powder with a slight odor. (NTP, 1992)",CHEMBL498,,
+[C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C(O)(P(=O)(O)O)P(=O)(O)O,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,HJZKOAYDRQLPME-UHFFFAOYSA-N,27304.0,"This molecule is a 1,1-bis(phosphonic acid).",CHEMBL1615775,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][O],C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,JIVPVXMEBJLZRO-UHFFFAOYSA-N,2732.0,"This molecule is a sulfonamide, a member of isoindoles and a member of monochlorobenzenes.",CHEMBL1055,,
+[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][O][Ring1][=Branch2],C1=CC2=C(C=C1Cl)NC(=O)O2,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,TZFWDZFKRBELIQ-UHFFFAOYSA-N,2733.0,"This molecule is a centrally acting muscle relaxant commonly used for low back pain. This molecule has been linked to rare instances of acute liver injury, a few of which have been fatal.",CHEMBL1371,,
+[Se],[Se],0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,BUGBHKTXTAQXES-UHFFFAOYSA-N,6326970.0,"This molecule is a naturally occurring mineral element that is distributed widely in nature in most rocks and soils. In its pure form, it exists as metallic gray to black hexagonal crystals, but in nature it is usually combined with sulfide or with silver, copper, lead, and nickel minerals. Most processed selenium is used in the electronics industry, but it is also used: as a nutritional supplement; in the glass industry; as a component of pigments in plastics, paints, enamels, inks, and rubber; in the preparation of pharmaceuticals; as a nutritional feed additive for poultry and livestock; in pesticide formulations; in rubber production; as an ingredient in antidandruff shampoos; and as a constituent of fungicides. Radioactive selenium is used in diagnostic medicine.",CHEMBL6068503,,
+[C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][O],CC1=CC(=O)N(C(=C1)C2CCCCC2)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,SCKYRAXSEDYPSA-UHFFFAOYSA-N,2749.0,"These molecules is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, respectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.",CHEMBL1413,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][C][C][C][C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HHHKFGXWKKUNCY-UHFFFAOYSA-N,,,,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][=Branch1][=N][N][=N][Ring1][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][=Branch2],C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,RRGUKTPIGVIEKM-UHFFFAOYSA-N,2754.0,"This molecule is a quinolinone derivative that inhibits specific cellular phosphadiesterases, which cause arterial vasodilation and inhibition of platelet function and makes it a valuable as a therapy of intermittent claudication and as a means of secondary prevention of stroke. This molecule has not been associated with serum enzyme elevations during therapy or with published instances of clinically apparent liver injury.",CHEMBL799,,
+[C][C][=C][Branch1][=Branch1][N][=C][N][Ring1][Branch1][C][S][C][C][N][C][=Branch1][Ring1][=N][C][N][C][#N],CC1=C(N=CN1)CSCCNC(=NC)NC#N,1,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,AQIXAKUUQRKLND-UHFFFAOYSA-N,2756.0,"This molecule appears as white crystals with a slight sulfur-mercaptan odor. (NTP, 1992)",CHEMBL30,,
+[C][C][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][Ring1][O][C][=Branch1][C][=O][O][O][C][O][Ring1][=C],CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3,0,1,0,1,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,1,0,VDUWPHTZYNWKRN-UHFFFAOYSA-N,2762.0,"This molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.",CHEMBL1208,,
+[C][C][C][Ring1][Ring1][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][N][C][C][Ring1][=Branch1][F][C][=Branch1][C][=O][O],C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,MYSWGUAQZAJSOK-UHFFFAOYSA-N,2764.0,This molecule is a second generation fluoroquinolone antibiotic that is widely used in the therapy of mild-to-moderate urinary and respiratory tract infections caused by susceptible organisms. This molecule has been linked to rare but convincing instances of liver injury that can be severe and even fatal.,CHEMBL8,,
+[NH2-1].[NH2-1].[Cl][Pt+2][Cl],[NH2-].[NH2-].Cl[Pt+2]Cl,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,DQLATGHUWYMOKM-UHFFFAOYSA-L,,,,Cl[Pt+2]Cl.[NH2-].[NH2-],
+[C][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,WSEQXVZVJXJVFP-UHFFFAOYSA-N,2771.0,"This molecule is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.",CHEMBL549,,
+[C][C][C][C][=N][C][=C][Branch2][Branch1][Ring1][C][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C],CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RMMXLENWKUUMAY-UHFFFAOYSA-N,65999.0,"This molecule is an angiotensin II receptor blocker used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1017,,
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][C][C][C][N][Ring1][Branch1][C],CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C,0,1,0,1,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,YNNUSGIPVFPVBX-UHFFFAOYSA-N,,,CHEMBL315157,,
+[C][C][C][C][C][C][Branch1][Branch2][N][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][S][C][O][O][O][C][Branch1][C][C][Cl],CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl,1,0,0,0,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,0,1,1,1,1,1,1,KDLRVYVGXIQJDK-UHFFFAOYSA-N,2786.0,This molecule is a proline derivative.,CHEMBL10766,,
+[C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=C][C][=C][Ring1][=Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,0,CXOXHMZGEKVPMT-UHFFFAOYSA-N,2789.0,"This molecule is a benzodiazepine that is used as an anticonvulsant in the therapy of severe childhood epilepsy. Therapy with clobazam has not been associated with serum aminotransferase elevations, and clinically apparent liver injury from clobazam has yet to be reported and must be rare, if it occurs at all., This molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013., This molecule is a Benzodiazepine. The mechanism of action of clobazam is as a Cytochrome P450 2D6 Inhibitor, and Cytochrome P450 3A4 Inducer., This molecule is a 1,5-benzodiazepine and partial gamma-aminobutyric acid (GABA) receptor agonist, with anxiolytic, sedative, and anticonvulsant activities. This molecule binds to a specific site, distinct from the inhibitory neurotransmitter GABA binding site, on the benzodiazepine-GABA-A-chloride ionophore receptor complex located in the central nervous system (CNS). This binding causes an allosteric modification of the receptor and enhances the affinity of GABA to the receptor leading to an increase in the opening of chloride-channels. This leads to an increase in chloride ion conductance, neuronal hyperpolarization, inhibition of the action potential and a decrease in neuronal excitability., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013.",CHEMBL70418,,
+[C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][=N][C][Branch2][Ring2][Branch2][C][C][C][Ring1][Branch1][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][O][C][C][C][=Branch1][C][=O][C][Cl],CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl,0,1,0,1,0,1,0,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,1,1,CBGUOGMQLZIXBE-UHFFFAOYSA-N,,,,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
+[C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][N][C][Branch2][Ring2][#Branch1][C][C][C][Ring1][Branch1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Ring1][#Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][C][C][C][=Branch1][C][=O][C][Cl],CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl,0,1,0,1,1,1,0,0,1,0,0,1,1,0,1,0,1,0,1,0,0,1,0,0,0,0,1,FBRAWBYQGRLCEK-UHFFFAOYSA-N,,,,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,
+[C][C][Branch1][C][C][N][=C][C][=C][C][=Branch2][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl,1,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,1,1,0,1,1,0,0,0,1,0,WDQPAMHFFCXSNU-UHFFFAOYSA-N,2794.0,"This molecule is a fat soluble, brick red dye that is used in combination with other agents in the therapy of leprosy. This molecule, by itself, has not been associated with serum aminotransferase elevations during therapy or to instances of clinically apparent acute liver injury.",,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,GKIRPKYJQBWNGO-UHFFFAOYSA-N,2800.0,"This molecule is an oral agent used to treat infertility in women desiring pregnancy. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury, which can be severe and even fatal.",CHEMBL2355051,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,GDLIGKIOYRNHDA-UHFFFAOYSA-N,2801.0,This molecule is a tricyclic antidepressant used in the therapy of obsessive-compulsive disorder. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute liver injury.,CHEMBL415,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][Ring2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,DGBIGWXXNGSACT-UHFFFAOYSA-N,2802.0,"This molecule is a benzodiazepine used predominantly as an anticonvulsant as adjunctive therapy in management of epilepsy. Therapy with clonazepam is not associated with serum aminotransferase elevations, and clinically apparent liver injury from clonazepam, if it occurs at all, must be exceedingly rare.",CHEMBL452,,
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][Cl],C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GJSURZIOUXUGAL-UHFFFAOYSA-N,2803.0,"This molecule is a centrally active alpha-adrenergic agonist used predominantly as an antihypertensive agent, usually in combination with other agents. Despite wide scale use for many years, clonidine has not been linked definitively to either serum aminotransferase elevations or clinically apparent liver injury.",CHEMBL134,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#C][=Branch1][C@@H1][Branch2][=C][P][C@H1][Branch2][=C][Branch2][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][=N][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][N][#Branch1][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch2][S][C][=C][C][=Branch2][#Branch2][=Branch2][=C][C][=Branch2][Branch2][=C][=C][Ring1][=Branch1][C][=C][Branch2][Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][O][C][=C][Branch2][Ring2][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][Branch1][O][Ring2][=Branch1][Ring2][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][S][N][C][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][O][Cl][C][=Branch1][C][=O][O][O][O],CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=CC(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9C1=CC(=CC(=C1Cl)O)OC1=C(C=C(C=C1)[C@H](C(=O)N[C@H](CC1=CC=C(O3)C=C1)C(=O)N9)NC)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O,1,1,0,0,1,0,1,0,1,0,0,0,0,0,1,1,1,0,1,1,0,0,0,0,0,1,1,IZJRUXNZMRDQJI-SZUNQUCBSA-N,,,,CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2ccc1cc2O)c1ccc(O)c(c1)-c1c(OC2OC(CO)C(O)C(O)C2O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O,
+[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][S][Ring1][=Branch1],COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,GKTWGGQPFAXNFI-UHFFFAOYSA-N,2806.0,This molecule is an alpha-amino acid ester.,CHEMBL1333662,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O],C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,XDDJGVMJFWAHJX-UHFFFAOYSA-N,2809.0,"This molecule is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.",CHEMBL1213252,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][N][=C][Ring1][Branch1],C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,0,0,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,0,0,1,0,0,0,1,0,VNFPBHJOKIVQEB-UHFFFAOYSA-N,2812.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.",CHEMBL104,,
+[C][N][N][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][O][F],CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F,0,0,0,1,1,0,1,0,1,0,0,0,0,0,1,1,1,0,1,0,1,0,0,0,1,1,1,XFALPSLJIHVRKE-GFCCVEGCSA-N,11234049.0,"This molecule is an oxazolidinone antibiotic, similar to linezolid, which has a broad spectrum of activity against gram positive bacteria including methicillin resistant Staphyloccocal aureus (MRSA). This molecule has been associated with a low rate of transient serum aminotransferase elevations during therapy, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL1257051,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][Branch1][Ring2][N][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][Cl],CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,ZUXABONWMNSFBN-UHFFFAOYSA-N,,,CHEMBL253391,,
+[C][O][C][=C][Branch2][Ring1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,1,0,0,1,1,LZCDAPDGXCYOEH-UHFFFAOYSA-N,60164.0,"This molecule is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It is functionally related to a CD437.",CHEMBL1265,,
+[C][N][C][C][C][=Branch2][Ring1][#Branch1][=C][C][=C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2],CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,0,FIADGNVRKBPQEU-UHFFFAOYSA-N,27400.0,"This molecule is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It is functionally related to a piperidine. It is a conjugate base of a pizotifen(1+).",CHEMBL294951,,
+[C][N][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring2][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,1,ZPUCINDJVBIVPJ-UHFFFAOYSA-N,2826.0,This molecule is a natural product found in Homo sapiens with data available.,CHEMBL32363,,15841.0
+[C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O],C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,1,1,SUPKOOSCJHTBAH-UHFFFAOYSA-N,60172.0,"This molecule is an acyclic nucleotide analogue of adenosine used either alone or in combination with other agents as therapy of chronic hepatitis B. Adefovir does not appear to be a significant cause of drug induced liver injury, but initiation of therapy and sudden withdrawal of therapy can induce a transient exacerbation of the underlying hepatitis B.",CHEMBL484,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][N][C][=Branch2][Ring1][=Branch1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][C][=C][Ring1][P][Ring1][Branch2][O][C][O][C][O][C][O][C],CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,0,1,0,0,0,1,0,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,2833.0,"This molecule is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.",CHEMBL87,,
+[C][C][C][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][Branch1][C][C][N],CCC[C@@H](C(=O)OCC)N[C@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,IYNMDWMQHSMDDE-GYFKHDNESA-N,441313.0,This molecule is an addition compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a perindopril(1-).,,CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,
+[C][C][C][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O],CCC[C@@H](C(=O)OCC)N[C@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,IPVQLZZIHOAWMC-YXMSTPNBSA-N,,,CHEMBL3182219,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,
+[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][P][Ring1][#Branch1][C],C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,1,BFYIZQONLCFLEV-DAELLWKTSA-N,60198.0,"This molecule is a steroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer, usually after resection and after failure of tamoxifen. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury.",CHEMBL1200374,,
+[C][=C][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][=Branch1][C@@H1][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][O][O],C1=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,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,0,OLNTVTPDXPETLC-XPWALMASSA-N,150311.0,"This molecule is an inhibitor of intestinal cholesterol absorption that is widely used in the therapy of hypercholesterolemia, usually in combination with other agents. This molecule therapy is associated with a low rate of serum aminotransferase elevations and clinically apparent liver injury due to ezetimibe occurs, but is rare.",CHEMBL1138,,
+[C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][O][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1],C1=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-],1,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,IMZMKUWMOSJXDT-UHFFFAOYSA-L,2881.0,This molecule is the dicarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycate(1-).,,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,
+[C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C],CCN(C1=CC=CC=C1C)C(=O)C=CC,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,DNTGGZPQPQTDQF-UHFFFAOYSA-N,2883.0,"This molecule is a scabicidal and antipruritic agent available as a cream or lotion for topical use only. It is a colorless to slightly yellowish oil, having a faint amine-like odor. It is miscible with alcohol and with methanol.",CHEMBL3183440,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][=N][Ring1][Branch2][C][C][Branch2][O][#C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch2][=Branch2][#Branch2][C][Branch2][Branch2][S][C][C][Branch2][Branch2][#Branch2][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch2][=Branch1][#Branch1][=C][C][Branch2][Branch1][=Branch2][C][Branch2][Ring2][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][Branch2][Ring1][=C][C][Branch2][Ring1][Ring1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][=Branch2][=C][Ring2][Ring1][=Branch1][N-1][Ring2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][O].[C-1][#N].[Co+2],CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(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.[C-]#N.[Co+2],0,0,0,0,0,1,1,0,1,0,1,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,AGVAZMGAQJOSFJ-UHFFFAOYSA-M,23423989.0,"cid is 23423989,compound_name is cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl hydrogen phosphate;cyanide,cid_paras is 23423989,Molecular_Weight is 1356.4,Hydrogen_Bond_Donor_Count is 10,Hydrogen_Bond_Acceptor_Count is 21,Rotatable_Bond_Count is 26,Exact_Mass is 1355.575224,Monoisotopic_Mass is 1355.575224,Topological_Polar_Surface_Area is 473,""Unit"":""Ų"",Heavy_Atom_Count is 93,Formal_Charge is 0,Complexity is 3220.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 14,Defined_Bond_Stereocenter_Count is 3,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",,CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.[C-]#N.[Co+2],
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JURKNVYFZMSNLP-UHFFFAOYSA-N,2895.0,"This molecule is a centrally acting muscle relaxant closely related to the tricyclic antidepressants. Despite its similarity to tricyclic antidepressants, there is little evidence that cyclobenzaprine causes liver injury.",CHEMBL669,,
+[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O],CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O,0,0,0,1,1,0,1,0,0,0,0,1,0,1,1,0,1,0,1,0,1,1,0,1,1,1,1,SKYSRIRYMSLOIN-UHFFFAOYSA-N,2905.0,"This molecule is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It is functionally related to a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.",CHEMBL1201338,,
+[C][C][N][P][=Branch1][C][=O][Branch1][Branch1][O][C][Ring1][#Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl],C1CNP(=O)(OC1)N(CCCl)CCCl,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,CMSMOCZEIVJLDB-UHFFFAOYSA-N,2907.0,This molecule is a fine white crystalline powder. Odorless with a slightly bitter taste. Melting point 41-45 °C. A 2% solution has pH of 4 to 6. Used medicinally as an antineoplastic agent.,CHEMBL88,,
+[C][C][C][C][=Branch1][C][=O][N][Branch2][N][C][C][C][=Branch1][C][=O][N][Branch2][O][Branch2][C][Branch2][#Branch2][=C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][S][C][=Branch1][C][=O][N][Branch2][=Branch2][#Branch1][C][Branch2][Branch2][=N][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=Branch2][C][=Branch1][C][=O][N][Branch2][=Branch1][S][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][Branch2][Branch1][=N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch2][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][N][C][Branch1][=Branch2][C][Branch1][C][C][C][C][=C][C][O][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C],CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)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,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1,1,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JJCFRYNCJDLXIK-UHFFFAOYSA-N,2913.0,This molecule is a first generation antihistamine used in the treatment of allergic rhinitis and urticaria and as an appetite stimulant. This molecule has been linked to rare instances of clinically apparent liver injury.,CHEMBL516,,
+[C][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][C][C][C][C][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][N][Ring1][Branch2][C][Cl][C][O][C][=Branch1][C][=O][C],CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,0,1,1,1,0,1,1,1,0,UWFYSQMTEOIJJG-UHFFFAOYSA-N,,,CHEMBL5307723,,
+[Li+1].[Li+1].[C][=Branch1][C][=O][Branch1][C][O-1][O-1],[Li+].[Li+].C(=O)([O-])[O-],0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,XGZVUEUWXADBQD-UHFFFAOYSA-L,11125.0,This molecule appears as a white powder. Strong irritant when dissolved in water.,CHEMBL1200826,,
+[C][C@@H1][C][C][C][C][C@@H1][Branch2][Ring2][=N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][=C][C@][Ring1][O][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][C][Ring1][#C][Branch1][O][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][O][C][O][Cl][C][F],C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=CC4([C@]3(C(CC2(C1C(=O)CO)C)O)Cl)C)F,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,YMTMADLUXIRMGX-KSXGCUBKSA-N,,,CHEMBL63427,,
+[C][C][=C][Branch2][Ring1][=N][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=Branch1][#C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][#N][C][=Branch1][C][=O][O],CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BQSJTQLCZDPROO-UHFFFAOYSA-N,134018.0,"This molecule is a newly introduced nonpurine xanthine oxidase inhibitor used for the treatment of gout. Chronic febuxostat therapy has been associated with minor serum aminotransferase elevations, but has yet to be linked to cases of clinically apparent acute liver injury.",CHEMBL1164729,,
+[C][=C][C][=Branch2][Ring1][=C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][N][=O][C][=N][C][=C][Ring1][Branch2][N][C][C][N],C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,PEZPMAYDXJQYRV-UHFFFAOYSA-N,134019.0,This molecule is a member of isoquinolines.,CHEMBL167731,,
+[C][C][C][C][C][C][Branch1][=C][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=C][Branch1][Branch2][C][C][Ring1][P][Ring1][=Branch1][C][C][=N][O][Ring1][Branch2],CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,POZRVZJJTULAOH-UHFFFAOYSA-N,2949.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL4296981,,
+[C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=C][N][Ring1][=Branch1][N][=C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O-1],C1C(=O)N=C(N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-],1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,OZOMQRBLCMDCEG-UHFFFAOYSA-M,2951.0,This molecule is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene.,,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,0,1,0,1,1,1,1,0,0,1,0,1,0,0,0,0,1,1,1,1,1,1,0,1,1,1,1,MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955.0,"This molecule appears as odorless white or creamy white crystalline powder. Slightly bitter taste. (NTP, 1992)",CHEMBL1043,,
+[C][C][C][Branch2][=Branch1][Ring2][C][Branch2][Branch1][#C][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Ring2][=Branch2][C][C][=C][Branch2][Ring2][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring1][Branch2][O][C][O][Branch1][=Branch1][C][=Branch1][C][=O][C][O][N][O],CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,STQGQHZAVUOBTE-UHFFFAOYSA-N,2958.0,This molecule is an anthracycline.,CHEMBL3560489,,
+[C][C][=C][Branch1][O][C][=Branch1][C][=O][C][=C][N][Ring1][#Branch1][C][O],CC1=C(C(=O)C=CN1C)O,1,1,0,1,1,1,1,1,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,TZXKOCQBRNJULO-UHFFFAOYSA-N,2972.0,"This molecule is an oral iron chelating agent used to treat transfusion related, chronic iron overload. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury.",CHEMBL70927,,
+[C][C][=Branch1][C][=O][N][Branch2][Ring2][S][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][C][N][O][O][O],CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O,1,0,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,UBQYURCVBFRUQT-UHFFFAOYSA-N,2973.0,This molecule is a parenterally administered iron chelating agent used to treat transfusion related chronic iron overload. This molecule rarely causes serum aminotransferase elevations during therapy and has not been convincingly linked to instances of clinically apparent liver injury.,CHEMBL556,,
+[C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][S][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][O][Ring1][#Branch2][Branch1][C][C][C][C][C][=Branch1][Ring2][=C][Ring1][P][O],CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,0,1,0,0,0,1,1,1,1,0,0,1,0,1,1,0,1,0,1,1,1,0,0,1,1,1,1,CYQFCXCEBYINGO-UHFFFAOYSA-N,2978.0,This molecule is a 1-benzopyran.,,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,
+[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,1,1,1,1,HCYAFALTSJYZDH-UHFFFAOYSA-N,2995.0,This molecule is an oral tricyclic antidepressant that widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL72,,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][=C][C][Ring1][O][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][C][Ring1][#C][Branch1][O][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][O][C][O][F][C],CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C,0,1,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,1,0,0,0,1,0,VWVSBHGCDBMOOT-UHFFFAOYSA-N,5311067.0,"This molecule is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.",,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][P][C][Ring1][O][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][Ring1][#C][Branch1][=C][C][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][F][C],CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,1,1,1,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,UREBDLICKHMUKA-UHFFFAOYSA-N,3003.0,This molecule is a 21-hydroxy steroid.,CHEMBL1393513,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CC(CC1=CC=CC=C1)N,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,0,0,1,1,1,KWTSXDURSIMDCE-UHFFFAOYSA-N,3007.0,"Colored liquid with an amine odor. Used as a pharmaceutical, a central nervous system stimulant. (EPA, 1998)",CHEMBL405,,
+[C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC,0,1,0,0,1,0,1,0,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,MKXZASYAUGDDCJ-UHFFFAOYSA-N,3008.0,"This molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound.",CHEMBL22207,,9314.0
+[C][C][Branch1][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N],CC(C)C[C@H](CC(=O)O)CN,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,AYXYPKUFHZROOJ-SSDOTTSWSA-N,,,CHEMBL167003,,
+[C][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][C][C][C][C][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][N][Ring1][Branch2][C][Cl][C][O],CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,0,DUSHUSLJJMDGTE-UHFFFAOYSA-N,5284537.0,"This molecule is a steroidal antiandrogen that has been used in the treatment of prostate cancer in many countries of the world, but not in the United States. This molecule therapy can be associated with serum enzyme elevations during therapy and has been linked to many instances of clinically apparent acute liver injury, some of which were fatal.",,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,AAOVKJBEBIDNHE-UHFFFAOYSA-N,3016.0,"This molecule is an off-white to yellow crystalline powder. Practically odorless. Tasteless at first with a bitter aftertaste. (NTP, 1992), This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589)  Given diazepam's storied history as a commonly used and effective medication for a variety of indications, contemporary advancements in the formulation and administration of the agent include the development and US FDA approval of an auto-injectable formulation for the rapid treatment of uncontrolled seizures in 2015-2016. Combining diazepam, a proven effective therapy for acute repetitive seizures, with an auto-injector designed for subcutaneous administration that is quickly and easily administered offers the potential for complete, consistent drug absorption and rapid onset of effect. This current development is subsequently an important addition to the rescue therapy tool chest for patients with epilepsy., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with anti-anxiety, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic system and the hypothalamus. This increases the frequency of chloride channel opening, allowing the flow of chloride ions into the neuron and ultimately leading to membrane hyperpolarization and a decrease in neuronal excitability., This molecule is a natural product found in Physalis angulata, Mentha spicata, and other organisms with data available., This molecule is a benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589).",CHEMBL12,,
+[C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][Cl],CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,0,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,0,1,1,1,GDLBFKVLRPITMI-UHFFFAOYSA-N,3019.0,"This molecule is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.",CHEMBL181,,
+[C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][Ring1][=N][C][=Branch1][C][=O][C][C@@H1][Branch1][P][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][F][F][N],C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,MFFMDFFZMYYVKS-SECBINFHSA-N,4369359.0,"This molecule is a dipeptidyl peptidase-4 (DPP-4) inhibitor which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other oral hypoglycemic agents. Only rare isolated reports of liver injury due to sitagliptin have been published.",CHEMBL1422,,
+[C][=C][C][=C][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,DCOPUUMXTXDBNB-UHFFFAOYSA-M,3032.0,This molecule is the conjugate base of diclofenac. It is a conjugate base of a diclofenac.,,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,
+[C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][S][C][=Branch1][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N],C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N,1,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,1,0,1,0,1,0,GJQPMPFPNINLKP-UHFFFAOYSA-N,3038.0,"These molecules is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene., This molecule is used in the treatment of glaucoma., This molecule is a Carbonic Anhydrase Inhibitor. The mechanism of action of dichlorphenamide is as a Carbonic Anhydrase Inhibitor.",CHEMBL17,,
+[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][Cl][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-],1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,YFAGHNZHGGCZAX-UHFFFAOYSA-M,6426742.0,This molecule is a penicillinate anion. It is a conjugate base of a dicloxacillin.,,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,0,1,0,1,0,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,0,CURUTKGFNZGFSE-UHFFFAOYSA-N,3042.0,"This molecule is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It is functionally related to a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.",CHEMBL1123,,
+[C][C][C][Branch1][#Branch1][O][C][Ring1][Branch1][C][O][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][Ring1][=Branch1][=O],C1CC(OC1CO)N2C=NC3=C2NC=NC3=O,1,1,0,1,1,1,1,1,1,0,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,1,1,BXZVVICBKDXVGW-UHFFFAOYSA-N,,,CHEMBL39066,,
+[C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0,0,0,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,QPCDCPDFJACHGM-UHFFFAOYSA-N,3053.0,This molecule is a pentacarboxylic acid. It has a role as a copper chelator. It is a conjugate acid of a pentetate(1-).,CHEMBL780,,
+[C][C][C][C][C][C][C][Branch2][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring2][N][C][Ring1][O][Branch2][Ring2][Branch1][C][Branch2][Ring1][S][C][C][Ring1][#C][Branch2][Ring1][Branch2][C][Ring2][Ring1][C][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][O][F][C][F],CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,BOBLHFUVNSFZPJ-UHFFFAOYSA-N,,,CHEMBL4777053,,
+[C][=C][C][=Branch2][Ring1][N][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][O],C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HUPFGZXOMWLGNK-UHFFFAOYSA-N,3059.0,"This molecule is a salicylic acid derivative that is used in the therapy of chronic arthritis and mild to moderate acute pain. This molecule has been linked mild, transient elevations in serum aminotransferase levels during therapy as well as to rare instances of idiosyncratic drug induced liver disease.",CHEMBL898,,
+[C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][N][C][C][C][C][Ring1][Branch1][Branch2][Ring2][C][C][C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C][Ring1][=Branch1][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][F][O][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C,0,0,0,1,1,0,0,0,0,1,0,1,0,0,1,0,1,1,1,0,0,0,1,0,0,1,1,WYQPLTPSGFELIB-UHFFFAOYSA-N,,,,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
+[C][C][C][Branch2][Branch2][C][C][Branch2][#Branch1][=N][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][=Branch1][#C][O][C][Branch1][=Branch1][C][C][Ring1][=Branch1][O][O][C][C][Branch2][Branch1][#C][O][C][Branch1][=Branch1][C][C][Ring1][=Branch1][O][O][C][C][C][C][Branch2][Ring2][=N][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch2][Ring1][O][C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][Branch1][S][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][C][C][O][O],CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,0,1,0,1,1,0,1,0,0,1,0,1,0,0,0,1,1,0,0,0,1,0,0,0,1,1,1,LTMHDMANZUZIPE-UHFFFAOYSA-N,3062.0,This molecule is a natural product found in Streptomyces purpurascens and Streptomyces violaceus with data available.,CHEMBL20692,,
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][Ring1][=C][C][Branch1][Branch1][C][C][Ring1][S][O],CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,1,0,1,1,RBOXVHNMENFORY-UHFFFAOYSA-N,5284543.0,This molecule is a morphinane alkaloid.,CHEMBL4765015,,
+[C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][Branch1][Ring2][O][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][P][C][C][=C][N][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][S][C],CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,LUZRJRNZXALNLM-UHFFFAOYSA-N,3066.0,This molecule is a peptide ergot alkaloid.,,CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21,
+[C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,HSUGRBWQSSZJOP-UHFFFAOYSA-O,,,,COc1ccc(C2Sc3ccccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Ring2][C][S][S][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][O],CC[C@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,0,1,0,1,1,0,VWXRQYYUEIYXCZ-AVTFEHRISA-N,,,,CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1,
+[C][Branch1][#Branch1][C][Branch1][Ring1][C][S][S][O],C(C(CS)S)O,0,0,0,1,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,WQABCVAJNWAXTE-UHFFFAOYSA-N,3080.0,This molecule is a clear colorless viscous liquid with a pungent offensive odor of mercaptans. Used as a medicine and an antidote to the chemical warfare agent LEWISITE.,CHEMBL1597,,
+[C][C@@H1][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][N+1][=Branch1][C][=O][O-1][O],C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,YWXYYJSYQOXTPL-SLPGGIOYSA-N,27661.0,This molecule is a crystalline solid. It is very flammable and may be toxic by ingestion.,CHEMBL1311,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,0,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,3100.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. It is also commonly used as a mild sleeping aid. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL657,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][N][C][O][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,1,0,0,OCUJLLGVOUDECM-UHFFFAOYSA-N,3105.0,"This molecule is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as a prodrug, an adrenergic agonist, a sympathomimetic agent, an antiglaucoma drug and an ophthalmology drug. It is a member of ethanolamines and a pivalate ester. It is functionally related to an adrenaline. It is a conjugate base of a dipivefrin(1+).",CHEMBL1201262,,
+[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=Branch2][Ring1][#C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][O][N][Branch1][Ring2][C][C][O][C][C][O],C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,IZEKFCXSFNUWAM-UHFFFAOYSA-N,3108.0,"This molecule is a vasodilator and inhibitor of platelet aggregation that is used to decrease the risk of thromboembolic complications and recurrence of stroke in patients known to have atherosclerotic cerebrovascular disease. This molecule is associated with a low rate of serum enzyme elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL932,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,UVTNFZQICZKOEM-UHFFFAOYSA-N,3114.0,"This molecule is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.",CHEMBL517,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],CCN(CC)C(=S)SSC(=S)N(CC)CC,1,0,0,1,0,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,AUZONCFQVSMFAP-UHFFFAOYSA-N,3117.0,"This molecule appears as odorless or almost odorless white or almost white to tan powder. Unpleasant taste with metallic or garlic aftertaste. pH of a solution obtained by shaking 1 g with 30 mL of water is 6 to 8. (NTP, 1992)",CHEMBL964,,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O],CCCC(CCC)C(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,NIJJYAXOARWZEE-UHFFFAOYSA-N,3121.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL109,,
+[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N],CC(CC1=CC=C(C=C1)O)(C(=O)O)N,0,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,0,1,0,NHTGHBARYWONDQ-UHFFFAOYSA-N,3125.0,This molecule is under investigation in clinical trial NCT03512756 (A Randomized Phase 2/3 Multi-center Study of SM-88 in Patients With Metastatic Pancreatic Cancer).,CHEMBL1330596,,
+[C][C][C][C][=N][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O],CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,VTRAEEWXHOVJFV-UHFFFAOYSA-N,158781.0,"This molecule is an angiotensin II receptor blocker used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1516,,
+[C][O][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][C][O][N][C][=Branch1][C][=O][O][C][C][O][C],COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCOP(=O)(C)O)NC(=O)OCCOC,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,1,0,1,0,1,1,USXHAXIQRPGYFX-KRWDZBQOSA-N,,,,COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCOP(C)(=O)O,
+[C][C][=C][C][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch2][Branch2][Ring1][C][Branch2][#Branch1][=C][C][C][C][Branch2][=Branch1][O][C][Ring1][=Branch1][C][Branch2][Branch1][#Branch1][C][Branch1][Branch2][C][Ring1][=N][Branch1][C][C][C][Branch2][Ring2][=Branch2][C][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][O][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][O][C][O],CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(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,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZDZOTLJHXYCWBA-UHFFFAOYSA-N,3143.0,This molecule is a taxane diterpenoid.,,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,
+[C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Branch1][=Branch1][C][=Branch1][C][=O][N][O],CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O,1,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,0,0,0,0,1,1,MWLSOWXNZPKENC-UHFFFAOYSA-N,60490.0,This molecule is an antiinflammatory leukotriene pathway inhibitor classified as an inhibitor of the enzyme 5-lipoxygenase that is used in the treatment of asthma and allergic rhinitis. This molecule has been linked to rare cases of drug induced liver disease and is considered to be contraindicated in patients with active liver disease.,CHEMBL93,,
+[C][C][C][C][C][C][Branch1][=N][C][C][Ring1][Branch2][N][Ring1][=Branch1][C][C][Ring1][#Branch2][=O][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,UKTAZPQNNNJVKR-UHFFFAOYSA-N,3148.0,"This molecule is a member of quinolizines, a member of indoles and a heteroarenecarboxylate ester.",CHEMBL124754,,75168.0
+[C][C][N][Branch2][Ring1][=Branch2][C][C][C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Ring1][#Branch2][=O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O],C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O,0,0,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,0,FGXWKSZFVQUSTL-UHFFFAOYSA-N,3151.0,"This molecule is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.",CHEMBL219916,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][=Branch2][Ring1][=Branch1][=C][Branch1][=N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O][C][C][C][O][C][C][N].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O],CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZPBWCRDSRKPIDG-UHFFFAOYSA-N,60496.0,"This molecule is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.",CHEMBL1200402,,
+[C][C@@H1][C@@H1][C@H1][Branch2][Branch1][C][C][=Branch1][C][=O][N][Ring1][Branch1][C][=Branch2][Ring2][C][=C][Ring1][Branch2][S][C@H1][C][C@H1][Branch1][Branch1][N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O],C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,JUZNIMUFDBIJCM-ANEDZVCMSA-N,150610.0,"This molecule is a broad spectrum carbapenem antibiotic used primarily for the treatment of aerobic gram-negative bacterial infections. This molecule, like other carbapenems, is associated with transient and asymptomatic elevations in serum enzymes. The carbapenems have also been linked to rare instances of clinically apparent, acute cholestatic liver injury.",CHEMBL1359,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31,1,1,0,1,1,0,1,1,1,1,0,1,1,0,1,1,1,0,0,0,1,1,0,0,1,1,1,PHTUQLWOUWZIMZ-UHFFFAOYSA-N,5284550.0,This molecule is a dothiepin.,,CN(C)CCC=C1c2ccccc2CSc2ccccc21,
+[C][C][N][C][C][Branch2][Ring1][#Branch2][C][Branch1][Branch1][C][Ring1][Branch1][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4,0,0,0,1,1,0,1,0,0,0,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,XFDJYSQDBULQSI-UHFFFAOYSA-N,3156.0,"These molecules is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.",CHEMBL1754,,
+[C][O][C][=C][Branch2][Ring2][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring2][Ring2][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][O][C],COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,RUZYUOTYCVRMRZ-UHFFFAOYSA-N,3157.0,"This molecule is a nonselective alpha-1 adrenergic antagonist (alpha-blocker) used in the therapy of hypertension and benign prostatic hypertrophy. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL707,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ODQWQRRAPPTVAG-UHFFFAOYSA-N,3158.0,This molecule is a tricyclic antidepressant that widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations but is a rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL1628227,,
+[C][C][N][Branch2][Ring1][Ring2][C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,0,1,0,1,1,1,0,0,1,1,0,1,1,1,1,0,1,0,0,1,1,0,0,0,1,1,0,RMEDXOLNCUSCGS-UHFFFAOYSA-N,3168.0,"This molecule is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.",CHEMBL1108,,
+[C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O][O],C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,1,1,0,QXWYKJLNLSIPIN-UHFFFAOYSA-N,,,CHEMBL1593851,,310368.0
+[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][Branch1][Branch1][C][=N][Ring1][O][C][C][Branch1][Ring1][C][O][O],CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O,0,1,0,0,0,1,1,0,0,0,0,0,1,0,1,0,0,0,0,1,1,1,0,0,1,1,1,KSCFJBIXMNOVSH-UHFFFAOYSA-N,3182.0,"This molecule is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols., This molecule is a theophylline derivative with broncho- and vasodilator properties. It is typically used in the management of asthma, cardiac dyspnea, and bronchitis., This molecule is a xanthine derivative. Dyphilline exerts bronchodilator effects and to a lesser extent vasodilator and diuretic properties. Dyphilline probably acts as a competitive inhibitor of phosphodiesterase which leads to an increase in intracellular cAMP. This results in relaxation of bronchial smooth muscle and other smooth muscles. This molecule may also antagonize adenosine receptors. This molecule is used in the treatment of acute bronchial asthma, chronic bronchitis and emphysema., This molecule is a natural product found in Haplophyllum patavinum and Haplophyllum tuberculatum with data available.",CHEMBL1752,,
+[C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,LEZWWPYKPKIXLL-UHFFFAOYSA-N,3198.0,"This molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL808,,
+[C][C][=C][Branch2][Branch2][C][C][=Branch2][#Branch1][=N][=C][C][C][C][C][=C][Branch2][Branch1][=N][C][Branch2][Ring1][#Branch1][N][Ring1][=Branch1][C][Branch1][S][C][Branch1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][=C][=C][Ring2][Ring1][C][O][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][S][Ring2][Ring1][Ring2][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][N][Ring1][N][O][O][C][C][=C][Branch1][#C][C][=Branch1][O][=C][Ring2][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][O][C][O][Ring1][N][O][O][C],CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,1,PKVRCIRHQMSYJX-UHFFFAOYSA-N,,,,COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4,
+[C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O],CC[N+](C)(C)C1=CC(=CC=C1)O,0,0,0,1,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,VWLHWLSRQJQWRG-UHFFFAOYSA-O,3202.0,"This molecule is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.",CHEMBL1104,,
+[C][C][C][Ring1][Ring1][C][#C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][O][Ring1][N][C][Branch1][C][F][Branch1][C][F][F],C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,XPOQHMRABVBWPR-UHFFFAOYSA-N,64139.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection. This molecule is associated with a low rate of serum enzyme elevations during therapy and is an uncommon, but well established cause of clinically apparent acute liver injury.",CHEMBL59507,,30212.0
+[C][=C][N][Branch1][Branch1][C][=N][Ring1][Branch1][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O,0,1,0,1,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XRASPMIURGNCCH-UHFFFAOYSA-N,68740.0,"This molecule is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid).",CHEMBL924,,
+[C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][O],CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,JAZBEHYOTPTENJ-UHFFFAOYSA-N,3209.0,"This molecule is a natural product found in Mus musculus, Eurhynchium striatum, and other organisms with data available.",,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][C][O][C][C][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][O][N],CC(C)[C@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,UXOWGYHJODZGMF-ROHNOIKCSA-N,,,,COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,
+[C][N][C][=C][Branch2][Ring1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N],CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N,0,0,0,0,1,1,1,0,1,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,1,1,0,YBSJFWOBGCMAKL-UHFFFAOYSA-N,216210.0,"This molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is an aromatic amide, a member of benzimidazoles, a carboxamidine, a member of pyridines and a beta-alanine derivative.",CHEMBL48361,,
+[C][C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C],CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C,0,0,0,1,1,0,0,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,0,1,1,0,KBUZBQVCBVDWKX-UHFFFAOYSA-N,3219.0,"This molecule is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.",CHEMBL594,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GBXSMTUPTTWBMN-UHFFFAOYSA-N,,,CHEMBL25991,,
+[C][C][C][C][C][C][Branch2][Ring1][C][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][=C][Ring1][#C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl],CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,0,ADFOJJHRTBFFOF-UHFFFAOYSA-N,259329.0,"This molecule is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).",,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,
+[C][Branch1][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][Cl],C(C(OC(F)F)(F)F)(F)Cl,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,1,1,JPGQOUSTVILISH-UHFFFAOYSA-N,3226.0,"This molecule is a nonflammable halogenated hydrocarbon that exists as a clear, colorless, odorless to sweet, volatile liquid at ordinary temperature and pressure. Bp: 56.8 °C. Density 1.50 g cm-3 at room temperature. Used as an anesthetic.",CHEMBL1257,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][Branch1][Branch2][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][O][C][O][C][=Branch1][C][=O][O][C][C],CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,FNPXMHRZILFCKX-UHFFFAOYSA-N,6714002.0,This molecule is a corticosteroid hormone.,,CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=Branch1][Branch1][=N][Ring2][Ring1][C][N],C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0,0,0,0,0,1,0,WHWZLSFABNNENI-UHFFFAOYSA-N,3241.0,"This molecule is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.",CHEMBL1106,,
+[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][Cl][O][C][O][Ring2][Ring1][#Branch2],CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,PHWXUGHIIBDVKD-UHFFFAOYSA-N,216235.0,This molecule is a member of benzodioxoles.,CHEMBL282724,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][P][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C],CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,0,GYHCTFXIZSNGJT-UHFFFAOYSA-N,216237.0,"This molecule is a vasopressin 2 receptor antagonist which is used for short term treatment of severe hyponatremia in patients with heart failure, cirrhosis or syndrome of inappropriate secretion of antidiuretic hormone (SIADH). It has been used experimentally to prevention progression of disease in autosomal dominant polycystic kidney disease (ADPKD). This molecule recently has been implicated in causing serum aminotransferase elevations as well as clinically apparent acute liver injury during long term use.",CHEMBL344159,,82375.0
+[C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F],CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[C][C][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=C][O][C],CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,0,1,0,0,1,1,1,1,0,0,0,1,0,0,1,1,0,0,0,0,0,1,0,0,0,1,1,MECHNRXZTMCUDQ-UHFFFAOYSA-N,,,,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,
+[C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C],CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,0,1,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,0,WVVSZNPYNCNODU-UHFFFAOYSA-N,3250.0,This molecule is an ergoline alkaloid.,CHEMBL1368134,,252778.0
+[C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][Branch1][Ring2][O][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C],CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C,0,0,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,1,1,1,0,XCGSFFUVFURLIX-UHFFFAOYSA-N,3251.0,This molecule is a natural product found in Rhodococcus erythropolis with data available.,CHEMBL1982133,,
+[C][C][C][C][Branch2][#Branch1][S][C][Branch2][#Branch1][O][C][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][C][Branch2][=Branch1][=N][C][C][Branch2][=Branch1][Ring2][C][Branch2][Ring2][#Branch2][C][Branch2][Ring2][Branch1][C][Branch1][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C][C][Branch1][P][C][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][O][Branch1][C][C][O],CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,1,1,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,1,1,0,1,1,0,1,1,1,1,ULGZDMOVFRHVEP-UHFFFAOYSA-N,,,CHEMBL1671887,,319653.0
+[C][C][C][C][Branch2][Branch2][=N][C][Branch2][Branch2][Branch2][C][Branch2][Branch2][Ring1][C][=Branch1][C][=O][C][Branch2][#Branch1][#Branch2][C][C][Branch2][=Branch1][P][C][Branch2][Ring2][#Branch2][C][Branch2][Ring2][Branch1][C][Branch1][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C][C][Branch1][P][C][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][C][O][Branch1][C][C][O],CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O,1,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,1,1,1,NSYZCCDSJNWWJL-UHFFFAOYSA-N,3256.0,This molecule is an aminoglycoside.,CHEMBL4550869,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][Ring2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,0,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,CDCHDCWJMGXXRH-UHFFFAOYSA-N,3261.0,"This molecule is an orally available benzodiazepine used to treat insomnia. As with most benzodiazepines, estazolam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from estazolam has not been reported and must be very rare, if it occurs at all.",CHEMBL285674,,
+[C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,1,1,1,1,0,0,0,1,1,0,UOACKFBJUYNSLK-UHFFFAOYSA-N,5702051.0,This molecule is a steroid ester.,,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,
+[C][C@@H1][C][C][C@H1][C][C@@H1][Branch2][Branch2][S][/C][=Branch2][Branch2][O][=C][/C][=C][/C][=C][/C@H1][Branch2][#Branch1][P][C][C@H1][Branch2][#Branch1][O][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][/C][=Branch2][=Branch1][#Branch1][=C][/C@H1][Branch2][Branch1][P][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][P][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@][Ring2][Ring2][Branch2][Branch1][Branch1][O][Ring2][Ring2][=Branch1][O][C@H1][Branch1][C][C][C][C@@H1][C][C][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C][C][O][C][/C][O][O][C][C][C][/C][O][C],C[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,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,HKVAMNSJSFKALM-GKUWKFKPSA-N,6442177.0,"This molecule is an inhibitor of cell proliferation and immunosuppressive agent that is used alone or in combination with calcineurin inhibitors to prevent cellular rejection after organ transplantation, and in combination with other anticancer agents as treatment of advanced renal cell and other cancers. This molecule therapy can be associated with mild serum enzyme elevations, but has yet to be linked to instances of clinically apparent liver injury with jaundice.",CHEMBL1908360,,
+[C][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][=N][=O][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][C][O].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1],CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)O.[Na+].[Na+].[Na+].[Na+].[Na+],0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,0,1,0,1,1,1,1,0,1,0,1,1,IQWHCHZFYPIVRV-UHFFFAOYSA-I,216258.0,"This molecule is a broad-spectrum polymyxin antibiotic against most aerobic Gram-negative bacteria except Proteus bacteria. This molecule is a mixture of methanesulfonate derivatives of cyclic polypeptides colistin A and B from Bacillus colistinus or B. polymyxa. Colistin functions as a surfactant which penetrates into and disrupts the bacterial cell membrane, thereby resulting in bactericidal effect.",,CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O.[Na+].[Na+].[Na+].[Na+].[Na+],
+[C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C],CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,1,1,1,1,0,0,0,1,1,0,RSEPBGGWRJCQGY-UHFFFAOYSA-N,124202181.0,This molecule is a steroid ester.,CHEMBL1717063,,
+[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=C][N][=C][N][Ring1][Branch1][C],CC1=C(C(=CC=C1)[C@@H](C)C2=CN=CN2)C,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,CUHVIMMYOGQXCV-LLVKDONJSA-N,60612.0,This molecule is a medetomidine. It is an enantiomer of a dexmedetomidine.,,Cc1cccc(C(C)c2cnc[nH]2)c1C,
+[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O],C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,VWFCHDSQECPREK-LURJTMIESA-N,60613.0,"This molecule is a nucleoside analogue and antiviral agent which is used in therapy of serious cytomegalovirus infections in immunocompromised patients. This molecule has been associated with mild-to-moderate serum aminotransferase elevations during intravenous therapy, but has not been convincingly linked to cases of clinically apparent acute liver injury.",CHEMBL152,,
+[C][C][C][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][Cl][Cl],CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,1,1,0,1,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,1,0,1,0,1,1,AVOLMBLBETYQHX-UHFFFAOYSA-N,3278.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL456,,
+[C][C][C][Branch1][Ring1][C][O][N][C][C][N][C][Branch1][Ring1][C][C][C][O],CCC(CO)NCCNC(CC)CO,1,1,0,1,1,1,1,0,1,0,0,1,0,0,0,1,1,1,1,1,1,1,0,0,1,1,1,AEUTYOVWOVBAKS-UHFFFAOYSA-N,3279.0,This molecule is an amino alcohol.,CHEMBL25539,,
+[C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C],CCC1(CC(=O)NC1=O)C,0,1,0,1,1,1,1,1,1,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,0,1,0,HAPOVYFOVVWLRS-UHFFFAOYSA-N,3291.0,"This molecule is an succinimide based anticonvulsant commonly used for absence (petit mal) seizures in both adults and children. This molecule has been associated with rare instances of serum enzyme elevations during treatment, but has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL696,,
+[C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1C(=O)C(NC1=O)C2=CC=CC=C2,0,0,0,1,1,1,1,0,0,0,1,1,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,SZQIFWWUIBRPBZ-UHFFFAOYSA-N,3292.0,"This molecule is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.",CHEMBL1095,,
+[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],CC(O)(P(=O)(O)O)P(=O)(O)O,0,0,0,0,0,1,1,0,1,0,1,1,1,0,0,1,1,0,1,1,1,0,0,0,0,1,1,DBVJJBKOTRCVKF-UHFFFAOYSA-N,3305.0,"This molecule is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-).",CHEMBL871,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O],CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,NNYBQONXHNTVIJ-UHFFFAOYSA-N,3308.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used long term for therapy of chronic arthritis and short term for acute pain. This molecule has been linked to rare instances of clinically apparent drug induced liver disease.,CHEMBL622,,
+[C][C][O][C][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][Branch2][Branch1][S][C][Branch2][Branch1][O][C][Branch1][Ring2][O][Ring1][#Branch1][O][C][C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][C][O][O],CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,VJJPUSNTGOMMGY-UHFFFAOYSA-N,3310.0,This molecule is a furonaphthodioxole.,CHEMBL3184888,,
+[C][C][O][C][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][Branch2][=Branch1][=Branch2][C][Branch2][=Branch1][Ring2][C][Branch1][Ring2][O][Ring1][#Branch1][O][C@H1][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][O][O],CC1OCC2C(O1)C(C(C(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)OP(=O)(O)O)OC)O)O,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,0,0,0,1,1,1,LIQODXNTTZAGID-GDAYZDJCSA-N,,,,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O,
+[C][=C][Branch1][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][=C][Branch1][C][N][N][C][S][C][C][C][=Branch1][#Branch2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][N],C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XUFQPHANEAPEMJ-UHFFFAOYSA-N,5702160.0,This molecule is a histamine type 2 receptor antagonist (H2 blocker) which is commonly used for treatment of acid-peptic disease and heartburn. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL902,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][C][O][C][=Branch1][C][=O][N],C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,WKGXYQFOCVYPAC-UHFFFAOYSA-N,3331.0,This molecule is a dicarbamate derivative anticonvulsant that is typically used in combination with other antiepileptic medications for refractory partial onset or generalized seizures. This molecule has been associated with multiple cases of aplastic anemia and acute liver failure and its use is now restricted.,CHEMBL1094,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][N][C][=Branch2][Ring1][N][=C][Branch2][Ring1][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl][C][=Branch1][C][=O][O][C][C][C],CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,1,0,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,RZTAMFZIAATZDJ-UHFFFAOYSA-N,3333.0,"This molecule is a second generation calcium channel blocker and commonly used antihypertensive agent. This molecule therapy has been associated with a low rate of serum enzyme elevations, but has not been convincingly linked to instances of clinically apparent, acute liver injury.",CHEMBL1480,,
+[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][=C][C][=C][Ring1][Branch2][N],C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,GOTYRUGSSMKFNF-UHFFFAOYSA-N,216326.0,"This molecule is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.",CHEMBL848,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,YMTINGFKWWXKFG-UHFFFAOYSA-N,3339.0,"This molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. This molecule therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury, which can be severe and prolonged and lead to significant hepatic fibrosis.",CHEMBL672,,
+[C][C][NH2+1][C][C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][O][Cl][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],C1C[NH2+]CC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O,0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,TVURRHSHRRELCG-UHFFFAOYSA-O,,,,Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1,
+[C][C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O,1,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RDJGLLICXDHJDY-UHFFFAOYSA-N,3342.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in the treatment of acute pain and chronic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL1297,,
+[C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,PJMPHNIQZUBGLI-UHFFFAOYSA-N,3345.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.",CHEMBL596,,
+[C][C][Branch1][C][C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O],CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,RWTNPBWLLIMQHL-UHFFFAOYSA-N,3348.0,"This molecule is a second generation antihistamine that is used for the treatment of allergic rhinitis, angioedema and chronic urticaria. This molecule has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.",CHEMBL914,,
+[C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][P][Branch1][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C],CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C,0,0,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,1,1,1,0,0,0,0,1,1,DBEPLOCGEIEOCV-UHFFFAOYSA-N,,,CHEMBL74318,,
+[C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring2][=N][C][C][C@@][Ring1][Branch1][Branch2][Ring2][Ring2][C][C][C][C][Ring1][=Branch1][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][N+1][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C].[Br-1],CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CCC4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-],0,0,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,OYTJKRAYGYRUJK-FKEZLKRZSA-M,,,,C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1.[Br-],
+[C][C][=C][Branch2][Ring1][#C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,1,1,0,SPIUTQOUKAMGCX-UHFFFAOYSA-N,3354.0,"This molecule is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It is functionally related to a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).",CHEMBL1493,,
+[C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][NH2+1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][O][C][C][Branch1][C][F][Branch1][C][F][F],C1CCNC(C1)C[NH2+]C(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DJBNUMBKLMJRSA-UHFFFAOYSA-O,74546980.0,This molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.,,O=C([NH2+]CC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,
+[C][C@@H1][C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Ring1][Branch1][C][=Branch2][Ring1][#Branch1][=C][Ring1][Branch2][S][C@H1][C][C@H1][Branch1][Branch1][N][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][O].[O].[O].[O],C[C@@H]1C2C(C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@H](C)O.O.O.O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,CTUAQTBUVLKNDJ-TXBRDXQXSA-N,441129.0,This molecule is a hydrate. It has a role as an antibacterial drug. It contains a meropenem.,,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12.O.O.O,
+[C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Ring2][O][C][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][F][C][O][O],C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,0,ODKNJVUHOIMIIZ-UHFFFAOYSA-N,3363.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL6628,,
+[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][F][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O],CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,0,1,0,0,0,1,1,UIOFUWFRIANQPC-UHFFFAOYSA-N,,,CHEMBL1622855,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][F][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O],C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,RFHAOTPXVQNOHP-UHFFFAOYSA-N,3365.0,This molecule is a triazole fungistatic agent used in the treatment of systemic and superficial fungal infections. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and is a known cause of clinically apparent acute drug induced liver injury.,CHEMBL106,,
+[C][=N][C][=Branch1][C][=O][N][C][=Branch1][Branch1][=C][Ring1][#Branch1][F][N],C1=NC(=O)NC(=C1F)N,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,XRECTZIEBJDKEO-UHFFFAOYSA-N,3366.0,"This molecule is an antifungal agent used to treat severe infections caused by candida and cryptococcus. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and has been mentioned as a very rare cause of clinically apparent acute drug induced liver injury., This molecule is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It is functionally related to a cytosine., This molecule is used as an antifungal agent., This molecule is a Nucleoside Analog Antifungal., This molecule is a pyrimidine compound and a fluorinated cytosine analog exhibiting antifungal activity. After penetration into the fungal cells, flucytosine is deaminated to its active metabolite 5-fluorouracil. 5-fluorouracil replaces uracil during fungal RNA synthesis, thereby inhibiting fungal protein synthesis. In addition, fluorouracil is further metabolized to 5-fluorodeoxyuridylic acid monophosphate, which inhibits thymidylate synthetase, thereby interrupting nucleotide metabolism, DNA synthesis and ultimately protein synthesis., This molecule is an antifungal prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of serious infections caused by certain strains of two types of fungi: Candida and Cryptococcus. For example, flucytosine is used to treat cryptococcosis, which is an infection caused by Cryptococcus fungi., This molecule is a natural product found in Garcinia dulcis with data available., This molecule is only found in individuals that have used or taken this drug. It is a fluorinated cytosine analog that is used as an antifungal agent. [PubChem]Although the exact mode of action is unknown, it has been proposed that flucytosine acts directly on fungal organisms by competitive inhibition of purine and pyrimidine uptake and indirectly by intracellular metabolism to 5-fluorouracil. This molecule enters the fungal cell via cytosine permease; thus, flucytosine is metabolized to 5-fluorouracil within fungal organisms. The 5-fluorouracil is extensively incorporated into fungal RNA and inhibits synthesis of both DNA and RNA. The result is unbalanced growth and death of the fungal organism. It also appears to be an inhibitor of fungal thymidylate synthase.",CHEMBL1463,,
+[C][=N][C][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][N][=C][Branch1][=Branch1][N][=C][Ring1][S][N][F],C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,HBUBKKRHXORPQB-UHFFFAOYSA-N,,,CHEMBL598,,
+[C][=N][C][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][N][=C][Branch1][#Branch1][N][=C][Ring2][Ring1][Ring2][N][F],C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(N=C2N)F,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,GIUYCYHIANZCFB-UHFFFAOYSA-N,,,CHEMBL1965242,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C][C][C][C][Ring1][Branch1][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][F][O][C][O],CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,0,1,1,0,1,1,1,1,SYWHXTATXSMDSB-UHFFFAOYSA-N,,,CHEMBL1720232,,
+[C][C][N][Branch2][Ring2][#Branch1][C][C][N][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][O],C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,PLDUPXSUYLZYBN-UHFFFAOYSA-N,3372.0,This molecule is a phenothiazine and antipsychotic agent which is no longer in common use. This molecule can cause mild and transient serum enzyme elevations and has been linked to rare instances of clinically apparent cholestatic liver injury.,CHEMBL726,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][Ring1][Branch2][C][=N][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][F][C],CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,0,1,0,1,0,0,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,0,0,1,1,1,1,OFBIFZUFASYYRE-UHFFFAOYSA-N,3373.0,"This molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.",CHEMBL407,,
+[C][C][C][C][C][C][C][Branch2][Ring2][S][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][P][C][Ring1][O][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][Ring1][#C][Branch1][=C][C][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][F][C][F],CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,WXURHACBFYSXBI-UHFFFAOYSA-N,,,CHEMBL2007346,,
+[C][C][Branch2][Branch1][#Branch2][O][C][C][C][C][C][C][Branch2][Ring2][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][S][C][Ring1][O][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][O][C][F][C],CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,0,0,1,1,1,1,XSFJVAJPIHIPKU-UHFFFAOYSA-N,5702174.0,This molecule is a 21-hydroxy steroid.,,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch2][Ring1][C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F,0,0,0,1,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,0,PPTYJKAXVCCBDU-UHFFFAOYSA-N,3380.0,"This molecule is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.",CHEMBL13280,,
+[C][C][Branch2][Branch1][=C][O][C][C][C][C][C][C][Branch2][Branch1][Ring1][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring2][Ring2][C][Ring1][O][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][O][F][C][F][C],CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C,0,1,1,1,1,1,1,0,1,0,0,1,0,0,0,0,1,0,1,1,1,0,0,1,0,1,1,FEBLZLNTKCEFIT-UHFFFAOYSA-N,,,CHEMBL1599911,,
+[C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br],C1=CC(=C(C(=C1)CC(=O)O)N)C(=O)C2=CC=C(C=C2)Br,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,0,1,0,ZBPLOVFIXSTCRZ-UHFFFAOYSA-N,60726.0,"This molecule is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It is functionally related to an amfenac. It is a conjugate acid of a bromfenac(1-).",CHEMBL1077,,
+[C][C][C][C][C][C][C][C][Branch2][Ring2][Ring2][C][Ring1][Branch1][Branch2][Ring1][=N][C][C][Branch2][Ring1][#Branch1][C][Ring1][=Branch2][Branch1][P][C][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][F][O][C][Branch1][=Branch1][C][=Branch1][C][=O][C][O],CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,0,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,1,1,FAOZLTXFLGPHNG-UHFFFAOYSA-N,,,CHEMBL1716015,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][F],C1=C(C(=O)NC(=O)N1)F,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,1,0,1,1,1,GHASVSINZRGABV-UHFFFAOYSA-N,3385.0,"This molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998), This molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury., This molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid., This molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor., This molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. This molecule and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions., This molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.",CHEMBL185,,
+[C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,3386.0,This molecule is a selective serotonin reuptake inhibitor (SSRI) widely used as an antidepressant. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL41,,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][C][Branch1][=N][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][O][C][O][F],CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F,1,0,0,0,1,0,1,0,1,1,0,0,1,0,1,1,1,0,0,0,1,0,0,0,0,1,0,YLRFCQOZQXIBAB-UHFFFAOYSA-N,3387.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,VIQCGTZFEYDQMR-UHFFFAOYSA-N,3388.0,"This molecule is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It is functionally related to a fluphenazine.",CHEMBL1200854,,
+[C][C][Branch2][Branch1][#Branch2][O][C][C][C][C][C][C][Branch2][Ring2][#C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][S][C][Ring1][O][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][O][C][F][C],CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,POPFMWWJOGLOIF-UHFFFAOYSA-N,73707509.0,This molecule is a 21-hydroxy steroid.,,CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][F],CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F,0,1,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,SAADBVWGJQAEFS-UHFFFAOYSA-N,3393.0,"This molecule is an orally available benzodiazepine used for therapy of insomnia. As with most benzodiazepines, flurazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from flurazepam has been reported, but is rare.",CHEMBL968,,
+[C][C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][S][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O],CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,SYTBZMRGLBWNTM-UHFFFAOYSA-N,3394.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in treatment of mild-to-moderate pain and symptoms of chronic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL563,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,MKXKFYHWDHIYRV-UHFFFAOYSA-N,3397.0,"This molecule is a first generation, oral nonsteroidal antiandrogen that has been used widely in the therapy of prostate cancer. This molecule is frequently associated with minor serum aminotransferase elevations and has been linked to numerous cases of acute liver injury, which are frequently severe and can be fatal.",CHEMBL806,,
+[C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][S][C][Branch2][Ring2][O][C][C][C][Ring1][Branch1][Branch2][Ring2][C][C][C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C][Ring1][=Branch1][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][F][O][C][C][C][=Branch1][C][=O][S][C][F],CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF,0,1,0,1,1,1,1,1,1,0,1,1,1,0,1,0,1,0,1,1,1,0,0,0,0,1,1,WMWTYOKRWGGJOA-UHFFFAOYSA-N,,,,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][Branch1][N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,FJLGEFLZQAZZCD-UHFFFAOYSA-N,3403.0,"This molecule is a commonly used cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy and rarely with clinically apparent acute liver injury.",CHEMBL2140067,,
+[C][O][C][C][C][C][C][=Branch1][=Branch1][=N][O][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,CJOFXWAVKWHTFT-UHFFFAOYSA-N,,,CHEMBL1621884,,
+[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][Branch2][N],C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,1,1,OVBPIULPVIDEAO-UHFFFAOYSA-N,135444779.0,This molecule is a natural product found in Syzygium with data available.,CHEMBL277040,,9467.0
+[C][C][=C][N][N][=C][Ring1][Branch1],CC1=CNN=C1,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RIKMMFOAQPJVMX-UHFFFAOYSA-N,3406.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole., This molecule is used as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. This molecule is a competitive inhibitor of alcohol dehydrogenase, the enzyme that catalyzes the initial steps in the metabolism of ethylene glycol and methanol to their toxic metabolites., This molecule is an Antidote., This molecule is a pyrazole with competitive alcohol dehydrogenase inhibitor activity. This molecule prevents the metabolism of ethylene glycol and methanol by alcohol dehydrogenase, thereby inhibiting the formation of their toxic metabolites, glycolate and oxalate (from ethylene glycol), and formic acid (from methanol). This molecule is indicated for use as an antidote in ethylene glycol and methanol poisoning. (NCI05)",CHEMBL1308,,
+[C][C][C][=N][C][Ring1][Branch1][=C][Branch2][=Branch1][=Branch2][C][=C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch2][Ring2][P][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=Branch1][S][=C][Ring2][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][N][Ring1][=N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O],C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O,0,0,0,0,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,0,0,0,0,0,1,1,LYPFDBRUNKHDGX-UHFFFAOYSA-N,60751.0,This molecule is a member of chlorins. It has a role as a photosensitizing agent.,,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,
+[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][O].[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][O].[C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCCCCCCN(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(=CC(=O)O)C(=O)O,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,1,0,PCIOHQNIRPWFMV-UHFFFAOYSA-N,5281065.0,This molecule is a member of benzenes and an organic amino compound.,CHEMBL3187455,,
+[C][C][Branch1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][Branch1][P][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=O][O],CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,BPZSYCZIITTYBL-UHFFFAOYSA-N,3410.0,"This molecule is a phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. It is a member of phenols, a member of formamides, a secondary amino compound, a secondary alcohol and a member of phenylethanolamines.",CHEMBL1256786,,
+[C][=Branch1][C][=O][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C(=O)([O-])P(=O)([O-])[O-],0,1,0,1,1,1,1,0,0,0,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,ZJAOAACCNHFJAH-UHFFFAOYSA-K,3414.0,This molecule is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).,,O=C([O-])P(=O)([O-])[O-],
+[C][C][C][Branch2][#Branch1][=C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][S][S][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N],C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,0,1,0,1,1,1,1,1,1,1,0,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,NFLWUMRGJYTJIN-UHFFFAOYSA-N,27991.0,"This molecule is a synthetic octapeptide, and an analogue of human hormone arginine vasopressin with antidiuretic and coagulant activities. This molecule binds to V2 receptors in renal collecting ducts which leads to exocytosis of von Willebrand factor (VWF) and tissue plasminogen activator (t-PA) from Weibel-Palade bodies, thereby increasing water resorption. This agent also increases nitric oxide (NO) production via activation of endothelial NO synthase, thereby induces afferent arteriolar vasodilation. Furthermore, desmopressin stimulates the release of factor VIII from endothelial cells mediated through V1a receptor, thereby promotes blood coagulation.",CHEMBL264448,,
+[C][C][C][C][C][C][=Branch2][Ring1][Branch2][=C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O],CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,0,1,1,1,YJBYRYVLFAUXBJ-UHFFFAOYSA-N,,,,CC12CCC3C(=CCc4cc(OS(=O)(=O)O)ccc43)C1CCC2=O,
+[C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1],CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,BIDNLKIUORFRQP-UHFFFAOYSA-M,45266912.0,This molecule is the anion formed by deprotonating fosinopril at the carboxyl proton. It is a conjugate base of a fosinopril.,,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C,
+[C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][C@H1][Branch1][S][C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,GXESHMAMLJKROZ-IAPPQJPRSA-N,216416.0,"This molecule is a non-steroidal 3rd generation selective estrogen receptor modulator (SERM) that selectively binds to both ERα and ERβ with high affinity. It is a naphthalene derivative marketed for prevention and treatment of osteoporosis and for the treatment of vaginal atrophy. It was initially developed as Oporia by Pfizer as a treatment for postmenopausal osteoporosis and vaginal atrophy, in which were both rejected for approval by FDA. Later Fablyn was developed as a result of a research collaboration between Pfizer and Ligand Pharmaceuticals with a newly submitted New Drug Application in 2008. It gained approval by European Commission in March 2009. Ligand Pharmaceuticals signed a license agreement with Sermonix Pharmaceuticals for the development and commercialization of oral lasofoxifene in the USA.",CHEMBL328190,,
+[C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][S][S][C][C][C][=C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][Branch1][C][C][C][C][Branch1][C][C][C],CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C,1,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,OHRURASPPZQGQM-UHFFFAOYSA-N,5352062.0,"This molecule is an intravenously administered histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous and peripheral T cell lymphomas. This molecule is associated with modest rate of minor serum enzyme elevations during therapy but has not been linked to cases of clinically apparent liver injury, although it has been reported to cause reactivation of hepatitis B.",CHEMBL2130995,,
+[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl],C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,0,0,1,1,0,1,1,1,1,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,3440.0,"This molecule is an odorless white to slightly yellow crystalline powder. A diuretic drug. Almost tasteless. (NTP, 1992)",CHEMBL35,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@H1][Branch2][Ring2][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O],CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,QWAXKHKRTORLEM-LINFGICFSA-N,,,CHEMBL296480,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N],C1CCC(CC1)(CC(=O)O)CN,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,UGJMXCAKCUNAIE-UHFFFAOYSA-N,3446.0,"This molecule is a unique anticonvulsant that is used as adjunctive therapy in management of epilepsy and for neuropathic pain syndromes. Therapy with gabapentin is not associated with serum aminotransferase elevations, but several cases of clinically apparent liver injury from gabapentin have been reported.",CHEMBL940,,
+[C][N][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][C][Ring1][=Branch1][O][C][=C][Branch1][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=N][Ring1][=Branch1][C][Ring1][P][O][C][O],CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ASUTZQLVASHGKV-UHFFFAOYSA-N,3449.0,This molecule is an alkaloid.,CHEMBL1623394,,
+[C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl],C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,CEUORZQYGODEFX-UHFFFAOYSA-N,60795.0,This molecule is an atypical antipsychotic used in the treatment of schizophrenia and bipolar illness. This molecule therapy has not been associated consistently with serum aminotransferase elevations and has yet to be linked to cases of clinically apparent acute liver injury.,CHEMBL1112,,
+[C][=N][C][=C][Branch1][=N][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][N][C][=Branch1][=Branch1][=N][C][Ring1][=C][=O][N],C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,IRSCQMHQWWYFCW-UHFFFAOYSA-N,135398740.0,"This molecule is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections., This molecule is a Cytomegalovirus Nucleoside Analog DNA Polymerase Inhibitor and Nucleoside Analog Antiviral. The mechanism of action of ganciclovir is as a DNA Polymerase Inhibitor., This molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. This molecule is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It is functionally related to a guanine., This molecule is a synthetic guanine derivative with antiviral activity.  As the active metabolite of ganciclovir, ganciclovir-5-triphosphate (ganciclovir-TP) appears to inhibit viral DNA synthesis by competitive inhibition of viral DNA polymerases and incorporation into viral DNA, resulting in eventual termination of viral DNA elongation., This molecule is a natural product found in Acremonium persicinum and Homo sapiens with data available.",CHEMBL182,,
+[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][Branch1][C][F][F],C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SDUQYLNIPVEERB-UHFFFAOYSA-N,3461.0,"This molecule is a pyrimidine 2'-deoxyribonucleoside., This molecule is a natural product found in Beta vulgaris with data available.",CHEMBL264883,,
+[C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=N][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][C][C][=C][C][=Branch1][C][=O][O][C][O][O],CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O,0,0,0,0,1,1,1,0,1,1,0,1,0,1,1,0,0,0,0,1,0,0,0,0,1,1,0,KYBOHGVERHWSSV-UHFFFAOYSA-N,5282237.0,This molecule is an aliphatic alcohol.,,CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)OC,
+[C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HEMJJKBWTPKOJG-UHFFFAOYSA-N,3463.0,This molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. This molecule therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury.,CHEMBL457,,
+[C][C][N][C@H1][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C],CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,HCRKCZRJWPKOAR-JTQLQIEISA-N,68844.0,This molecule is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.,CHEMBL220491,,
+[C][C][Branch2][Branch1][=Branch2][C][C][C][C][Branch2][Ring2][P][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][=C][C][Branch1][Branch1][C][Ring1][=Branch1][O][O][C][C][Branch1][P][C][Branch1][N][C][Branch1][Branch1][C][O][Ring1][=Branch1][Branch1][C][C][O][N][C][O][N][N][N][N][C],CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,1,CEAZRRDELHUEMR-UHFFFAOYSA-N,3467.0,"This molecule is a parenterally administered, broad spectrum aminoglycoside antibiotic typically used for moderate to severe gram negative infections. Despite its wide use, gentamicin has not been definitively linked to instances of clinically apparent liver injury.",CHEMBL329592,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C].[Cl],CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC.Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,WFBMIPUMYUHANP-UHFFFAOYSA-N,60814.0,"This molecule is the hydrochloride salt form of remifentanil, a synthetic anilidopiperidine derivative and short-acting opiate agonist with analgesic and anesthetic properties. Remifentanil selectively binds to and activates the mu-opioid receptor, thereby producing analgesia, respiratory depression, miosis, reduced gastrointestinal motility, and euphoria.",CHEMBL1201120,,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch2][#C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][=Branch2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Branch2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#Branch1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][#C][#Branch1][C][S][S][C][C@@H1][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][=Branch1][Branch1][C][C][C][N][C][=Branch1][C][=N][N][C][C][=Branch1][C][=O][O][C][C][S][C][C][C][C][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][O][C][O][C][O][C][O],CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=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)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4C=NC=N4)C(=O)O)CC(C)C)CO)CO)CO)CO,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,0,KSFAMFKTRGJQKV-VJLHJAMZSA-N,,,,CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(N)CO)C(C)C)CSSCC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2C=NC=N2)C(=O)O)C(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC1=O,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2],CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,BOVGTQGAOIONJV-UHFFFAOYSA-N,3475.0,"This molecule is a N-sulfonylurea. It has a role as a hypoglycemic agent, a radical scavenger and an insulin secretagogue.",CHEMBL427216,,127835.0
+[C][C][C][=C][Branch2][Branch1][C][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C],CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,0,0,1,1,1,WIGIZIANZCJQQY-UHFFFAOYSA-N,3476.0,"This molecule is a fat soluble vitamin and potent antioxidant that is believed to be important in protecting cells from oxidative stress, regulating immune function, maintaining endothelial cell integrity and balancing normal coagulation. There is no evidence that vitamin E, in physiologic or even super-physiologic, high doses, causes liver injury or jaundice.",CHEMBL149223,,
+[C][C][=N][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CC1=NC=C(N=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,1,1,0,1,1,1,1,0,1,0,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,3478.0,"This molecule is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.",CHEMBL1073,,
+[C][N+1][Branch2][Ring2][#Branch2][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C].[Br-1],C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-],0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,DQHNAVOVODVIMG-UHFFFAOYSA-M,5487426.0,"This molecule is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.",,C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.[Br-],
+[C][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,1,1,0,1,0,1,1,0,1,0,0,1,1,0,1,1,1,1,0,1,1,1,0,1,0,1,1,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,3488.0,"This molecule is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.",CHEMBL472,,
+[C][N][C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[Cl],CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BFFSMCNJSOPUAY-LMOVPXPDSA-N,60834.0,This molecule is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.,CHEMBL1200328,,
+[C][N+1][Branch2][Ring2][Ring1][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,1,0,1,1,1,ANGKOCUUWGHLCE-UHFFFAOYSA-N,3494.0,This molecule is a member of benzenes.,CHEMBL1201335,,
+[C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,WBXPDJSOTKVWSJ-CYBMUJFWSA-N,135565230.0,This molecule is a glutamic acid derivative.,,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,
+[C][C][C][C][C][N][Branch1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MPBVHIBUJCELCL-UHFFFAOYSA-N,60852.0,"This molecule is a third generation, nitrogen containing bisphosphonate similar to [zoledronic acid], [minodronic acid], and [risedronic acid]. It is used to prevent and treat postmenopausal osteoporosis. Ibandronate was first described in the literature in 1993 as a treatment for bone loss in dogs.  Ibandronate was granted FDA approval on 16 May 2003.",CHEMBL997,,
+[C][C][N][Branch2][Ring1][=N][C][C][N][Ring1][=Branch1][C][C][C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][Cl][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2].[O].[Cl],C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,ZCBZSCBNOOIHFP-UHFFFAOYSA-N,25010738.0,This molecule is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone.,CHEMBL1375743,,
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C],CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MFWNKCLOYSRHCJ-UHFFFAOYSA-N,3510.0,This molecule is a member of indazoles and an aromatic amide.,CHEMBL289469,,18216.0
+[C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][#Branch1][O][C][O][C][Cl][O][C],CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,1,0,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,1,0,0,0,1,0,DDUHZTYCFQRHIY-UHFFFAOYSA-N,3512.0,This molecule is a natural product found in Axinella verrucosa with data available.,CHEMBL1369825,,253255.0
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][C][N][=C][Branch1][C][N][N],C1=CC(=CC(=C1)I)CN=C(N)N,0,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,1,1,PDWUPXJEEYOOTR-UHFFFAOYSA-N,60860.0,This molecule is an organoiodine compound.,CHEMBL818,,
+[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=N][N][=C][Branch1][C][N][N][Cl],C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl,0,1,1,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WDZVGELJXXEGPV-UHFFFAOYSA-N,5702063.0,This molecule is a dichlorobenzene.,CHEMBL1313657,,
+[C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Cl],C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,INJOMKTZOLKMBF-UHFFFAOYSA-N,3519.0,This molecule is a member of acetamides.,CHEMBL862,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O].[Cl],CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,0,HVRLZEKDTUEKQH-UHFFFAOYSA-N,5282402.0,This molecule is a dibenzooxazepine.,,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,
+[C][C][C][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Ring1][C][#N][C][#N],CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,1,1,0,WHXMKTBCFHIYNQ-UHFFFAOYSA-N,60867.0,This molecule is under investigation in clinical trial NCT00527059 (Renal Effects of Levosimendan in Patients Admitted With Acute Decompensated Heart Failure).,CHEMBL313136,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][P][=Branch1][C][=O][Branch2][Ring1][Ring1][C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,1,1,1,1,0,1,0,0,0,1,1,WOZSCQDILHKSGG-UHFFFAOYSA-N,60871.0,This molecule is an orally-administered acyclic nucleotide analog reverse transcriptase inhibitor (ntRTI) used for treatment of hepatitis B. It is ineffective against HIV-1. Adefovir dipivoxil is the diester prodrug of adefovir.,CHEMBL922,,
+[C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][O][N][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][F],C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F,1,1,0,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,XQSPYNMVSIKCOC-NTSWFWBYSA-N,60877.0,"This molecule is a nucleoside analogue and reverse transcriptase inhibitor used in combination with other agents for treatment and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule does not appear to be a significant cause of drug induced liver injury, but may cause flares of disease in patients with underlying chronic hepatitis B virus (HBV) infection.",CHEMBL885,,
+[C][C][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O],CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O.CS(=O)(=O)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,DJSLTDBPKHORNY-UHFFFAOYSA-N,5282474.0,This molecule is a methanesulfonate salt. It has a role as an antihypertensive agent. It contains an eprosartan.,,CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O,
+[C][C][Branch2][Branch1][#Branch2][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring2][Ring2][C][Ring1][O][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][Cl][C][O][F][C][C],CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C,0,0,0,1,0,1,1,0,0,0,0,1,1,0,1,0,1,0,1,0,0,0,0,0,0,1,0,MUQNGPZZQDCDFT-UHFFFAOYSA-N,,,,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,
+[C][C][N][Branch2][Ring1][Ring2][C][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,LNEPOXFFQSENCJ-UHFFFAOYSA-N,3559.0,This molecule is a conventional antipsychotic agent used in the treatment of acute and chronic psychosis. This molecule therapy is commonly associated with minor serum aminotransferase elevations and in very rare instances has been linked to clinically apparent acute liver injury.,CHEMBL54,,
+[C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=C][N][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][O][C][=Branch1][C][=O][C],CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C,1,1,0,1,1,1,1,0,0,1,0,1,0,0,0,1,1,0,1,1,1,1,0,1,1,1,1,GGXKWVWZWMLJEH-UHFFFAOYSA-N,3324.0,"This molecule is a nucleoside analogue and antiviral agent used in therapy of herpes zoster and simplex virus infections. This molecule is associated with a low rate of mild-to-moderate serum ALT elevations during therapy, but has not been associated with instances of clinically apparent liver injury.",CHEMBL880,,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,1,1,1,NPUKDXXFDDZOKR-UHFFFAOYSA-N,36339.0,This molecule is a member of imidazoles.,CHEMBL23731,,9337.0
+[C][C@H1][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][O][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][O][C][S][S][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][P][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][S][S][C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Branch1][O][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][#Branch1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O],C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O.CC(=O)O,0,1,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,KWFNVZFWXXEJKL-YZDVLOIKSA-N,16158207.0,"This molecule is the acetate salt form of linaclotide, a synthetic, fourteen amino acid peptide and agonist of intestinal guanylate cyclase type C (GC-C), which is structurally related to the guanylin peptide family, with secretagogue, analgesic and laxative activities.  Upon oral administration, linaclotide binds to and activates GC-C receptors located on the luminal surface of the intestinal epithelium. This increases the concentration of intracellular cyclic guanosine monophosphate (cGMP), which is derived from guanosine triphosphate (GTP). cGMP activates the cystic fibrosis transmembrane conductance regulator (CFTR) and stimulates the secretion of chloride and bicarbonate into the intestinal lumen. This promotes sodium excretion into the lumen and results in increased intestinal fluid secretion. This ultimately accelerates GI transit of intestinal contents, improves bowel movement and relieves constipation. Increased extracellular cGMP levels may also exert an antinociceptive effect, through an as of yet not fully elucidated mechanism, that may involve modulation of nociceptors found on colonic afferent pain fibers. Linaclotide is minimally absorbed from the GI tract.",CHEMBL3301676,,
+[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][S][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O-1][P][=Branch1][C][=O][Branch1][C][O][O-1][Cl].[Na+1].[Na+1],C1=CC(=CC=C1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.[Na+].[Na+],0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,1,0,1,0,SKUHWSDHMJMHIW-UHFFFAOYSA-L,60936.0,"This molecule is the disodium salt form of tiludronate, a first-generation, non-nitrogenous bisphosphonate analogue of endogenous pyrophosphate. Tiludronate adsorbs to hydroxyapatite cells, and although the exact mechanism through which this bisphosphonate exerts its effect has yet to be fully elucidated, tiludronate appears to inhibit protein-tyrosine-phosphatase (PTP) in osteoclasts, thereby disrupting the cytoskeletal ring structure and suppressing the bone resorbing activity of osteoclasts. In addition, tiludronate appears to inhibit the vacuolar-type proton ATPase (V-ATPase) in osteoclasts. Altogether, this may reduce the number of osteoclasts, inhibit abnormal bone resorption and reduce bone turnover.",CHEMBL1200448,,225081.0
+[C][=C][Branch2][Ring2][Ring2][C][=Branch2][Ring1][#C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][O][O][Cl],C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,ACGUYXCXAPNIKK-UHFFFAOYSA-N,3598.0,"This molecule appears as a white free-flowing odorless powder. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL496,,
+[C][=C][C][N].[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl].[Cl],C=CCN.C1C(O1)CCl.Cl,0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,1,1,KHNXRSIBRKBJDI-UHFFFAOYSA-N,159247.0,This molecule is an epoxide.,,C=CCN.Cl.ClCC1CO1,
+[C][=C][Branch2][Ring1][P][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][Cl][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][#N].[C][Branch1][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][O],C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N.C(C(CO)(CO)N)O,0,0,0,1,0,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,1,KUGJPYZIWCRREB-UHFFFAOYSA-N,,,CHEMBL1201175,,
+[C][=C][Branch2][Ring1][P][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][Cl][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][#N],C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N,0,0,0,1,0,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,1,RVGLGHVJXCETIO-UHFFFAOYSA-N,44564.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL1201266,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][=C][Ring1][#Branch1][F][C@H1][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O],CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,GAGWJHPBXLXJQN-UORFTKCHSA-N,60953.0,"This molecule is a pyrimidine analogue used as an antineoplastic agent to treat metastatic and advanced forms of breast and colon cancer, often in combination with other agents. This molecule is associated with a low rate of transient serum aminotransferase elevations during therapy but has been only rarely implicated in cases of clinically apparent acute liver injury.",CHEMBL1773,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][N],C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)N)N,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,1,1,0,0,0,1,0,0,1,0,QEFAQIPZVLVERP-UHFFFAOYSA-N,151075.0,"This molecule is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.",CHEMBL1021,,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O,0,0,0,1,1,0,1,0,0,0,0,1,0,1,1,0,1,1,1,1,1,1,0,0,1,1,1,ZTVIKZXZYLEVOL-UHFFFAOYSA-N,3623.0,"This molecule is a synthetic tertiary amine alkaloid with antimuscarinic properties. This molecule, a competitive inhibitor of acetylcholine at the muscarinic receptor, blocks parasympathetic nerve stimulation.",CHEMBL1237117,,
+[C][C][C][C][N+1][Branch2][Ring2][Ring1][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,0,0,0,1,1,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,1,0,YBCNXCRZPWQOBR-UHFFFAOYSA-N,73707491.0,This molecule is a 3-hydroxy carboxylic acid.,CHEMBL1178342,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][#Branch1][N][N],C1=CC=C2C(=C1)C=NN=C2NN,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,RPTUSVTUFVMDQK-UHFFFAOYSA-N,3637.0,This molecule is a commonly used oral antihypertensive agent that acts by inducing peripheral vasodilation. This molecule has been linked to several forms of acute liver injury as well as a lupus-like syndrome.,CHEMBL276832,,
+[C][N][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl],C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,JZUFKLXOESDKRF-UHFFFAOYSA-N,3639.0,"Crystals or white powder. (NTP, 1992), This molecule is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound., This molecule is the most commonly prescribed thiazide diuretic. It is indicated to treat edema and hypertension. This molecule use is common but declining in favour of angiotensin converting enzyme inhibitors. Many combination products are available containing hydrochlorothiazide and angiotensin converting enzyme inhibitors or angiotensin II receptor blockers.  This molecule was granted FDA approval on 12 February 1959., This molecule is a Thiazide Diuretic. The physiologic effect of hydrochlorothiazide is by means of Increased Diuresis., This molecule is a short acting thiazide diuretic. This molecule (HCTZ) is widely used to treat hypertension and edema. This agent's metabolite appears to preferentially bind to and accumulate in red blood cells. This agent is primarily excreted by the kidneys., A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.",CHEMBL435,,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch2][Ring1][Branch2][C][C][Branch2][Ring1][C][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O],CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,JYGXADMDTFJGBT-UHFFFAOYSA-N,3640.0,This molecule is a 21-hydroxy steroid.,CHEMBL1730629,,
+[C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][Branch1][Branch2][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][C][O],CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,BMCQMVFGOVHVNG-UHFFFAOYSA-N,,,CHEMBL1434261,,
+[C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2],C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,1,0,1,0,1,0,DMDGGSIALPNSEE-UHFFFAOYSA-N,3647.0,"This molecule is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide., A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p822), This molecule is a Thiazide Diuretic. The physiologic effect of hydroflumethiazide is by means of Increased Diuresis., This molecule is an intermediate-acting benzothiadiazine sulfonamide derivative belonging to the class of the thiazide diuretics.",CHEMBL1763,,
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][Ring1][=N][C][=Branch1][C][=O][C][C][Ring1][S],CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,WVLOADHCBXTIJK-UHFFFAOYSA-N,3648.0,This molecule is a morphinane alkaloid.,,CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,
+[C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][Cl][C][C][O],CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,0,1,1,0,0,1,1,1,1,XXSMGPRMXLTPCZ-UHFFFAOYSA-N,3652.0,This molecule is a derivative of chloroquine that has both antimalarial and antiinflammatory activities and is now most often used as an antirheumatologic agent in systemic lupus erythematosis and rheumatoid arthritis. This molecule therapy has not been associated with liver function abnormalities and is an extremely rare cause of clinically apparent acute liver injury.,CHEMBL1535,,
+[C][=Branch1][C][=O][Branch1][C][N][N][O],C(=O)(N)NO,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,VSNHCAURESNICA-UHFFFAOYSA-N,3657.0,"This molecule appears as odorless or almost odorless white to off-white crystalline solid. Tasteless. (NTP, 1992)",CHEMBL467,,
+[C][C][N][Branch1][N][C][C][N][Ring1][=Branch1][C][C][O][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,1,1,ZQDWXGKKHFNSQK-UHFFFAOYSA-N,3658.0,"This molecule is a first generation antihistamine that is used largely for symptoms of itching, nausea, anxiety and tension. This molecule has not been linked to instances of clinically apparent acute liver injury.",CHEMBL896,,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RKUNBYITZUJHSG-UHFFFAOYSA-N,3661.0,This molecule is a tropane alkaloid.,CHEMBL9751,,2282.0
+[C][C][C][N][Branch2][Ring1][Ring1][C][C][O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1].[C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][Branch1][C][I][I].[Na+1],CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C(S(=O)(=O)[O-])(I)I.[Na+],1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,MIXCUJKCXRNYFM-UHFFFAOYSA-M,71306834.0,Interferon alpha 2b (human leukocyte clone hif-sn 206 protein moiety reduced). A type I interferon consisting of 165 amino acid residues with arginine in position 23. This protein is produced by recombinant DNA technology and resembles interferon secreted by leukocytes. It is used extensively as an antiviral or antineoplastic agent.,,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=S(=O)([O-])C(I)I.[Na+],
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][O],CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,HEFNNWSXXWATRW-UHFFFAOYSA-N,3672.0,"This molecule is a commonly used nonsteroidal antiinflammatory (NSAID) drug which is available both by prescription and over-the-counter. This molecule is considered to be among the safest NSAIDs and is generally well tolerated but can, nevertheless, rarely cause clinically apparent and serious acute liver injury.",CHEMBL521,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][N],C1=CC=C(C=C1)CCNN,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,RMUCZJUITONUFY-UHFFFAOYSA-N,3675.0,This molecule is a monoamine oxidase inhibitor (MAO inhibitor) used in therapy of moderate-to-severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL1089,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C],CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,NNJVILVZKWQKPM-UHFFFAOYSA-N,3676.0,"This molecule is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It is functionally related to a glycinamide.",CHEMBL79,,
+[C][C][C][Branch2][Branch1][S][C][Branch2][Branch1][O][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Ring2][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][C][O][N][O],CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O,1,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,1,1,0,0,1,0,0,1,1,1,XDXDZDZNSLXDNA-UHFFFAOYSA-N,,,CHEMBL1974170,,
+[C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Ring2][O][C][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][I][C][O][O],C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,XQFRJNBWHJMXHO-UHFFFAOYSA-N,6419973.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL268690,,
+[C][C][N][Branch1][#C][P][=Branch1][C][=O][Branch1][Branch1][O][C][Ring1][#Branch1][N][C][C][Cl][C][C][Cl],C1CN(P(=O)(OC1)NCCCl)CCCl,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,HOMGKSMUEGBAAB-UHFFFAOYSA-N,3690.0,"This molecule is a parenterally administered alkylating agent similar to cyclophosphamide that is used in the treatment of several forms of cancer including lymphomas, sarcoma and advanced forms of solid organ cancer such as breast, testicular, ovarian, gastric and lung cancer. This molecule therapy is associated with minor transient serum enzyme elevations and has been linked to cases of acute liver injury, including acute cholestatic hepatitis and veno-occlusive disease.",CHEMBL1024,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BCGWQEUPMDMJNV-UHFFFAOYSA-N,3696.0,This molecule is a tricyclic antidepressant that continues to be widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL11,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N],CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,NDDAHWYSQHTHNT-UHFFFAOYSA-N,3702.0,"This molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It is functionally related to a benzamide.",CHEMBL406,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring2][=C][C][C][N][Ring1][=Branch1][C][C][Branch2][Ring2][Ring1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][O][C][C][=C][N][=C][C][=C][Ring1][=Branch1],CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,CBVCZFGXHXORBI-UHFFFAOYSA-N,5362440.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and mild elevations in indirect bilirubin concentration. This molecule is a rare cause of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, antiretroviral therapy with indinavir may result in an exacerbation of the underlying chronic hepatitis B or C.",,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][N],C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,UVSMNLNDYGZFPF-UHFFFAOYSA-N,134780.0,"This molecule is an immunomodulatory and antineoplastic agent that is used in the therapy of multiple myeloma. This molecule, like the structurally related agents thalidomide and lenalidomide, is associated with a low rate of serum aminotransferase elevations during therapy and has been implicated in causing rare instances of clinically apparent liver injury which can be severe.",CHEMBL43452,,
+[C][C@H1][Branch2][Ring1][=N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][C@H1][C@H1][Branch2][Ring1][Ring2][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F,0,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ATALOFNDEOCMKK-BYYRLHKVSA-N,135554441.0,This molecule is a member of morpholines.,,CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][N],CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,ZSBOMTDTBDDKMP-UHFFFAOYSA-N,11450633.0,"This molecule is a dipeptidyl peptidase-4 (DPP-4) inhibitor which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other oral hypoglycemic agents. This molecule has been reported to cause liver injury, but the characteristics and details of the injury have not been defined in the published literature.",,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,
+[C][C][=C][Branch2][Ring2][C][C][=C][Branch2][Ring1][Ring1][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=Branch1][Ring2][=C][Ring1][S][O][C][C][C][=Branch1][C][=O][O],CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715.0,"Crystals. (NTP, 1992)",CHEMBL6,,
+[C][C][=Branch1][C][=O][N][Branch2][Branch1][#C][C][C][Branch2][Branch1][=Branch2][C][N][Branch2][Ring2][#C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][C][O][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I],CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,NBQNWMBBSKPBAY-UHFFFAOYSA-N,3724.0,"This molecule is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.",CHEMBL1200507,,
+[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][Ring1][C][O][O][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I],CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,0,0,0,1,1,1,1,0,1,0,0,1,1,0,1,0,1,0,0,1,1,1,0,0,1,1,1,NTHXOOBQLCIOLC-UHFFFAOYSA-N,3730.0,"This molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.",CHEMBL1200455,,
+[C][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][I][O],CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,XQZXYNRDCRIARQ-UHFFFAOYSA-N,,,CHEMBL4759972,,
+[C][N][Branch1][Branch2][C][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][N][C][=Branch1][C][=O][C][O][C][I],CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,0,0,0,1,1,1,1,0,1,1,0,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,DGAIEPBNLOQYER-UHFFFAOYSA-N,3736.0,"This molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It is functionally related to an isophthalamide and a glycerol.",CHEMBL1725,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][I][C][=Branch1][C][=O][N][C][I],CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,UXIGWFXRQKWHHA-UHFFFAOYSA-N,3737.0,This molecule is an organic molecular entity.,CHEMBL1201300,,
+[C][N][Branch2][Branch1][#Branch1][C][=C][Branch2][Ring2][P][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][O][I],CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I,1,1,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,XUHXFSYUBXNTHU-UHFFFAOYSA-N,3738.0,This molecule is an organic molecular entity.,CHEMBL1200555,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][O][C][O].[C][N][C][C@@H1][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][O].[Cl],CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O.CNC[C@@H](C1=CC(=CC=C1)O)O.Cl,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,ZNXXCLVUNMDLNR-UQLUPRNYSA-N,,,,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.CNCC(O)c1cccc(O)c1.Cl,
+[C][Branch1][Ring1][C][O][N][Branch2][Ring2][#C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][C][O],C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,AMDBBAQNWSUWGN-UHFFFAOYSA-N,3741.0,This molecule is an amidobenzoic acid.,CHEMBL1200614,,
+[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch2][=Branch1][Ring1][C][=Branch2][Branch1][=Branch2][=C][Branch2][Branch1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][N][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][I][C][=Branch1][C][=O][N][C][C][O][I][I][C][=Branch1][C][=O][N][C][I],CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,TYYBFXNZMFNZJT-UHFFFAOYSA-N,3742.0,"This molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.",CHEMBL1201291,,
+[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][Ring1][C][O][O][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][O][I],CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I,1,1,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,0,1,0,1,1,1,0,UUMLTINZBQPNGF-UHFFFAOYSA-N,3743.0,This molecule is an amidobenzoic acid.,CHEMBL1201075,,
+[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[N-1][=O].[Fe],[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe],0,0,0,1,1,1,1,0,0,0,0,1,1,0,1,0,1,0,0,0,1,0,0,1,1,1,0,UIBVHZWNUQLZQQ-UHFFFAOYSA-N,11947681.0,"cid is 11947681,compound_name is Iron;nitroxyl anion;pentacyanide,cid_paras is 11947681,Molecular_Weight is 215.94,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 0,Exact_Mass is 215.948294,Monoisotopic_Mass is 215.948294,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -6,Complexity is 12,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 7,Compound_Is_Canonicalized is Yes",,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe].[N-]=O,
+[C][C][Branch1][C][C][N+1][Branch2][Ring1][S][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,0,0,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,1,1,1,1,0,OEXHQOGQTVQTAT-UHFFFAOYSA-N,3746.0,This molecule is a tropane alkaloid.,CHEMBL1615433,,
+[B][Branch2][Ring2][Branch2][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][Branch1][C][O][O],B([C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,GXJABQQUPOEUTA-NVXWUHKLSA-N,,,CHEMBL1530,,161471.0
+[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1],CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,YOSHYTLCDANDAN-UHFFFAOYSA-N,3749.0,This molecule is an angiotensin II receptor blocker used alone or in combination with other agents in the therapy of hypertension and diabetic nephropathy. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1513,,
+[C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][C][N][C][Ring1][Branch1][=C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][O][C][=Branch1][C][=O][C][Ring1][=Branch2][Branch1][Ring1][C][C][O][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7,1,1,0,1,1,1,1,0,1,0,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,UWKQSNNFCGGAFS-UHFFFAOYSA-N,3750.0,This molecule is a pyranoindolizinoquinoline.,CHEMBL10456,,2776.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6,0,0,0,0,0,0,1,1,1,1,1,1,1,0,1,0,1,1,1,0,0,0,1,0,0,1,1,XLXSAKCOAKORKW-UHFFFAOYSA-N,36523.0,This molecule is another name for gonadotropin-releasing hormone (GnRH). It is a synthetic decapeptide prepared using solid phase peptide synthesis. GnRH is responsible for the release of follicle stimulating hormone and leutinizing hormone from the anterior pituitary.,,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C].[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O],CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,1,VZPXFHVJUUSVLH-MYXGOWFTSA-N,28332.0,"This molecule is a synthetic diphenyl propionate derivative structurally related to methadone, This molecule acts as a central narcotic and analgesic agent by interaction with mu opioid receptors, but with less selectivity then morphine. The dextro-isomer has analgesic effect, while the levo-isomer exerts an antitussive effect. The napsylate salt allows better dosage formulation than the hydrochloride salt. (NCI04)",CHEMBL4303291,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1,
+[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2,0,0,0,1,0,0,1,0,0,1,0,1,1,0,1,0,1,0,0,0,1,1,0,0,1,1,1,XKFPYPQQHFEXRZ-UHFFFAOYSA-N,3759.0,This molecule is a monoamine oxidase inhibitor (MAO inhibitor) used in therapy of severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL1201168,,
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][#Branch1][O][C][Branch1][C][F][F][Cl],C(C(F)(F)F)(OC(F)F)Cl,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,PIWKPBJCKXDKJR-UHFFFAOYSA-N,3763.0,This molecule is a commonly used inhalational anesthetic and has an excellent safety record. This molecule has been linked to rare instances of severe acute liver injury resembling halothane induced liver injury in small case series and individual case reports.,CHEMBL1256,,
+[C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N],C1=CN=CC=C1C(=O)NN,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,1,1,QRXWMOHMRWLFEY-UHFFFAOYSA-N,3767.0,"This molecule appears as odorless colorless or white crystals or white crystalline powder. Taste is slightly sweet at first and then bitter. pH (1% aqueous solution) 5.5-6.5. pH (5% aqueous solution) 6-8. (NTP, 1992)",CHEMBL64,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][Ring1][Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][O],CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O,0,1,0,1,0,1,0,0,1,0,0,1,0,0,1,0,1,1,1,1,1,0,0,0,0,1,1,XXUPXHKCPIKWLR-UHFFFAOYSA-N,5282175.0,"This molecule is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It is functionally related to an unoprostone.",,CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C,
+[C][C][Branch1][C][C][N][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O],CC(C)NCC(C1=CC(=C(C=C1)O)O)O,0,0,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,JWZZKOKVBUJMES-UHFFFAOYSA-N,3779.0,"This molecule is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.",CHEMBL434,,
+[C][C][Branch2][Ring1][Branch1][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][Branch1][C][O][Ring1][=Branch1][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-],0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,1,1,0,MOYKHGMNXAOIAT-UHFFFAOYSA-N,13019152.0,This molecule is a glucitol derivative.,CHEMBL250009,,
+[C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][Br][O][C][C][C][O][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][Br].[C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][O],C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,BZACJASHKPPTKX-UHFFFAOYSA-N,,,CHEMBL3277938,,
+[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O],CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,0,1,0,0,0,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,BMUKKTUHUDJSNZ-UHFFFAOYSA-N,3783.0,This molecule is an alkylbenzene.,CHEMBL1197051,,
+[C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][C][=C][C][=N][O][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O][C],CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,0,HMJIYCCIJYRONP-UHFFFAOYSA-N,3784.0,"This molecule is a second generation calcium channel blocker that is used to treat hypertension. This molecule is associated with a low rate of serum enzyme elevations during therapy, but has not been linked convincingly to instances of clinically apparent liver injury.",CHEMBL1648,,
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][O][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,VHVPQPYKVGDNFY-UHFFFAOYSA-N,3793.0,This molecule is a member of piperazines.,CHEMBL64391,,33117.0
+[C][C][#C][C][N][C][=C][Branch1][S][N][=C][Ring1][Branch1][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][N][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][S][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][C],CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C,0,1,0,0,1,1,1,0,1,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,LTXREWYXXSTFRX-QGZVFWFLSA-N,10096344.0,"This molecule is a dipeptidyl peptidase-4 (DPP-4) inhibitor which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other oral hypoglycemic agents. This molecule has been linked to rare instances of clinically apparent liver injury.",CHEMBL237500,,
+[C][N][C][Branch1][=Branch2][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CNC1(CCCCC1=O)C2=CC=CC=C2Cl,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,YQEZLKZALYSWHR-UHFFFAOYSA-N,3821.0,"This molecule is a parenterally administered, general anesthetic used largely for short term diagnostic and surgical procedures, but which has been limited in use because of its psychological side effects including vivid hallucinations, agitation and confusion. This molecule also has major abuse potential and is used illicitly as a recreational drug. Long term ketamine use can cause inflammation and irritation to the urinary bladder and urethra, and similar changes have recently been described in the biliary tract, resulting in an acute or chronic cholestatic liver injury that can resemble sclerosing cholangitis.",CHEMBL742,,
+[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][O][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,0,0,0,1,1,1,XMAYWYJOQHXEEK-UHFFFAOYSA-N,3823.0,This molecule is an imidazole fungicidal agent with a very broad spectrum of activity against many fungal species that is used for treatment of superficial and systemic fungal infections. This molecule is a well documented cause of clinically apparent acute drug induced liver injury and is no longer recommended as a first line antifungal agent.,CHEMBL157101,,
+[C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,DKYWVDODHFEZIM-UHFFFAOYSA-N,3825.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in treatment of acute pain and chronic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL571,,
+[NH1+1][=Branch1][C][=O][O-1].[Na+1],[NH+](=O)[O-].[Na+],0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,1,0,KXHDMMFHTQZSJL-UHFFFAOYSA-N,,,,O=[NH+][O-].[Na+],
+[C][N][C][C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][S][C][=C][Ring1][=C][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1,1,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,0,ZCVMWBYGMWKGHF-UHFFFAOYSA-N,3827.0,"Crystals (from ethyl acetate). (NTP, 1992)",CHEMBL534,,
+[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=N][Ring1][Branch1],C1=COC(=C1)CNC2=NC=NC3=C2NC=N3,0,0,0,1,1,0,0,0,1,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,1,QANMHLXAZMSUEX-UHFFFAOYSA-N,3830.0,This molecule is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has a role as a geroprotector and a cytokinin. It is a member of furans and a member of 6-aminopurines.,CHEMBL228792,,
+[C][C@H1][/C][=C][/C][=C][Branch2][Branch2][P][\C][=Branch1][C][=O][N][C][=C][Branch2][Branch2][=Branch1][C][=C][Branch2][#Branch1][S][C][=Branch2][#Branch1][O][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][\-Ring1][O][=C][/N][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@][Branch1][Branch1][O][Ring2][Ring1][#Branch1][Branch2][Ring2][#Branch2][O][/C][=C][/C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring2][=C][O][C][O][C][O][C][=Branch1][C][=O][C][C][O][C][C][C][O][O][/C],C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C6CCCC6)C(=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,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,RISDZDVHYCURHD-QLWTZYDESA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][C][Branch2][Ring2][=Branch2][C][N][C][C][N][Branch2][Ring1][O][C][C][N][Branch1][S][C][C][N][Branch1][Branch1][C][C][Ring1][N][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][O].[Gd+3],CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3],0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,DPNNNPAKRZOSMO-UHFFFAOYSA-K,60714.0,"This molecule provides contrast enhancement of the brain, spine and surrounding tissues resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to cause a disruption of the normal blood brain barrier. This molecule can also be used for whole body contrast enhanced MRI including the head, neck, liver, breast, musculoskeletal system and soft tissue pathologies. n MRI, visualization of normal and pathological brain tissue depends in part on variations in the radiofrequency signal intensity that occur with changes in proton density, alteration of the T1, and variation in T2. When placed in a magnetic field, gadoteridol shortens the T1 relaxation time in tissues where it accumulates. Abnormal vascularity or disruption of the blood-brain barrier allows accumulation of gadoteridol in lesions such as neoplasms, abscesses, and subacute infarcts.",,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O],C1=CC=C(C=C1)CC(C(=O)O)O,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,VOXXWSYKYCBWHO-UHFFFAOYSA-N,3848.0,This molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.,CHEMBL1778420,,
+[C][C@H1][Branch3][Ring1][Branch2][C][C@@H1][Branch3][Ring1][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][O].[C][C][=Branch1][C][=O][O],C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)N)O.CC(=O)O,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,1,1,0,GCHUIMDVRMNWQE-ZJWADALWSA-N,,,,CC(=O)O.CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(=O)NC(C(N)=O)C(C)C,
+[C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=S][N][=C][Branch1][Ring2][N][Ring1][Branch2][N],C1=NC2=C(N1)C(=S)N=C(N2)N,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,"This molecule appears as odorless or almost odorless pale yellow crystalline powder. (NTP, 1992)",CHEMBL727,,
+[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][O],CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,1,1,0,1,1,1,0,SGUAFYQXFOLMHL-UHFFFAOYSA-N,3869.0,"This molecule is an antihypertensive agent with both alpha- and beta-adrenergic receptor blocking activity. This molecule has been linked to several cases of clinically apparent drug induced liver disease, some of which have been severe and even fatal.",CHEMBL429,,
+[C][Branch2][Ring2][O][C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][S][C][Branch2][Ring1][O][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch1][=C][O][C][Branch1][Branch1][C][Ring1][Branch1][O][Branch1][Ring1][C][O][O][C][O][O][O][O][O],C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,JCQLYHFGKNRPGE-UHFFFAOYSA-N,3872.0,"This molecule is a disaccharide (sugar) synthesized from fructose and galactose, This molecule is used to treat constipation and some liver diseases. Nondigestible in mammals, lactulose passes unabsorbed down to the large intestine where resident bacteria consume it and produce lactic, acetic, and formic acids, which draw fluid into the bowel to soften the stool (laxative effect). Acidification of the colon contents attracts ammonia from the bloodstream, assisting stool excretion; helpful in liver failure when ammonia cannot be detoxified. (NCI04)",CHEMBL58143,,
+[C][C][Branch1][#Branch2][O][C][Branch1][Ring2][S][Ring1][Branch1][C][O][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N],C1C(OC(S1)CO)N2C=CC(=NC2=O)N,1,1,0,1,1,1,1,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,JTEGQNOMFQHVDC-UHFFFAOYSA-N,,,,Nc1ccn(C2CSC(CO)O2)c(=O)n1,
+[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][=C][Branch1][#Branch2][N][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][N][N],C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,PYZRQGJRPPTADH-UHFFFAOYSA-N,3878.0,"This molecule is a widely used antiseizure medication that is a rare but well known cause of idiosyncratic liver injury, that can be severe and even fatal., This molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a geroprotector. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene., This molecule is an antiepileptic drug belonging in the phenyltriazine class. It is used in the treatment of both epilepsy and as a mood stabilizer in bipolar disorder. This molecule is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. It is approved for use in more than 30 countries.  This molecule has relatively few side-effects and does not require laboratory monitoring. While it is indicated for epilepsy and bipolar disorders, there is evidence that lamotrigine could have some clinical efficacy in certain neuropathic pain states., This molecule is an Anti-epileptic Agent and Mood Stabilizer. The mechanism of action of lamotrigine is as an Organic Cation Transporter 2 Inhibitor and Dihydrofolate Reductase Inhibitor. The physiologic effect of lamotrigine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a synthetic phenyltriazine with antiepileptic and analgesic properties.  This molecule enhances the action of gamma-aminobutyric acid, an inhibitory neurotransmitter, which may result in a reduction of pain-related transmission of signals along nerve fibers. This agent may also inhibit voltage-gated sodium channels, suppress glutamate release, and inhibit serotonin reuptake. (NCI04), This molecule is an anticonvulsant drug used in the treatment of epilepsy and bipolar disorder. For epilepsy it is used to treat partial seizures, primary and secondary tonic-clonic seizures, and seizures associated with Lennox-Gastaut syndrome. This molecule also acts as a mood stabilizer. It is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. Chemically unrelated to other anticonvulsants, lamotrigine has relatively few side-effects and does not require blood monitoring. The exact way lamotrigine works is unknown.",CHEMBL741,,
+[C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F],CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,MJIHNNLFOKEZEW-UHFFFAOYSA-N,3883.0,"This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity which is widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. Dexlansoprazole is an isomer of lansoprazole that has a similar spectrum of activity and toxicities. This molecule therapy is associated with a low rate of transient and asymptomatic serum aminotransferase elevations and is a reported, but very rare cause of clinically apparent liver injury.",CHEMBL480,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][C][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][Ring1][Branch1][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][O],CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O,1,0,0,1,0,1,0,0,0,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,0,GGXICVAJURFBLW-UHFFFAOYSA-N,,,,CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1,
+[C][C][=C][Branch1][=Branch1][C][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,VHOGYURTWQBHIL-UHFFFAOYSA-N,3899.0,This molecule is an immunomodulatory agent used in the therapy of rheumatoid arthritis and psoriatic arthritis. This molecule therapy is associated with frequent elevations in serum aminotransferase levels and with rare instances of clinically apparent acute liver injury which can be severe and even fatal.,CHEMBL960,,
+[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][=N][C][=N][Ring1][Branch1],C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HPJKCIUCZWXJDR-UHFFFAOYSA-N,3902.0,"This molecule is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer, usually after resection and after failure of tamoxifen. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury., This molecule is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor., This molecule is an oral non-steroidal type II aromatase inhibitor first described in the literature in 1990. It is a third generation aromatase inhibitor like [exemestane] and [anastrozole], meaning it does not significantly affect cortisol, aldosterone, and thyroxine.  Letrozole was granted FDA approval on 25 July 1997., This molecule is an Aromatase Inhibitor. The mechanism of action of letrozole is as an Aromatase Inhibitor., This molecule is a nonsteroidal inhibitor of estrogen synthesis with antineoplastic activity. As a third-generation aromatase inhibitor, letrozole selectively and reversibly inhibits aromatase, which may result in growth inhibition of estrogen-dependent breast cancer cells. Aromatase, a cytochrome P-450 enzyme localized to the endoplasmic reticulum of the cell and found in many tissues including those of the premenopausal ovary, liver, and breast, catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis., This molecule is an oral non-steroidal aromatase inhibitor that has been introduced for the adjuvant treatment of hormonally-responsive breast cancer. Estrogens are produced by the conversion of androgens through the activity of the aromatase enzyme. Letrozole blocks production of estrogens in this way by competitive, reversible binding to the heme of its cytochrome P450 unit. The action is specific, and letrozole does not reduce production of mineralo- or corticosteroids. In contrast, the antiestrogenic action of tamoxifen, the major medical therapy prior to the arrival of aromatase inhibitors, is due to its interfering with the estrogen receptor, rather than inhibiting estrogen production. Letrozole is approved by the United States Food and Drug Administration (FDA) for the treatment of local or metastatic breast cancer that is hormone receptor positive or has an unknown receptor status in postmenopausal women. Side effects include signs and symptoms of hypoestrogenism. There is concern that long term use may lead to osteoporosis, which is why prescriptions of Letrozole are often accompanied by prescriptions of osteoporosis-fighting medication such as Fosamax. Letrozole has shown to reduce estrogen levels by 98 percent while raising testosterone levels. The anti-estrogen action of letrozole is preferred by athletes and bodybuilders for use during a steroid cycle to reduce bloating due to excess water retention and prevent the formation of gynecomastia related breast tissue that is a side effect of some anabolic steroids. Usage above 2.5 mg/day is known to potentially temporarily kill sex drive. Above 5mg/day for extended periods may cause kidney problems. Letrozole has also been shown to delay the fusing of the growth plates in adolescents. This may boost the effectiveness of growth hormone, and thus Letrozole is used to treat adolescents and children with short stature.",CHEMBL1444,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][Branch2][Ring2][O][C][C][C][Ring1][Branch1][Branch2][Ring2][C][C][C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C][Ring1][=Branch1][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring1][O][C][F][F][O][C][O][C][Branch1][Branch1][O][Ring2][Ring1][#Branch2][Branch1][C][C][C],CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,0,1,0,1,1,0,1,0,0,0,1,0,WJOHZNCJWYWUJD-UHFFFAOYSA-N,,,,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,
+[Li+1],[Li+],0,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,0,1,1,0,1,1,1,1,HBBGRARXTFLTSG-UHFFFAOYSA-N,28486.0,"This molecule is a monovalent inorganic cation, a monoatomic monocation and an alkali metal cation.",CHEMBL1234004,,
+[C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,GFIJNRVAKGFPGQ-UHFFFAOYSA-N,,,,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O][O],CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O,0,1,0,1,0,0,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,IXHBTMCLRNMKHZ-UHFFFAOYSA-N,3914.0,"This molecule is a naphthalenone. It is a conjugate base of a (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+).",CHEMBL293030,,
+[C][C][C][N][Branch2][Ring1][Branch1][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,ZCGOMHNNNFPNMX-UHFFFAOYSA-N,54385.0,This molecule is a member of piperidines.,CHEMBL2218900,,
+[C][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C],CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,1,0,VRQVVMDWGGWHTJ-UHFFFAOYSA-N,72287.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.",CHEMBL22987,,
+[C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O,1,0,0,1,0,1,1,1,0,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,JAQUASYNZVUNQP-UHFFFAOYSA-N,,,CHEMBL20803,,
+[Ra],[Ra],0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,HCWPIIXVSYCSAN-UHFFFAOYSA-N,6328144.0,"This molecule is a naturally occurring silvery-white radioactive metal that can exist in several forms called isotopes. This molecule is formed when uranium and thorium break down in the environment. Uranium and thorium are found in small amounts in most rocks and soil. Two of the main radium isotopes found in the environment are radium-226 and radium-228. This molecule undergoes radioactive decay. It divides into two parts-one part is called radiation and the other part is called a daughter. The daughter, like radium, is not stable, and it also divides into radiation and another daughter. The dividing of daughters continues until a stable, nonradioactive daughter is formed. During the decay process, alpha, beta, and gamma radiation are released. Alpha particles can travel only a short distance and cannot travel through your skin. Beta particles can penetrate through your skin, but they cannot go all the way through your body. Gamma radiation can go all the way through your body. This molecule has been used as a radiation source for treating cancer, in radiography of metals, and combined with other metals as a neutron source for research and radiation instrument calibration. Until the 1960s, radium was a component of the luminous paints used for watch and clock dials, intrument panels in airplanes, military instruments, and compasses.",CHEMBL4300465,,
+[C][C][C][C][C][C][Branch1][Branch2][N][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][S][C][O][O][O][C][Branch1][C][C][O],CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O,1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,0,1,0,1,1,0,0,OJMMVQQUTAEWLP-UHFFFAOYSA-N,3928.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,
+[C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=Branch1][S][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][F],CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,TYZROVQLWOKYKF-UHFFFAOYSA-N,3929.0,This molecule is a member of morpholines.,CHEMBL191283,,
+[C][C][C][Branch2][Ring2][=Branch1][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,RLAWWYSOJDYHDC-UHFFFAOYSA-N,5362119.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor widely used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury that can be severe and even fatal.,CHEMBL105890,,63576.0
+[C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=S][N][=C][N][Ring1][Branch2],C1=NC2=C(N1)C(=S)N=CN2,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,0,GLVAUDGFNGKCSF-UHFFFAOYSA-N,667490.0,"This molecule is a purine analogue that is effective both as an anticancer and an immunosuppressive agent, and is used to treat leukemia and autoimmune diseases as a corticosteroid-sparing agent. Mercaptopurine therapy is associated with a high rate of serum aminotransferase elevations which can be accompanied by jaundice. In addition, mercaptopurine has been linked to instances of clinically apparent acute liver injury and long term therapy to nodular regenerative hyperplasia.",CHEMBL1425,,
+[Li+1].[OH1-1],[Li+].[OH-],0,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,0,1,1,0,1,1,1,1,WMFOQBRAJBCJND-UHFFFAOYSA-M,3939.0,"This molecule appears as a clear to water-white liquid which may have a pungent odor. Contact may cause severe irritation to skin, eyes, and mucous membranes. It may be toxic by ingestion, inhalation and skin absorption. It is used to make other chemicals.",,[Li+].[OH-],
+[C][C][N][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][O][F][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][F][C][=Branch1][C][=O][O],CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZEKZLJVOYLTDKK-UHFFFAOYSA-N,3948.0,"This molecule is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL561,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O],C1CCC(CC1)NC(=O)N(CCCl)N=O,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,GQYIWUVLTXOXAJ-UHFFFAOYSA-N,3950.0,"This molecule is an orally administered alkylating agent used alone and in combination with other antineoplastic agents in the treatment of several malignancies including Hodgkin disease, lymphoma, and brain cancer. This molecule therapy is associated with minor transient serum enzyme elevations and has been linked to rare cases of clinically apparent acute liver injury.",CHEMBL514,,
+[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][Branch1][O][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O][O],C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO)O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,0,KXSPLNAXPMVUEC-NCOIDOBVSA-N,102258.0,This molecule is a nucleobase-containing molecular entity.,,O=c1ccn(C2OC(COP(=O)(O)OC3C(CO)OC(n4ccc(=O)[nH]c4=O)C3O)C(O)C2O)c(=O)[nH]1,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][O][=C][C][=C][Branch1][=N][C][C][C][=C][Ring1][#Branch1][N][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=C][Cl][C][C][Ring2][Ring1][=Branch1],CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,0,JCCNYMKQOSZNPW-UHFFFAOYSA-N,3957.0,"This molecule is a benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. It has a role as a geroprotector, a H1-receptor antagonist, an anti-allergic agent and a cholinergic antagonist. It is an ethyl ester, a N-acylpiperidine, a tertiary carboxamide, an organochlorine compound and a benzocycloheptapyridine. It is functionally related to a desloratadine.",CHEMBL998,,
+[C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][Cl],C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DIWRORZWFLOCLC-UHFFFAOYSA-N,3958.0,"This molecule is an orally available benzodiazepine used widely in the therapy of anxiety and as a liquid solution as therapy of status epilepticus and for preoperative sedation. As with most benzodiazepines, lorazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and a single case of clinically apparent liver injury from lorazepam has been reported in the literature despite its wide scale use for several decades., This molecule is a benzodiazepine., This molecule is a short-acting and rapidly cleared benzodiazepine used commonly as a sedative and anxiolytic. It was developed by DJ Richards, presented and marketed initially by Wyeth Pharmaceuticals in the USA in 1977. The first historic FDA label approval is reported in 1985 by the company Mutual Pharm., This molecule is a Benzodiazepine., This molecule is a benzodiazepine with anxiolytic, anti-anxiety, anticonvulsant, anti-emetic and sedative properties. This molecule enhances the effect of the inhibitory neurotransmitter gamma-aminobutyric acid on the GABA receptors by binding to a site that is distinct from the GABA binding site in the central nervous system. This leads to an increase in chloride channel opening events, a facilitation of chloride ion conductance, membrane hyperpolarization, and eventually inhibition of the transmission of nerve signals, thereby decreasing nervous excitation., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine used as an anti-anxiety agent with few side effects. It also has hypnotic, anticonvulsant, and considerable sedative properties and has been proposed as a preanesthetic agent. [PubChem]This molecule binds to an allosteric site on GABA-A receptors, which are pentameric ionotropic receptors in the CNS. Binding potentiates the effects of the inhibitory neurotransmitter GABA, which upon binding opens the chloride channel in the receptor, allowing chloride influx and causing hyperpolerization of the neuron.",CHEMBL580,,
+[C][C][C][C][C][=N][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][O][Cl],CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,3961.0,This molecule is an angiotensin II receptor blocker used in the therapy of hypertension and diabetic nephropathy. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL191,,
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch2][Ring1][P][C][=C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][#Branch1][O][C],CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,0,1,1,0,1,1,PCZOHLXUXFIOCF-UHFFFAOYSA-N,3962.0,This molecule is a natural product found in Aspergillus terreus with data available.,CHEMBL3186637,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,XJGVXQDUIWGIRW-UHFFFAOYSA-N,3964.0,This molecule is a conventional antipsychotic used in the therapy of schizophrenia. This molecule therapy is commonly associated with minor serum aminotransferase elevations and in very rare instances has been linked to clinically apparent acute liver injury.,CHEMBL831,,
+[C][C][C][C][=N][C][=Branch2][Branch1][Branch1][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O].[C][N][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl],CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,CJPRWUSPLWISJM-UHFFFAOYSA-N,,,,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,
+[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O].[Cl-1],COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-],0,0,0,1,1,0,1,0,1,0,0,1,0,1,1,0,1,1,1,1,0,0,0,0,1,1,1,KQIKOUUKQBTQBE-UHFFFAOYSA-N,,,CHEMBL592005,,209548.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1],C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4,0,1,0,1,1,1,1,0,0,0,0,1,0,0,0,0,0,0,1,1,1,0,0,1,0,1,1,PRMWGUBFXWROHD-UHFFFAOYSA-N,9924495.0,"This molecule is glutamate receptor antagonist that is used as an anticonvulsant in the therapy of partial onset seizures. This molecule has not been associated with serum aminotransferase elevations during therapy, and clinically apparent liver injury from perampanel has yet to be reported and must be rare, if it occurs at all.",CHEMBL1214124,,
+[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N],C1=CC(=CC=C1CN)S(=O)(=O)N,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,1,0,1,0,0,0,0,0,1,1,TYMRLRRVMHJFTF-UHFFFAOYSA-N,3998.0,This molecule is an aromatic amine.,CHEMBL419,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,JXSJBGJIGXNWCI-UHFFFAOYSA-N,4004.0,"This molecule is an insecticide that does not occur naturally. Pure malathion is a colorless liquid, and technical-grade malathion, which contains >90% malathion and impurities in a solvent, is a brownish-yellow liquid that smells like garlic. This molecule is used to kill insects on farm crops and in gardens, to treat lice on humans, and to treat fleas on pets. This molecule is also used to kill mosquitos and Mediterranean fruit flies on (medflies) in large outdoor areas.",CHEMBL1200468,,
+[C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,1,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,QSLMDECMDJKHMQ-UHFFFAOYSA-N,4011.0,This molecule is a member of anthracenes.,CHEMBL21731,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][O][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][O][C][C][#N][O][C],CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC,1,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,0,1,1,0,1,0,1,1,1,1,UBPYILGKFZZVDX-UHFFFAOYSA-N,5328940.0,This molecule is a dual kinase inhibitor of both the BCR-ABL and Src tyrosine kinases and is used in the therapy of Philadelphia chromosome-positive chronic myelogenous leukemia. This molecule therapy is associated with transient elevations in serum aminotransferase and bilirubin levels and rare instances of clinically apparent acute liver injury.,CHEMBL288441,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3,1,0,0,0,0,0,1,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,1,OPXLLQIJSORQAM-UHFFFAOYSA-N,4030.0,"This molecule is a white to slightly yellow powder. Pleasant taste. Practically water insoluble. (NTP, 1992), This molecule is an anthelmintic agent used commonly for roundworm (pinworm and hookworm) infections, trichinosis, capillariasis and toxocariasis and other parasitic worm infections. This molecule when given for prolonged periods in high doses has been associated with elevations in serum enzyme levels, and rare instances of acute, clinically apparent liver injury have been linked to its use., This molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole., This molecule is an Anthelmintic., This molecule is a synthetic benzimidazole derivate and anthelmintic agent. This molecule interferes with the reproduction and survival of helminths by inhibiting the formation of their cytoplasmic microtubules, thereby selectively and irreversibly blocking glucose uptake. This results in a depletion of glycogen stores and leads to reduced formation of ATP required for survival and reproduction of the helminth. This eventually causes the helminths death., This molecule is a natural product found in Aspergillus banksianus with data available.",CHEMBL685,,
+[C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC,0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,VYVKHNNGDFVQGA-UHFFFAOYSA-N,4031.0,This molecule is a methoxybenzoic acid.,CHEMBL282121,,
+[C][C][Branch2][Ring1][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][N][C][C],CC1(C2CCC(C2)C1(C)NC)C,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,0,0,0,1,1,IMYZQPCYWPFTAG-UHFFFAOYSA-N,4032.0,This molecule is a primary aliphatic amine.,CHEMBL267936,,
+[C][N][Branch1][Ring2][C][C][Cl][C][C][Cl],CN(CCCl)CCCl,1,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,1,1,0,1,1,0,1,0,0,1,HAWPXGHAZFHHAD-UHFFFAOYSA-N,4033.0,Mobile liquid; faint odor of herring. Used as a drug for the treatment of cancer. Formerly used as a gas warfare agent.,CHEMBL427,,
+[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,OCJYIGYOJCODJL-UHFFFAOYSA-N,4034.0,This molecule is a first generation antihistamine that is used largely to treat vertigo and motion sickness. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1623,,
+[C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][Cl],CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,1,0,1,1,1,0,SBDNJUWAMKYJOX-UHFFFAOYSA-M,4036.0,This molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.,,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,
+[C][C][O][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],CC1OC2=C(O1)C=C(C=C2)C(C)(C)C,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,QOAMCMUZZWSALB-UHFFFAOYSA-N,,,,CC1Oc2ccc(C(C)(C)C)cc2O1,
+[C][C][C][C][C][Branch2][Ring1][=N][C][C][C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][=C][C][Ring2][Ring1][Branch1][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C],CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,PSGAAPLEWMOORI-UHFFFAOYSA-N,,,,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,
+[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O],CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,0,0,0,1,1,0,JRWZLRBJNMZMFE-UHFFFAOYSA-N,36811.0,"This molecule is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.",CHEMBL926,,
+[C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C,1,1,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HYYBABOKPJLUIN-UHFFFAOYSA-N,4044.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.",CHEMBL686,,
+[C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch2][Ring2][C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O],C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,1,1,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,XEEQGYMUWCZPDN-UHFFFAOYSA-N,4046.0,This molecule is a quinoline derivative used for the prevention and therapy of P. falciparum malaria. This molecule therapy is associated with a low rate of transient and asymptomatic serum enzyme elevations and is a rare cause of clinically apparent acute liver injury.,CHEMBL416956,,
+[C][C][=C][C][C][Branch2][Ring1][=N][C][C][C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][=C][C][Ring2][Ring1][Branch1][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C],CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,0,1,0,0,1,0,1,0,0,1,1,1,1,0,1,0,1,0,1,1,1,1,0,0,1,1,0,RQZAXGRLVPAYTJ-UHFFFAOYSA-N,,,CHEMBL3185830,,
+[C][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][O-1].[Na+1],CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)[O-].[Na+],1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PTCPMRKGGUPNDO-UHFFFAOYSA-M,,,CHEMBL1256873,,
+[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][Branch1][Ring2][C][C][Cl][C][C][Cl],C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,SGDBTWWWUNNDEQ-UHFFFAOYSA-N,4053.0,"Tiny needles (from methanol). (NTP, 1992)",CHEMBL429405,,1024.0
+[C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][Branch1][=C][C][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][#Branch2][N][C],CC12CC3CC(C1)(CC(C3)(C2)N)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,BUGYDGFZZOZRHP-UHFFFAOYSA-N,4054.0,This molecule is an oral N-methyl-D-aspartate glutamate receptor antagonist used in the therapy of Alzheimer disease and dementia. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has only rarely been implicated as a cause of clinically apparent acute liver injury.,CHEMBL807,,
+[C][N+1][Branch2][Ring2][Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C,0,0,0,1,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,0,GKNPSSNBBWDAGH-UHFFFAOYSA-N,4057.0,This molecule is a diarylmethane.,CHEMBL524004,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,XADCESSVHJOZHK-UHFFFAOYSA-N,4058.0,This molecule is a synthetic opioid which has been used widely for therapy of moderate-to-severe pain. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL607,,
+[C][C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,1,0,0,1,1,1,1,0,1,0,1,1,0,0,0,1,1,0,1,1,1,1,0,0,0,1,1,GMHKMTDVRCWUDX-UHFFFAOYSA-N,4060.0,"This molecule is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.",CHEMBL861,,
+[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C],CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,INWLQCZOYSRPNW-UHFFFAOYSA-N,4062.0,"This molecule is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.",CHEMBL1087,,
+[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][C][O][C][=Branch1][C][=O][N],CCCC(C)(COC(=O)N)COC(=O)N,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,NPPQSCRMBWNHMW-UHFFFAOYSA-N,4064.0,"This molecule appears as odorless white crystalline powder. Bitter taste. Solutions in water are neutral or slightly acidic. (NTP, 1992)",CHEMBL979,,
+[C][=C][C][=Branch1][=C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][O],C1=CC(=C(C=C1N)C(=O)O)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,KBOPZPXVLCULAV-UHFFFAOYSA-N,4075.0,"This molecule appears as odorless white to pinkish crystals or purplish-tan powder. Aqueous solutions acidic (pH approximately 4.1 at 0.8 mg/L water). (NTP, 1992)",CHEMBL704,,
+[C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[O].[Gd+3],CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3],0,0,0,1,1,1,1,0,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,XPCLDSMKWNNKOM-UHFFFAOYSA-K,24838310.0,This molecule is the hydrate of gadodiamide. It is a gadolinium coordination entity and a hydrate. It contains a gadodiamide.,,CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Gd+3],
+[C][C][C][N][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC1CNCCC2=C1C=C(C=C2)Cl,0,1,0,1,0,1,1,1,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,XTTZERNUQAFMOF-UHFFFAOYSA-N,10465263.0,"cid is 10465263,compound_name is 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,cid_paras is 10465263,Molecular_Weight is 195.69,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 195.0814771,Monoisotopic_Mass is 195.0814771,Topological_Polar_Surface_Area is 12,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 172,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL181172,,
+[C][C][Branch1][C][C][N][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O],CC(C)NCC(C1=CC(=CC(=C1)O)O)O,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,LMOINURANNBYCM-UHFFFAOYSA-N,4086.0,This molecule is a member of phenylethanolamines.,CHEMBL776,,
+[C][N][Branch1][C][C][C][=Branch1][C][=N][N][=C][Branch1][C][N][N],CN(C)C(=N)N=C(N)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XZWYZXLIPXDOLR-UHFFFAOYSA-N,4091.0,"This molecule is a first line agent for the treatment of type 2 diabetes that can be used alone or in combination with sulfonylureas, thiazolidinediones, incretin-based drugs, sodium glucose cotransporter-2 inhibitors, or other hypoglycemic agents. This molecule has not been linked to serum enzyme elevations during therapy and is an exceeding rare cause of idiosyncratic clinically apparent acute liver injury.",CHEMBL1431,,
+[C][Branch2][=Branch1][Ring1][C@H1][C@@H1][Branch2][Branch1][=N][C@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][=O][O][O][O][O][O][O][O][O][O][O][O],C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O,0,1,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,0,0,FZWBNHMXJMCXLU-PPSBPDGWSA-N,,,,O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,1,ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,208898.0,"This molecule is an antiarrhythmic and a synthetic derivative of amiodarone that is used for maintaining sinus rhythm for patients with atrial fibrillation or flutter. This molecule is associated with a variable rate of serum enzyme elevations during therapy and to rare instances of clinically apparent liver injury, which can be severe and have resulted in deaths and need for liver transplantation.",CHEMBL184412,,
+[C][N][C][N][C][N][Ring1][=Branch1][C][N][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1],C1N2CN3CN1CN(C2)C3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,VKYKSIONXSXAKP-UHFFFAOYSA-N,4101.0,"This molecule appears as odorless white crystalline powder or colorless lustrous crystals. Sublimes in a vacuum at about 505 °F with some decomposition. Solutions are strong bases (pH of 0.2 molar aqueous solution is 8.4). (NTP, 1992)",CHEMBL1201270,,
+[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch1],CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3,0,0,0,0,1,1,1,1,1,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,YLXDSYKOBKBWJQ-LBPRGKRZSA-N,208902.0,This molecule is a melatonin receptor agonist that is used for the treatment of insomnia. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury.,CHEMBL1218,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][O],COC1=CC=CC=C1OCC(COC(=O)N)O,1,0,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,GNXFOGHNGIVQEH-UHFFFAOYSA-N,4107.0,"This molecule is a commonly used, centrally acting muscle relaxant and has not been linked to instances of liver injury.",CHEMBL1201117,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][Branch2][N][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][F][Cl],CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,BCFGMOOMADDAQU-UHFFFAOYSA-N,208908.0,This molecule is a small molecule inhibitor of several tyrosine kinase receptors involved in tumor cell growth that is used in the therapy of advanced breast cancer and other solid tumors. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL554,,
+[C][N][Branch2][Ring1][Branch2][C][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,FBOZXECLQNJBKD-UHFFFAOYSA-N,4112.0,This molecule is a member of folic acids.,CHEMBL426,,557.0
+[C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][=N],COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,0,0,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,0,1,0,0,1,1,1,1,QXKHYNVANLEOEG-UHFFFAOYSA-N,4114.0,"This molecule is an odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation. (NTP, 1992)",CHEMBL416,,
+[C][Branch2][Ring1][Branch1][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][F][O][O][O],C(C1C(C(C(C(O1)O)F)O)O)O,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,ZCXUVYAZINUVJD-UHFFFAOYSA-N,315411.0,This molecule is the pyranose form of a 2-deoxy-2-fluorohexose.,,OCC1OC(O)C(F)C(O)C1O,
+[C][C][C][Branch1][Ring2][O][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O][O],CC1C(O1)P(=O)(O)O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,1,0,1,1,YMDXZJFXQJVXBF-UHFFFAOYSA-N,3417.0,"This molecule is a natural product found in Streptomyces viridiflavus, Streptomyces netropsis, and other organisms with data available.",CHEMBL1555455,,
+[C][N+1][Branch2][Ring2][Ring1][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,0,0,0,1,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,0,LZCOQTDXKCNBEE-UHFFFAOYSA-N,4120.0,This molecule is a natural product found in Datura stramonium with data available.,CHEMBL107979,,
+[C][N][C][Branch2][Ring1][#C][N][C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch1][N][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl][C][Cl],CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,0,CESYKOGBSMNBPD-UHFFFAOYSA-N,4121.0,This molecule is a benzothiadiazine.,CHEMBL1577,,
+[O].[O].[O].[O].[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=S][O-1].[Na+1].[Na+1],O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+],0,0,0,1,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,1,0,PODWXQQNRWNDGD-UHFFFAOYSA-L,61475.0,"This molecule is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.",CHEMBL2096650,,
+[C][Branch2][Ring2][Ring1][C][=C][Branch2][Ring1][=Branch2][S][C][=Branch1][=Branch1][=C][Ring1][Branch1][C][#N][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[Sr+2].[Sr+2],C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2],1,0,0,0,1,1,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,1,1,1,1,XXUZFRDUEGQHOV-UHFFFAOYSA-J,6918182.0,"This molecule is a medication for osteoporosis. Some reports have shown that strontium ranelate can slow down the progression of osteoarthritis of the knee. This agent presents an atypical mechanism of action in which it increases deposition of new bone by osteoblasts and, simultaneously, reduces the resorption of bone by osteoclasts. It is therefore promoted as a ""dual action bone agent"" (DABA) indicated for use in treatment of severe osteoporosis.  Furthermore, various clinical studies demonstrate the ability of strontium ranelate to improve and strengthen intrinsic bone tissue quality and microarchitecture in osteoporosis by way of a number of cellular and microstructural changes by which anti-fracture efficacy is enhanced.  Available for prescription use for a time in some parts of the world as Protelos (strontium ranelate) 2 g granules for oral suspension by Servier, it was ultimately discontinued in 2016-2017 owing to an increased adverse cardiac effects profile along with increased risk of venous thromboembolism (VTE) and various life threatening allergic reactions.",CHEMBL3707306,,
+[C][C][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N],CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N,1,0,0,0,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,0,0,0,1,1,1,CJCSPKMFHVPWAR-UHFFFAOYSA-N,4138.0,This molecule is a monocarboxylic acid and a member of benzenes.,CHEMBL718,,11705.0
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][#C],CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2,1,0,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,1,0,1,1,1,0,0,1,1,0,RBTBFTRPCNLSDE-UHFFFAOYSA-N,4139.0,"This molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.",CHEMBL191083,,
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C],CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,0,1,0,0,0,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,1,1,1,1,1,UNBRKDKAWYKMIV-UHFFFAOYSA-N,4140.0,This molecule is an ergoline alkaloid.,CHEMBL1597692,,311323.0
+[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)C(C1CCCCN1)C2=CC=CC=C2,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,DUGOZIWVEXMGBE-UHFFFAOYSA-N,4158.0,"This molecule is a central nervous system stimulant used for the therapy of attention deficit disorder and narcolepsy. This molecule has been linked to a low rate of serum aminotransferase elevations during therapy and to rare instances of acute, clinically apparent liver injury, generally after its intravenous abuse.",CHEMBL796,,
+[C][C][C][C][C][C][C][C][Branch2][Ring1][P][C][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O],CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,VHRSUDSXCMQTMA-UHFFFAOYSA-N,24883465.0,"This molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone.",CHEMBL190259,,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][=N][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][O][C],CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C,1,0,0,0,1,0,1,0,1,1,0,0,1,0,1,1,1,0,0,0,1,0,0,0,0,1,0,GCKMFJBGXUYNAG-UHFFFAOYSA-N,4160.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][N][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C][C],CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C,0,0,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,KPJZHOPZRAFDTN-UHFFFAOYSA-N,4163.0,This molecule is an ergoline alkaloid.,CHEMBL12393,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Cl],CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,TTWJBBZEZQICBI-UHFFFAOYSA-N,4168.0,"This molecule is an oral prokinetic and antiemetic agent used in the therapy of gastroesophageal reflux disease, gastroparesis and severe or chemotherapy induced nausea. This molecule has been linked to rare instances of clinically apparent liver injury that are typically cholestatic and can be associated with bile duct loss.",CHEMBL86,,
+[C][C][N][C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl],CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,AQCHWTWZEMGIFD-UHFFFAOYSA-N,4170.0,"This molecule is a quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has a role as a diuretic, an antihypertensive agent and an ion transport inhibitor. It is a member of quinazolines, an organochlorine compound and a sulfonamide.",CHEMBL878,,
+[C][C][Branch1][C][C][N][C][C][Branch1][P][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C][O],CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,IUBSYMUCCVWXPE-UHFFFAOYSA-N,4171.0,This molecule is a cardioselective beta-blocker that is widely used in the treatment of hypertension and angina pectoris. This molecule has been linked to rare cases of drug induced liver injury.,CHEMBL13,,
+[C][C][=N][C][=C][Branch1][#Branch1][N][Ring1][Branch1][C][C][O][N+1][=Branch1][C][=O][O-1],CC1=NC=C(N1CCO)[N+](=O)[O-],1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173.0,"This molecule is a white to pale-yellow crystalline powder with a slight odor. Bitter and saline taste. pH (saturated aqueous solution) about 6.5. (NTP, 1992)",CHEMBL137,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1],CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2,0,0,0,0,1,0,1,0,0,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,0,1,0,FJLBFSROUSIWMA-UHFFFAOYSA-N,4174.0,"These molecules is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.",CHEMBL934,,
+[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][C][N],CC1=C(C(=CC=C1)C)OCC(C)N,1,0,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,VLPIATFUUWWMKC-UHFFFAOYSA-N,4178.0,"This molecule is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.",CHEMBL558,,
+[C][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,1,0,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,0,0,1,1,1,1,UEQUQVLFIPOEMF-UHFFFAOYSA-N,4184.0,"This molecule is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a geroprotector.",CHEMBL6437,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,0,0,0,0,0,1,0,BYBLEWFAAKGYCD-UHFFFAOYSA-N,4189.0,"This molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.",CHEMBL91,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][Branch1][=N][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,0,0,0,1,1,1,1,1,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,1,DDLIGBOFAVUZHB-UHFFFAOYSA-N,4192.0,This molecule is an intravenously administered benzodiazepine used as an anesthetic for conscious sedation for minor procedures and as an adjunct for general anesthesia. This molecule has not been associated with serum aminotransferase elevations during therapy and has not been linked to cases of clinically apparent liver injury.,CHEMBL655,,
+[C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][C][N][O],COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O,1,0,0,1,1,1,1,0,0,0,0,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,PTKSEFOSCHHMPD-UHFFFAOYSA-N,4195.0,"This molecule is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as a prodrug, an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is a secondary alcohol, an amino acid amide and an aromatic ether. It is functionally related to a glycinamide and a deglymidodrine. It is a conjugate base of a midodrine(1+).",CHEMBL1201212,,
+[C][C][#C][C][Branch2][Branch1][C][C][C][C][C][Ring1][Branch1][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][Ring2][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][Ring1][#C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O],CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O,0,1,0,0,1,1,1,1,1,1,1,1,1,0,1,0,1,0,1,1,1,0,1,0,0,1,1,VKHAHZOOUSRJNA-UHFFFAOYSA-N,4196.0,This molecule is an oxo steroid.,CHEMBL3188048,,
+[C][C][=C][Branch1][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][#N][C][=C][C][=N][C][=C][Ring1][=Branch1],CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2,0,1,0,0,1,0,0,0,1,0,0,1,0,0,1,1,1,1,0,1,0,0,0,0,1,1,0,PZRHRDRVRGEVNW-UHFFFAOYSA-N,4197.0,"This molecule is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines.",CHEMBL189,,
+[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=Branch1][C][=N][N][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][O],C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O,0,1,0,0,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,1,0,0,0,0,1,0,0,ZIMGGGWCDYVHOY-UHFFFAOYSA-N,4201.0,"This molecule is an antihypertensive agent that is used largely for patients with severe and refractory hypertension not responding to conventional therapies. This molecule is also used topically to treat male pattern baldness. Despite its use for many years, minoxidil has not been convincingly linked to cases of clinically apparent liver injury.",CHEMBL609587,,
+[C][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][N][N][=C][C][=C][Ring1][=Branch1],CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,RONZAEMNMFQXRA-UHFFFAOYSA-N,4205.0,This molecule is a tetracyclic antidepressant with a somewhat unique mechanism of action. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL654,,
+[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Cl][Cl],C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,0,1,1,0,1,0,1,1,JWBOIMRXGHLCPP-UHFFFAOYSA-N,4211.0,"This molecule is a colorless powder. (NTP, 1992)",CHEMBL1670,,
+[C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][N][C][C][N][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][O][O][N][C][C][N][C][C][O],C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,KKZJGLLVHKMTCM-UHFFFAOYSA-N,4212.0,"This molecule is an antineoplastic antibiotic that is used in the treatment of acute leukemia, lymphoma, and prostate and breast cancer, but also for late stage, severe multiple sclerosis. This molecule therapy is often accompanied by mild to moderate elevations in serum aminotransferase levels, but in typical doses it rarely causes clinically apparent, acute liver injury.",CHEMBL58,,
+[C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][#N],CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N,1,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,0,UJLAWZDWDVHWOW-UHFFFAOYSA-N,9818231.0,"CID is 9818231,compound_name is racemic-Tasocitinib,cid_paras is 9818231,Molecular_Weight is 312.37,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 312.16985928,Monoisotopic_Mass is 312.16985928,Topological_Polar_Surface_Area is 88.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 488.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL234085,,
+[C][C][O][C][C][N][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,0,YHXISWVBGDMDLQ-UHFFFAOYSA-N,4235.0,"This molecule is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides., A reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder. Most meta-analyses and most studies indicate that in the acute management of depression, moclobemide is more efficacious than placebo medication and similarly efficacious as tricyclic antidepressants (TCA) or selective serotonin reuptake inhibitors (SSRIs).  Due to negligible anticholinergic and antihistaminic actions, moclobemide has been better tolerated than tri- or heterocyclic antidepressants., This molecule is only found in individuals that have used or taken this drug. It is a reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder. The mechanism of action of moclobemide involves the selective, reversible inhibition of MAO-A. This inhibition leads to a decrease in the metabolism and destruction of monoamines in the neurotransmitters. This results in an increase in the monoamines, relieving depressive symptoms.",CHEMBL86304,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=Branch1][C][=O][N],C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,YFGHCGITMMYXAQ-UHFFFAOYSA-N,4236.0,"These molecules is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide.",CHEMBL1373,,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring2][=N][C][Ring1][O][Branch2][Ring2][=Branch1][C][Branch2][Ring1][P][C][C][Ring1][#C][Branch2][Ring1][=Branch2][C][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][O][Cl][C],CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,0,0,1,0,1,1,WOFMFGQZHJDGCX-UHFFFAOYSA-N,,,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,
+[C][C][C][N][Branch1][=Branch2][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][Branch1][=C][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][F],C1CCN(C[C@@H](C1)N)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,QFFGVLORLPOAEC-SNVBAGLBSA-N,10178705.0,This molecule is a member of quinolines.,CHEMBL1201760,,
+[C][C][Branch1][C][C][Branch2][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch2][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][Ring1][O][S][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][O][O],CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O,1,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,UCHDWCPVSPXUMX-UHFFFAOYSA-N,,,,CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,
+[C][NH1+1][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C][C][=C][Branch2][Ring2][#C][C][=C][C][=Branch2][Ring2][Branch2][=C][Ring1][=Branch1][C][=Branch2][Ring1][S][=C][Ring1][#Branch2][C][=Branch1][C][=O][C@@][Ring1][#C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][Ring2][Ring1][#Branch1][=O][O][O-1][O][N][Branch1][C][C][C],C[NH+](C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)C(=C(N)[O-])C1=O)O)[O-])O)N(C)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,CUJCFMVUUMIFDR-KVUCHLLUSA-M,,,,CN(C)c1ccc(O)c2c1CC1CC3C([NH+](C)C)C(=O)C(=C(N)[O-])C(=O)C3(O)C(=O)C1=C2[O-],
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][Ring1][=N][C][Branch1][Branch1][C][=C][Ring1][#C][O],CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,BQJCRHHNABKAKU-UHFFFAOYSA-N,4253.0,This molecule is a natural product found in Papaver somniferum with data available.,,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,
+[C][O][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][P][=C][Ring1][=Branch1][N][C][C][C][C][C][N][C][Ring1][=Branch1][C][Ring1][=Branch2][F][C][=Branch1][C][=O][C][=Branch1][O][=C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O],COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,FABPRXSRWADJSP-UHFFFAOYSA-N,,,,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,
+[C][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][O].[Cl].[Cl],C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,LPWNZMIBFHMYMX-UHFFFAOYSA-N,6433208.0,"cid is 6433208,compound_name is Zuclopenthixol dihydrochloride,cid_paras is 6433208,Molecular_Weight is 473.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 472.090968,Monoisotopic_Mass is 472.090968,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 509,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",,Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,
+[C][C][Branch2][Ring2][S][C][C][Branch1][Ring2][O][Ring1][Ring1][C][C][C][O][C][Branch1][=Branch2][C][Branch1][Branch1][C][Ring1][=Branch1][O][O][C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O],CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O,0,0,0,1,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,1,0,1,0,MINDHVHHQZYEEK-UHFFFAOYSA-N,,,,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,
+[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PWVXXGRKLHYWKM-LJQANCHMSA-N,77993.0,"This molecule is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).",CHEMBL1510,,
+[C][C][C][Branch1][Branch2][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1C(OCCN1C)C2=CC=CC=C2,0,1,0,1,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,1,1,1,0,0,1,1,0,MFOCDFTXLCYLKU-UHFFFAOYSA-N,,,,CC1C(c2ccccc2)OCCN1C,
+[C][N][Branch1][C][C][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3.C1=CC=C(C=C1)C(=O)O,0,0,0,1,0,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,JPRXYLQNJJVCMZ-UHFFFAOYSA-N,77997.0,This molecule is a member of tryptamines.,CHEMBL1201032,,
+[C][N][Branch2][Ring1][N][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][S][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,SUFUKZSWUHZXAV-UHFFFAOYSA-N,5281055.0,"This molecule is the maleate salt of rosiglitazone, an orally-active thiazolidinedione with antidiabetic properties and potential antineoplastic activity.  Rosiglitazone activates peroxisome proliferator-activated receptor gamma (PPAR-gamma), a ligand-activated transcription factor, thereby inducing cell differentiation and inhibiting cell growth and angiogenesis.  This agent also modulates the transcription of insulin-responsive genes, inhibits macrophage and monocyte activation, and stimulates adipocyte differentiation.",,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,
+[C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][#C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][O][C][Ring1][Branch1][=O][O][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][C],CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,RTGDFNSFWBGLEC-UHFFFAOYSA-N,,,CHEMBL3210645,,
+[C][C][=C][Branch2][Ring1][#C][C][=Branch1][#C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][O][C][Ring1][Branch1][=O][O][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][O][C],CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,HPNSFSBZBAHARI-UHFFFAOYSA-N,4272.0,"This molecule is a natural product found in Parastagonospora nodorum, Penicillium brevicompactum, and other organisms with data available.",,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,
+[C][C][O][C][C][P][Branch1][=Branch1][C][C][O][C][C][C][C][P][Branch1][=Branch1][C][C][O][C][C][C][C][O][C][C],CCOCCP(CCOCC)CCP(CCOCC)CCOCC,0,0,0,1,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,QCWJONLQSHEGEJ-UHFFFAOYSA-N,4274.0,This molecule is a phosphine.,CHEMBL1615784,,
+[C][C][C][C][C][C][Branch2][Branch1][N][C][Branch1][=N][C][Ring1][=Branch1][Branch1][#Branch1][C][C][C][Ring1][#Branch2][O][C][C][Branch2][Ring2][Branch2][C][C][C][Ring1][N][Branch2][Ring1][#C][C][C][Branch2][Ring1][Ring2][C][Ring1][Branch1][=C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][O][C],CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,IECPWNUMDGFDKC-UHFFFAOYSA-N,3443.0,This molecule is a natural product found in Beauveria brongniartii with data available.,,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,
+[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O-1],CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)[O-],1,0,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,QTXVAVXCBMYBJW-UHFFFAOYSA-M,,,,CC(=O)CC(c1ccccc1)c1c([O-])oc2ccccc2c1=O,
+[C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O].[In],C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[In],0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,KPQJSIJSVGOGKZ-UHFFFAOYSA-N,,,,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[In],
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][N][Branch1][C][C][C].[C][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][C][O][O],CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.CC(=O)[C@@H]([C@H](C(=O)C)O)O,1,1,0,0,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,0,0,0,1,1,1,IGTHXMNRIKFVAW-LOLRQIBTSA-N,,,,CC(=O)C(O)C(O)C(C)=O.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,
+[C][C][O][/N][=C][Branch2][Ring1][Ring1][/C][=N][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][P][=Branch1][C][=O][Branch1][C][O][O-1][\C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][S][Ring1][Branch2][S][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=N+1][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O],CCO/N=C(/C1=NSC(=N1)NP(=O)(O)[O-])\C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,ZCCUWMICIWSJIX-ZMFRSBBQSA-N,,,,CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)([O-])O)n1,
+[C][C@H1][Branch2][Ring1][=N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][C@@H1][C@@H1][Branch2][Ring1][=C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][Ring2][N][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F].[C][NH2+1][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O].[C][NH2+1][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O],C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N(N3)P(=O)([O-])[O-])C4=CC=C(C=C4)F.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,VRQHBYGYXDWZDL-OOZCZQCLSA-N,135564864.0,"This molecule is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).",CHEMBL1201782,,
+[C][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][Ring1][=C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C].[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Ring1][C][=Branch2][Ring1][=C][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][O].[O].[O],CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.O.O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,ZIYHTKGQQJDOEM-UHFFFAOYSA-N,,,,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1.O.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,
+[C][C][Branch2][Branch1][=Branch1][O][C@@H1][C][C@H1][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch2][Ring1][S][C@H1][Ring1][O][C][Branch2][Ring1][Branch2][C][C][Ring1][#C][Branch1][P][C@@][Ring2][Ring1][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][O][C][C],CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@H]4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)C,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,1,0,WBGKWQHBNHJJPZ-YWZQBGSISA-N,,,,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,
+[C][N+1][Branch2][Ring2][Branch2][C][C][C@][C@@H1][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch2][Ring1][#Branch1][C@H1][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][S][O][C][C][C][C][Ring1][Ring1].[Br-1],C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-],0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,IFGIYSGOEZJNBE-KNLJMPJLSA-N,5361917.0,"This molecule is the bromide salt form of methylnaltrexone, a methyl derivative of noroxymorphone with selective, peripherally-acting mu-opioid receptor antagonistic activity. Methylnaltrexone displaces opioids from peripheral opioid receptors in the gastrointestinal tract, the bladder, and the skin, thereby reversing the opioid-related peripheral side-effects, such as constipation, urinary retention, and pruritis, respectively. Unlike naltrexone and due to the presence of a positively charged nitrogen atom in methylnaltrexone, this agent does not cross the blood-brain barrier and does not affect the centrally-mediated analgesic effect of opioids.",CHEMBL1201770,,225163.0
+[C][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1],CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5,1,1,1,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,0,0,1,1,0,0,1,1,BBAWEDCPNXPBQM-GDEBMMAJSA-N,3010818.0,"This molecule is an oral, direct acting hepatitis C virus (HCV) protease inhibitor that was used in combination with other antiviral agents in the treatment of chronic hepatitis C, genotype 1. Approved for use in the United States in 2012, it was withdrawn in 2015 when regimens of all oral direct acting agents with superior efficacy and better tolerance became available. This molecule was not linked to instances of acute liver injury during therapy, but was linked to cases of severe cutaneous reactions such as DRESS and Stevens Johnson syndrome which were associated with mild hepatic injury. In addition, when combined with peginterferon and ribavirin, telaprevir was associated with cases of hepatic decompensation in patients with preexisting cirrhosis.",CHEMBL231813,,
+[C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,CNBGNNVCVSKAQZ-UHFFFAOYSA-N,12555.0,"This molecule is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).",CHEMBL12610,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O].[C][C][C@@H1][C@@][Branch2][#Branch1][S][C@@H1][Branch2][#Branch1][O][C@H1][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=N][C][C@@][Branch2][=Branch1][Ring2][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C@H1][C][C@@][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][O][Branch1][C][C][O],CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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,1,1,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,1,1,0,1,1,1,1,YAVZHCFFUATPRK-YZPBMOCRSA-N,12559.0,"This molecule appears as fluffy colorless powder or fine white powder. (NTP, 1992)",CHEMBL1200510,,
+[C][C][N][C][C@@H1][Ring1][Branch1][N][C][C][/C][=Branch2][Ring2][P][=C][\C][=C][Branch2][Ring2][=Branch1][N][C@@H1][Branch2][Ring1][N][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/N][S][C][=Branch1][Ring2][=N][\-Ring1][Branch1][N][/N][=O][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][/C][Ring2][Ring1][=C][=O],C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=C\5/NSC(=N5)N)/N=O)SC3)C(=O)O)/C2=O,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,LXLDMYXULSBRCX-HZEONMFJSA-N,,,,NC1=NC(=C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CCNC5)C4=O)CSC23)NS1,
+[H+1].[H+1].[H+1].[C][C][=N][C][=C][Branch2][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O-1][C][N][Branch2][Ring2][#Branch1][C][C][N][Branch2][Ring1][O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=N][C][=C][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1].[Na+1].[Mn+2],[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2],0,0,0,0,1,0,1,0,1,1,1,1,0,0,1,0,1,0,1,0,0,0,0,0,1,1,0,BENFPBJLMUIGGD-UHFFFAOYSA-I,160036.0,"This molecule is the trisodium salt of mangafodipir with potential antioxidant and chemoprotective activities. Consisting of manganese (II) ions chelated to fodipir (dipyridoxyl diphosphate or DPDP), mangafodipir scavenges oxygen free radicals such as superoxide anion, hydrogen peroxide, and hydroxyl radical, potentially preventing oxygen free radical damage to macromolecules such as DNA and minimizing oxygen free radical-related chemotoxicity in normal tissues. However, this agent may potentiate the chemotherapy-induced generation of oxygen free radicals in tumor cells, resulting in the potentiation of chemotherapy-induced cytotoxicity; tumor cells, with higher levels of reactive oxygen species than normal cells, possess a lower threshold for oxygen free radical-mediated cytotoxicity. Mangafodipir is traditionally used as an imaging agent in magnetic resonance imaging (MRI).",,Cc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2[O-])CC(=O)[O-])c1[O-].[H+].[H+].[H+].[Mn+2].[Na+].[Na+].[Na+],
+[C][C][C][Branch1][C][C][C@@H1][C@H1][Branch2][Branch2][#Branch2][C][C][C@@][Branch1][Ring2][O][Ring1][=Branch1][C][C][C][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][/C][=C][Branch2][#Branch1][C][/C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][/C][=C][/C][=C][\C][O][C@H1][C@@][/-Ring1][Branch1][Branch2][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][=C][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2][O][C][O][C@H1][C][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][C][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][O][C][\C][C].[C][C@H1][C][C][C@][Branch2][Branch2][C][C][C][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][/C][=C][Branch2][#Branch1][C][/C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][/C][=C][/C][=C][\C][O][C@H1][C@@][/-Ring1][Branch1][Branch2][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][=C][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2][O][C][O][C@H1][C][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][C][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][O][C][\C][O][C@@H1][Ring2][Branch1][=Branch2][C][Branch1][C][C][C],CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)CC3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C.C[C@H]1CC[C@]2(CC3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O[C@@H]1C(C)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SPBDXSGPUHCETR-VHJJIYNUSA-N,,,,CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2.COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(CCC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,
+[C][C][C][C][C][C][C][C][C][C][N][C][C][=C].[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][N][C][C][=C].[C][=C][C][N].[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl].[Cl].[Cl-1],CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.C=CCN.C1C(O1)CCl.Cl.[Cl-],0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,1,VTAKZNRDSPNOAU-UHFFFAOYSA-M,160051.0,This molecule is a nonabsorbed bile acid sequestrant that is used a therapy of hyperlipidemia and for the pruritus of chronic liver disease and biliary obstruction. This molecule has not been associated with clinically apparent liver injury.,,C=CCN.C=CCNCCCCCCCCCC.C=CCNCCCCCC[N+](C)(C)C.Cl.ClCC1CO1.[Cl-],
+[C][C@H1][Branch1][S][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O],C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,KLDXJTOLSGUMSJ-JGWLITMVSA-N,12597.0,This molecule is an organic molecular entity.,CHEMBL1200660,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4,0,1,0,1,1,1,1,0,1,0,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,DTGLZDAWLRGWQN-UHFFFAOYSA-N,6918456.0,This molecule is an inhibitor of platelet aggregation that is used to decrease the risk of myocardial infarction and stroke in patients with acute coronary syndromes. This molecule has been linked to mild and transient serum enzyme elevations during therapy and to rare instances of hypersensitivity reactions accompanied by mild liver injury.,CHEMBL1201772,,
+[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][O][C],CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC,1,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,0,BLXXJMDCKKHMKV-UHFFFAOYSA-N,4409.0,"This molecule is a long acting nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used in therapy of chronic arthritis. This molecule has been linked to rare instances of clinically apparent, idiosyncratic drug induced liver disease.",CHEMBL1070,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][O][O][O],CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O,0,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,0,VWPOSFSPZNDTMJ-UHFFFAOYSA-N,4411.0,This molecule is a member of tetralins.,CHEMBL521606,,173868.0
+[C][C@@H1][C][C][C@@][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C@@][Ring1][#Branch2][Branch2][Ring2][N][C@@H1][Branch2][Ring1][C][C][C@@][Branch1][=Branch2][C@H1][Branch1][Branch1][C@@H1][Ring1][N][C][O][Branch1][C][C][C][=C][O][C][=Branch1][C][=O][C][S][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C],C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,STZYTFJPGGDRJD-FJJJPKKESA-N,6918462.0,This molecule is an antibiotic for skin infections like impetigo. It was approved by the FDA in April 2007.,,C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,
+[C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][C][C][C][C][C][Branch2][Ring1][S][C][C][C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][Ring1][#Branch2][C][C][=C][Ring1][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][#C][O][O],C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,1,1,1,1,1,NETZHAKZCGBWSS-UHFFFAOYSA-N,,,CHEMBL5308404,,
+[C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O],CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,1,1,0,1,0,1,1,0,1,0,0,1,0,0,0,1,1,1,0,0,1,0,0,1,0,1,1,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,4421.0,"This molecule is a cream-colored powder. (NTP, 1992)",CHEMBL5,,
+[C][=C][C][C][C][Branch2][Ring2][Ring2][C][C][C][=C][C][Ring1][=Branch1][Branch1][S][C][Ring1][#Branch2][O][C][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch2][O][C][C][N][Ring1][#C][C][C][C][C][Ring1][Ring1][O],C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,WJBLNOPPDWQMCH-UHFFFAOYSA-N,5284594.0,This molecule is an opiate receptor antagonist which is used to treat acute opioid overdose and to help in the management of alcohol dependence and addictive behaviors. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,,C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,
+[C][=C][C][N][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][S][O],C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,UZHSEJADLWPNLE-UHFFFAOYSA-N,4425.0,This molecule is a member of phenanthrenes.,CHEMBL609673,,
+[C][C][C][Ring1][Ring1][C][N][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][S][O],C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,0,1,1,1,1,1,DQCKKXVULJGBQN-UHFFFAOYSA-N,4428.0,This molecule is a member of phenanthrenes.,CHEMBL36504,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C],CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C,1,1,0,0,1,1,1,0,0,1,0,1,1,0,1,0,1,0,1,1,1,0,0,0,0,0,1,JKWKMORAXJQQSR-UHFFFAOYSA-N,,,,CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C,
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],C1CN=C(N1)CC2=CC=CC3=CC=CC=C32,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,0,0,1,1,CNIIGCLFLJGOGP-UHFFFAOYSA-N,4436.0,This molecule is a member of naphthalenes.,CHEMBL761,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C,0,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,AMKVXSZCKVJAGH-UHFFFAOYSA-N,4440.0,"This molecule is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.",CHEMBL1278,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,0,0,1,0,1,1,0,1,0,0,1,1,1,OELFLUMRDSZNSF-UHFFFAOYSA-N,4443.0,This molecule is a phenylalanine derivative.,CHEMBL1442029,,271804.0
+[C][C][C][=N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl],CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,VRBKIVRKKCLPHA-UHFFFAOYSA-N,4449.0,"This molecule is a serotoninergic modulating antidepressant that is used in therapy of depression, aggressive behavior and panic disorder. This molecule therapy has been associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to several instances of clinically apparent acute liver injury some of which have been fatal.",CHEMBL623,,
+[C][N][C][C][O][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,0,RGPDEAGGEXEMMM-UHFFFAOYSA-N,4450.0,"This molecule is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.",CHEMBL465026,,
+[C][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][C][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O],CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,QAGYKUNXZHXKMR-UHFFFAOYSA-N,4451.0,This molecule is an amino acid amide.,CHEMBL365442,,
+[C][C][Branch2][=Branch1][#C][C][Branch2][=Branch1][#Branch2][C][Branch2][Ring1][=C][C][Branch1][Branch1][C][Ring1][=Branch1][N][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][N][O][C][C][Branch2][Ring2][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][N][O][O][N],C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,PGBHMTALBVVCIT-UHFFFAOYSA-N,4454.0,"This molecule is the sulfate salt form of neomycin, a broad spectrum aminoglycoside antibiotic derived from Streptomyces fradiae with antibacterial activity. Neomycin is an antibiotic complex consisting of 3 components: the two isomeric components B and C are the active components, and neomycin A is the minor component. Neomycin irreversibly binds to the 16S rRNA and S12 protein of the bacterial 30S ribosomal subunit. As a result, this agent interferes with the assembly of initiation complex between mRNA and the bacterial ribosome, thereby inhibiting the initiation of protein synthesis. In addition, neomycin induces misreading of the mRNA template and causes translational frameshift, thereby results in premature termination. This eventually leads to bacterial cell death.",CHEMBL266347,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O],COC(=O)C=CC(=O)O,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,NKHAVTQWNUWKEO-UHFFFAOYSA-N,61799.0,This molecule is a natural product found in Tagetes minuta and Rothmannia longiflora with data available.,CHEMBL4577612,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C],CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,ALWKGYPQUAPLQC-UHFFFAOYSA-N,4456.0,"This molecule is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.",CHEMBL278020,,
+[C][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][C][Ring1][Ring1],CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4,1,1,0,0,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,0,1,0,0,0,1,1,NQDJXKOVJZTUJA-UHFFFAOYSA-N,4463.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.",CHEMBL57,,
+[C][C][=C][Branch2][Branch1][C][C][Branch2][Ring1][#C][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C],CC1=C(C(C(=C(N1)C)C(=O)OCC[NH+](C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,ZBBHBTPTTSWHBA-UHFFFAOYSA-O,,,,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,
+[C][C][=C][Branch2][Ring1][P][C][Branch1][P][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C],CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,HYIMSNHJOBLJNT-UHFFFAOYSA-N,4485.0,"This molecule appears as odorless yellow crystals or powder. Tasteless. (NTP, 1992)",CHEMBL193,,
+[C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][C],CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,XWXYUMMDTVBTOU-UHFFFAOYSA-N,4493.0,"This molecule is a first generation, oral nonsteroidal antiandrogen similar in structure to flutamide that is used in the therapy of prostate cancer. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and with rare instances of clinically apparent, acute liver injury.",CHEMBL1274,,
+[C][=N][C][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C@H1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][F][N][=C][Branch1][=Branch1][N][=C][Ring1][S][N][Cl],C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WDDPHFBMKLOVOX-AYQXTPAHSA-N,119182.0,"This molecule is a purine analogue and antineoplastic agent used in the therapy of acute lymphoblastic leukemia (ALL) in children. This molecule is associated with frequent transient serum enzyme elevations during therapy, but they are usually asymptomatic and transient and it has only rarely been implicated in causing clinically apparent acute liver injury with jaundice.",CHEMBL1750,,
+[C][C@@H1][C][C@@H1][Ring1][Ring1][N][Branch1][=Branch1][C@@H1][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][#Branch2][O][N].[C][=Branch1][C][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O],C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N.C(=O)(C(F)(F)F)O,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,1,1,KVBUVKKLNZGQEE-ZBMKVBKGSA-N,24795351.0,"cid is 24795351,compound_name is (1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid,cid_paras is 24795351,Molecular_Weight is 433.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 2,Exact_Mass is 433.19402478,Monoisotopic_Mass is 433.19402478,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 692.0,Isotope_Atom_Count is 2,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.O=C(O)C(F)(F)F,
+[C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Branch1][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C][O][C],CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,UIAGMCDKSXEBJQ-UHFFFAOYSA-N,4497.0,This molecule is a second generation calcium channel blocker used in the treatment of cerebral vasospasm after subarachnoid hemorrhage. This molecule is not widely used and has not been implicated in causing clinically apparent acute liver injury.,CHEMBL1428,,
+[C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][=Branch1][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C],CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,VKQFCGNPDRICFG-UHFFFAOYSA-N,4499.0,"This molecule is a second generation calcium channel blocker and commonly used antihypertensive agent. This molecule therapy is associated with a low rate of serum enzyme elevations, but has not been specifically linked to instances of clinical apparent acute liver injury.",CHEMBL1726,,
+[C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][N][/N][=C][\C][=C][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][/-Ring1][#Branch1][C][=Branch1][C][=O][O],C1=CC(=CC=C1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,KONZVQJABTUMFX-UDWIEESQSA-N,,,,O=C(O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)O)=C2)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][Ring2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,1,0,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,KJONHKAYOJNZEC-UHFFFAOYSA-N,4506.0,"This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.",CHEMBL13209,,
+[C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,0,NXFQHRVNIOXGAQ-UHFFFAOYSA-N,4509.0,"This molecule appears as odorless lemon yellow crystals or fine yellow powder. Bitter taste. (NTP, 1992)",CHEMBL1605821,,
+[C][Branch1][P][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],0,1,0,1,1,0,1,1,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,SNIOPGDIGTZGOP-UHFFFAOYSA-N,4510.0,This molecule appears as a mixture of nitroglycerin and ethanol. If ethanol evaporates the nitroglycerin becomes shock sensitive and may detonate by friction or impact.,CHEMBL730,,
+[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][Branch1][C][C][C],CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,SGXXNSQHWDMGGP-UHFFFAOYSA-N,4513.0,This molecule is a histamine type 2 receptor antagonist (H2 blocker) which is widely used for treatment of acid-peptic disease and heartburn. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL3183075,,
+[C][N][C][=C][C][=C][/C][\-Ring1][=Branch1][=C][\NH1+1][=O],CN\1C=CC=C/C1=C\[NH+]=O,0,0,0,1,1,1,1,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,1,1,0,JBKPUQTUERUYQE-VOTSOKGWSA-O,,,,CN1C=CC=CC1=C[NH+]=O,
+[C][C][Branch2][Ring2][P][C][Branch2][Ring2][Branch2][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CC1(C(NC(S1)C(C(=O)NCCCCCC(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,KJABUVRFCPPJPD-UHFFFAOYSA-N,,,,CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCCCCCC(=O)O)NC1C(=O)O,
+[C][C][C][C][C][C][Branch1][=C][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][C][Ring1][#Branch1],CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,1,0,0,1,1,1,1,1,1,1,1,1,1,0,1,0,1,0,0,1,1,1,1,0,1,1,1,VIKNJXKGJWUCNN-UHFFFAOYSA-N,,,CHEMBL4579631,,
+[C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][N][C][C][Ring1][=Branch1][F][C][=Branch1][C][=O][O],CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,OGJPXUAPXNRGGI-UHFFFAOYSA-N,4539.0,This molecule is a first generation fluoroquinolone that is typically used to treated urinary tract infections and prostatitis. This molecule has been linked to rare instances of acute hepatocellular injury.,CHEMBL9,,
+[C][C][C][C][C][C][C][Branch1][=C][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][Ring1][C][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][C][Ring1][#Branch1],CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,0,1,1,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,WWYNJERNGUHSAO-UHFFFAOYSA-N,4542.0,"This molecule is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-oxo-Delta(4) steroid.",CHEMBL3184827,,
+[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,4543.0,This molecule is a tricyclic antidepressant that is also used in smoking cessation. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute and chronic cholestatic liver injury.,CHEMBL445,,
+[C][C][O][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,0,0,0,1,1,0,FAEKWTJYAYMJKF-UHFFFAOYSA-N,,,CHEMBL356866,,
+[C][C@H1][Branch2][Branch2][S][C][N][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][N],C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN,1,1,0,0,1,1,1,0,0,0,0,1,1,0,1,1,1,0,1,0,1,0,0,1,1,1,0,VMZMNAABQBOLAK-DBILLSOUSA-N,9941444.0,"This molecule is a synthetic polypeptide analogue of somatostatin that resembles the native hormone in its ability to suppress levels and activity of growth hormone, insulin, glucagon and many other gastrointestinal peptides. Because its half-life is longer than somatostatin, pasireotide can be used clinically to treat neuroendocrine pituitary tumors that secrete excessive amounts of growth hormone causing acromegaly, or adrenocorticotropic hormone (ACTH) causing Cushing disease. This molecule has many side effects including suppression of gall bladder contractility and bile production, and maintenance therapy can cause cholelithiasis and accompanying elevations in serum enzymes and bilirubin.",CHEMBL3349607,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=C(C=C1)CCCC(=O)OCC(COC(=O)CCCC2=CC=CC=C2)OC(=O)CCCC3=CC=CC=C3,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,ZSDBFLMJVAGKOU-UHFFFAOYSA-N,10482134.0,This molecule is a triglyceride.,CHEMBL2105745,,
+[C][C][C][=C][C][=C][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch2][=Branch1][=N][C][C][C][Branch2][=Branch1][C][C][Branch2][Branch1][=N][C][C][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Branch1][C][C][C][Branch2][Ring2][N][C][Branch2][Ring2][#Branch1][C][C][C][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][Branch1][=Branch1][C][Ring2][Ring2][Branch2][O][C][C][O][O][O][O][O][O][O][C][=Branch1][C][=O][O][O][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O],CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,VQOXZBDYSJBXMA-UHFFFAOYSA-N,4568.0,"This molecule is a topical and oral antifungal agent with activity against many species of yeast and candida albicans, which is used largely to treat skin and oropharyngeal candidiasis. This molecule is not absorbed orally and has not been linked to drug induced liver injury.",,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,
+[C][C][=Branch2][Ring1][=N][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O],CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,UTNUDOFZCWSZMS-UHFFFAOYSA-N,54684141.0,This molecule is an orally available immunomodulatory agent used to treat relapsing multiple sclerosis. This molecule is associated with transient serum enzyme elevations during therapy and with rare instances of acute liver injury.,CHEMBL2062101,,
+[C][C][Branch2][Branch1][#C][C][C][Branch2][Branch1][=Branch2][C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][=Branch1][C][=O][C][Ring1][O][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][S][=C][Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1][O][O][O][N][Branch1][C][C][C][O][O].[C][C][Branch2][Branch1][#C][C][C][Branch2][Branch1][=Branch2][C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][=Branch1][C][=O][C][Ring1][O][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][S][=C][Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1][O][O][O][N][Branch1][C][C][C][O][O].[Ca+2],CC1(C2C(C3C(C(=O)C(=C(N)[O-])C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O.CC1(C2C(C3C(C(=O)C(=C(N)[O-])C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O.[Ca+2],0,1,0,0,0,1,1,0,1,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,1,0,LHIMPERREJFCJS-UHFFFAOYSA-L,,,,CN(C)C1C(=O)C(=C(N)[O-])C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12.CN(C)C1C(=O)C(=C(N)[O-])C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12.[Ca+2],
+[C][C][=C][C][=Branch2][Ring1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C],CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C,0,1,0,0,0,0,1,0,1,1,0,0,0,0,1,1,1,0,1,1,1,0,0,1,0,1,0,YQNWZWMKLDQSAC-UHFFFAOYSA-N,9966051.0,"This molecule is a serotonergic antidepressant used for major depression disorders. This molecule has been associated with a low rate of minor serum aminotransferase elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL2104993,,
+[C][C][C][O][C][=C][N][Ring1][=Branch1][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=Branch1][#C][=C][Ring1][O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][F][C][=Branch1][C][=O][O],CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,4583.0,"This molecule is a second generation fluoroquinolone that was previously used widely for therapy of mild-to-moderate bacterial infections, but which has been replaced by more potent and less toxic fluoroquinolones and is now used largely topically as eye and ear drops. This molecule has been linked to rare instances of acute hepatocellular injury.",CHEMBL4,,
+[C][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][Ring1][=C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,WXPNDRBBWZMPQG-UHFFFAOYSA-N,,,,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][O],C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,1,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,0,0,0,1,1,1,NCNRHFGMJRPRSK-MDZDMXLPSA-N,6918638.0,"This molecule is an intravenously administered histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed peripheral T cell lymphoma. This molecule is associated with moderate rate of minor serum enzyme elevations during therapy and has been reported to cause clinically apparent fatal, acute liver injury.",CHEMBL408513,,
+[C][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C],CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SUBDBMMJDZJVOS-UHFFFAOYSA-N,4594.0,These molecules are proton pump inhibitors (PPIs) and potent inhibitor of gastric acidity which are widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. These molecules therapy are both associated with a low rate of transient and asymptomatic serum aminotransferase elevations and are rare causes of clinically apparent liver injury.,CHEMBL1503,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C],CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,FELGMEQIXOGIFQ-UHFFFAOYSA-N,4595.0,This molecule is a member of carbazoles.,CHEMBL46,,
+[C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O],CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,AHLBNYSZXLDEJQ-UHFFFAOYSA-N,3034010.0,"This molecule is an inhibitor of pancreatic and gastric lipase and a commonly used weight loss agent that is available both by prescription and over-the-counter. This molecule has been linked to rare instances of acute liver injury, some of which have been severe.",CHEMBL1434441,,269811.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C],CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,1,0,0,1,1,0,QVYRGXJJSLMXQH-UHFFFAOYSA-N,4601.0,This molecule is a centrally acting muscle relaxant that has been in clinical use for more than 50 years and has not been linked to liver injury or clinically apparent drug induced liver disease.,CHEMBL900,,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][#C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C],CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,0,0,1,1,1,1,VSZGPKBBMSAYNT-UHFFFAOYSA-N,,,CHEMBL1619541,,
+[C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][/N][=C][\C][=C][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][/-Ring1][#Branch1][C][=Branch1][C][=O][O],C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C/3\C=CC(=O)C(=C3)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,OQANPHBRHBJGNZ-FYJGNVAPSA-N,,,,O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,
+[C][C][=C][Branch1][S][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-],1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,0,0,UWYHMGVUTGAWSP-UHFFFAOYSA-M,6426740.0,This molecule is a penicillinate anion. It is a conjugate base of an oxacillin.,,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[C][C][C][C][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][NH1-1][NH1-1].[C][=Branch1][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O][O].[Pt+2],C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2],1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DRMCATBEKSVAPL-UHFFFAOYSA-N,9887053.0,"This molecule is an intravenously administered platinum containing alkylating agent which is used for the treatment of advanced colorectal cancer. This molecule therapy is associated with a low rate of transient serum aminotransferase elevations, but is commonly associated with sinusoidal and vascular injury to the liver which can lead to sinusoidal obstruction syndrome and to nodular regenerative hyperplasia with noncirrhotic portal hypertension.",,O=C(O)C(=O)O.[NH-]C1CCCCC1[NH-].[Pt+2],
+[C][C][N][C][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C],CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C,1,1,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,IAVUPMFITXYVAF-UHFFFAOYSA-N,5284549.0,"These molecules is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.",CHEMBL269001,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3,1,1,0,1,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OFPXSFXSNFPTHF-UHFFFAOYSA-N,4614.0,This molecule is a long acting nonsteroidal antiinflammatory drug (NSAID) available by prescription only which is used for therapy of chronic arthritis. This molecule has been linked to rare instances of idiosyncratic drug induced liver disease.,CHEMBL1071,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O],C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,1,0,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,0,0,1,1,0,1,0,1,0,ADIMAYPTOBDMTL-UHFFFAOYSA-N,4616.0,"This molecule appears as odorless creamy-white to pale-yellow powder or white crystalline solid. Bitter taste. pH (2% aqueous suspension) 4.8-7. (NTP, 1992), This molecule is an orally available benzodiazepine used in the therapy of anxiety and acute alcohol withdrawal syndromes. As with most benzodiazepines, oxazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from oxazepam has not been reported and must be very rare, if it occurs at all., This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an intermediate-acting, 3-hydroxybenzodiazepine used in the treatment of alcohol withdrawal and anxiety disorders. This molecule, like related 3-hydroxybenzodiazepine [lorazepam], is considered less susceptible to pharmacokinetic variability based on patient-specific factors (e.g. age, liver disease) - this feature is advantageous as compared to other benzodiazepines, and is likely owing in part to oxazepam's relatively simple metabolism. It is an active metabolite of both [diazepam] and [temazepam] and undergoes very little biotransformation following absorption, making it unlikely to participate in pharmacokinetic interactions., This molecule is a Benzodiazepine., This molecule is a synthetic benzodiazepine derivative with anxiolytic and sedative hypnotic properties. Although the mechanism of action has not been fully elucidated, oxazepam appears to enhance gamma-aminobutyric acid (GABA) receptor affinity for GABA, thereby prolonging synaptic actions of GABA., This molecule is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. Similar to other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The &alpha;<sub>2</sub> subunit of the &alpha;<sub>2</sub>&beta;<sub>3</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate anxiolytic effects while the &alpha;<sub>1</sub> subunit of the &alpha;<sub>1</sub>&beta;<sub>2</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate sedative, anticonvulsant and anterograde amnesia effects. This molecule is also the metabolite of other benzodiazpines.",CHEMBL568,,
+[C][/C][=C][Branch1][C][/C][\C][=Branch1][C][=O][O][C@H1][C][=Branch2][Ring2][=N][=C][C@@][C@@][Ring1][Branch1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C][=Branch2][Ring1][=Branch2][=C][C@H1][Branch1][Branch1][C][Ring1][#Branch1][=O][C@H1][C@H1][Branch1][Branch2][C][Ring1][Ring1][Branch1][C][C][C][C][C@H1][Ring1][#C][C][C][O][O][O][C],C/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,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,VDJHFHXMUKFKET-WDUFCVPESA-N,6918670.0,"This molecule was approved by the FDA in January 2012, and it is marketed under the name Picato®. Picato gel is indicated for the topical treatment of actinic keratosis. Before approval, ingenol mebutate was called PEP005 as an investigational drug. PEP005 is a selective small molecule activator of protein kinase C (PKC) extracted from the plant Euphorbia peplus, whose sap has been used as a traditional medicine for the treatment of skin conditions including warts and cancer. PEP005 also has potent anti-leukemic effects, inducing apoptosis in myeloid leukemia cell lines and primary AML cells at nanomolar concentrations.",CHEMBL1863513,,336647.0
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][O][N][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,QRJJEGAJXVEBNE-UHFFFAOYSA-N,5353853.0,"This molecule is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).",,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][Ring1][=Branch1][=C][C][=C][Branch1][N][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][=C][Cl][Cl][C][Branch1][C][F][Branch1][C][F][F][O].[Cl],CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl,0,1,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,WANGFTDWOFGECH-UHFFFAOYSA-N,,,CHEMBL1200901,,
+[C][C][Branch1][C][C][N][C][C][Branch1][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][O],CC(C)NCC(COC1=CC=CC=C1OCC=C)O,0,1,0,1,0,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,CEMAWMOMDPGJMB-UHFFFAOYSA-N,4631.0,This molecule is an aromatic ether.,CHEMBL546,,
+[C][C][N][Branch1][Ring1][C][C][C][C][#C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,0,1,0,1,1,1,1,1,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,XIQVNETUBQGFHX-UHFFFAOYSA-N,4634.0,"This molecule is a racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has a role as a muscarinic antagonist, a muscle relaxant, an antispasmodic drug, a parasympatholytic, a calcium channel blocker and a local anaesthetic. It is a tertiary amino compound and a racemate. It contains an esoxybutynin and a (R)-oxybutynin.",CHEMBL1231,,
+[C][N][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][Branch2][C][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][P][O],CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,BRUQQQPBMZOVGD-UHFFFAOYSA-N,4635.0,"cid is 4635,compound_name is Percodan,cid_paras is 4635,Molecular_Weight is 315.4,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 315.14705815,Monoisotopic_Mass is 315.14705815,Topological_Polar_Surface_Area is 59,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 553.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,
+[C][C][C][C][C][C][Branch1][=N][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][C][C][O][C][C][C][C][Ring1][N][Branch1][=C][C][C][=Branch1][Ring1][=C][O][C][=Branch1][C][=O][C][Ring1][=Branch2][C],CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,1,0,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,0,0,0,0,0,0,ICMWWNHDUZJFDW-UHFFFAOYSA-N,4638.0,"This molecule is an odorless white to creamy white crystalline powder. (NTP, 1992)",,CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,
+[C][N][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][S][O],CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O,1,1,0,1,1,0,1,1,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,UQCNKQCJZOAFTQ-UHFFFAOYSA-N,5284604.0,This molecule is a morphinane alkaloid.,CHEMBL608538,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][=Branch1][C][=O][O],C1=CC(=C(C=C1N)O)C(=O)O,1,1,0,0,1,1,1,0,1,0,1,0,1,0,1,1,1,0,1,0,0,1,0,0,1,1,0,WUBBRNOQWQTFEX-UHFFFAOYSA-N,4649.0,This molecule is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It is functionally related to a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).,CHEMBL1169,,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][N][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][F],CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,0,0,0,0,1,1,1,GPXBXXGIAQBQNI-UHFFFAOYSA-N,42611257.0,"This molecule is a selective inhibitor of BRAF kinase that is used in the therapy of patients with metastatic and advanced malignant melanoma. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy and has been linked to rare, but occasionally severe cases of clinically apparent acute liver injury.",CHEMBL1229517,,
+[C][C][=C][C][Branch2][Branch2][O][C][=Branch1][C][=O][C][Branch2][Branch2][C][C][Branch2][#Branch1][=N][C][C][C][Branch2][=Branch1][#Branch2][C][Ring1][=Branch1][C][Branch2][Branch1][=Branch1][C][Branch1][Branch2][C][Ring1][=N][Branch1][C][C][C][Branch2][Ring2][Branch2][C][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][O][Ring2][Ring2][O][O][C][=Branch1][C][=O][C][O][C][O][C][=Branch1][C][=O][C],CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,RCINICONZNJXQF-UHFFFAOYSA-N,4666.0,This molecule is a taxane diterpenoid.,,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,
+[C][Branch1][Ring1][C][N][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O-1][P][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1].[Na+1],C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+],1,1,0,1,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,CEYUIFJWVHOCPP-UHFFFAOYSA-L,,,CHEMBL676,,
+[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][Ring1][=Branch1][Branch1][S][C][C][Ring1][#Branch2][N+1][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Branch2][Ring1][N][C][Ring1][P][C][C][Branch1][#Branch2][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][N+1][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C],CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C,0,0,0,0,0,1,1,0,1,0,0,1,0,1,1,0,1,0,0,1,0,0,0,0,1,1,0,GVEAYVLWDAFXET-UHFFFAOYSA-N,6426894.0,This molecule is a steroid ester.,,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][O],CC(C)(CO)C(C(=O)NCCCO)O,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,1,0,SNPLKNRPJHDVJA-UHFFFAOYSA-N,4678.0,"This molecule is an alcohol derivative of pantothenic acid, a component of the B complex vitamins and an essential component of a normally functioning epithelium. This molecule exists as a racemic mixture containing both the dextrorotatory form (dexpanthenol) and the levorotatory form (levopanthenol). While pantothenic acid is optically active, only the dextrorotatory form ([DB09357]) is biologically active.  Dexpanthenol, the active form of panthenol, is enzymatically cleaved to form pantothenic acid (Vitamin B5), which is an essential component of Coenzyme A that acts as a cofactor in many enzymatic reactions that are important for protein metabolism in the epithelium.  Due to its good penetration and high local concentrations, dexpanthanol is used in many topical products, such as ointments and lotions for treatment of dermatological conditions to relieve itching or promote healing. Dermatological effects of the topical use of dexpanthenol include increased fibroblast proliferation and accelerated re-epithelialization in wound healing. Furthermore, it acts as a topical protectant, moisturizer, and has demonstrated anti-inflammatory properties.",CHEMBL1371937,,
+[C][O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][O][C],COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,IQPSEEYGBUAQFF-UHFFFAOYSA-N,4679.0,This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity which is widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. This molecule therapy is associated with a low rate of transient and asymptomatic serum aminotransferase elevations and is a rare cause of clinically apparent liver injury.,CHEMBL1502,,
+[C][O][C][=C][Branch2][Ring1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][C][O][C],COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,1,0,1,0,XQYZDYMELSJDRZ-UHFFFAOYSA-N,4680.0,"This molecule is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.",CHEMBL19224,,
+[C][C][Branch2][=Branch1][#C][C][Branch2][=Branch1][#Branch2][C][Branch2][Ring1][=C][C][Branch1][Branch1][C][Ring1][=Branch1][N][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][O][C][C][Branch2][Ring2][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][N][O][O][N],C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UOZODPSAJZTQNH-UHFFFAOYSA-N,,,,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,
+[C][C][N][C][C][Branch1][#C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1],C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,AHOUBRCZNHFOSL-UHFFFAOYSA-N,4691.0,This molecule is a member of piperidines.,CHEMBL169007,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O],CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O,0,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,YFKDCGWIINMRQY-UHFFFAOYSA-O,,,,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1,
+[C][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1],C(=O)([O-])[O-].[Na+].[Na+],0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,CDBYLPFSWZWCQE-UHFFFAOYSA-L,10340.0,This molecule is an organic sodium salt and a carbonate salt.,CHEMBL186314,,
+[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][N][=N+1][=N-1].[C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][O][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N],CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,LHCOVOKZWQYODM-CPEOKENHSA-N,11970169.0,"cid is 11970169,compound_name is 4-amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione,cid_paras is 11970169,Molecular_Weight is 496.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 5,Exact_Mass is 496.14886631,Monoisotopic_Mass is 496.14886631,Topological_Polar_Surface_Area is 207,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 815,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O.Nc1ccn(C2CSC(CO)O2)c(=O)n1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][O][O],COC1=CC=CC=C1OCC(CO)O,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,HSRJKNPTNIJEKV-UHFFFAOYSA-N,3516.0,This molecule is a member of methoxybenzenes.,CHEMBL980,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][O],CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,0,KQXKVJAGOJTNJS-UHFFFAOYSA-N,,,CHEMBL26362,,
+[C][=N][C][=C][Branch1][=N][N][Ring1][Branch1][C][C][C][Branch1][Ring1][C][O][C][O][N][C][=Branch1][=Branch1][=N][C][Ring1][=C][=O][N],C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N,1,0,0,0,1,0,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,0,1,1,1,JNTOCHDNEULJHD-UHFFFAOYSA-N,135398748.0,"This molecule is a synthetic acyclic guanine derivative with antiviral activity used for the treatment of various herpes simplex virus (HSV) infections. Displaying low toxicity and good selectivity, penciclovir is a nucleoside analogue., This molecule is a Herpesvirus Nucleoside Analog DNA Polymerase Inhibitor. The mechanism of action of penciclovir is as a DNA Polymerase Inhibitor., This molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It is functionally related to a guanine., This molecule is a synthetic acyclic guanine derivative with antiviral activity, mainly used to treat infections from herpes simplex virus (HSV) types 1 and 2. In HSV infected cells, penciclovir is phosphorylated by viral thymidine kinase and subsequently converted by cellular kinases into the active metabolite, penciclovir triphosphate, which competitively inhibits viral HSV polymerase by blocking deoxyguanosine triphosphate substrate binding. As a result, herpes viral DNA synthesis and replication are selectively inhibited.",CHEMBL1540,,
+[C][C][Branch1][C][C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S],CC(C)(C(C(=O)O)N)S,1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,0,1,1,1,0,1,0,1,1,VVNCNSJFMMFHPL-UHFFFAOYSA-N,4727.0,This molecule is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.,CHEMBL13239,,
+[C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][=C][N][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C],CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,1,0,1,0,0,0,1,0,BPLBGHOLXOTWMN-UHFFFAOYSA-M,6426739.0,This molecule is a penicillinate anion. It is a conjugate base of a phenoxymethylpenicillin.,,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N],C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N,1,1,0,1,1,1,1,0,1,0,0,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,XDRYMKDFEDOLFX-UHFFFAOYSA-N,4735.0,"This molecule is a potent, broad spectrum antiinfective agent with activity against several parasitic worms, protozoa and fungi that has been used mainly in the treatment and the prophylaxis of Pneumocystis jiroveci (formerly carinii) infection in immunocompromised persons. This molecule is relatively toxic and therapy requires careful monitoring. This molecule has been associated with transient serum aminotransferase elevations during therapy and with rare instances of clinically apparent liver injury.",CHEMBL55,,
+[C][C][C][C][C][=C][Branch2][Ring1][Ring1][C][Ring1][=Branch1][Branch1][=N][C][C][N][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][Branch1][C][=C][Ring1][S][O],CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,1,1,1,1,1,VOKSWYLNZZRQPF-UHFFFAOYSA-N,4736.0,This molecule is a benzazocine.,CHEMBL100116,,
+[C][C][C][C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C],CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,WEXRUCMBJFQVBZ-UHFFFAOYSA-N,4737.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.",CHEMBL448,,
+[C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Ring2][O][C][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][C][Ring1][#Branch1][O][C][O][O],C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,FPVKHBSQESCIEP-UHFFFAOYSA-N,4739.0,This molecule is a natural product found in Aspergillus nidulans with data available.,,OCC1OC(n2cnc3c2NC=NCC3O)CC1O,
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][Branch1][C][Ring1][O][=O][C],CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[C][=C][/C][=Branch2][Ring2][Ring2][=C][\N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][\-Ring1][=Branch1][=O][/N][Branch1][Ring2][N][/-Ring1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][/C][=Branch1][C][=O][C][=C][Ring2][Ring1][N],C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,1,0,1,1,FMSOAWSKCWYLBB-VBGLAJCLSA-N,,,,O=C1C=CC=CC1=C1NC(=C2C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,
+[C][C][C][N][C][C][Branch2][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][N][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][C][S][C],CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,YEHCICAEULNIGD-UHFFFAOYSA-N,,,CHEMBL4762980,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3,1,1,0,1,1,1,1,1,0,0,0,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,CYXKNKQEMFBLER-UHFFFAOYSA-N,4746.0,This molecule is a member of piperidines. It has a role as a cardiovascular drug.,CHEMBL75880,,
+[C][C][N][Branch1][#Branch1][C][C][C][Ring1][=Branch1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,0,0,0,1,1,1,LUALIOATIOESLM-UHFFFAOYSA-N,4747.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. This molecule is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.",CHEMBL251940,,
+[C][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][O],C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,RGCVKNLCSQQDEP-UHFFFAOYSA-N,4748.0,"This molecule is a phenothiazine and antipsychotic agent, now rarely used in clinical practice. This molecule can cause mild and transient serum enzyme elevations and is a rare cause of clinically apparent acute and chronic cholestatic liver injury.",CHEMBL567,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch1][#Branch2][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N],C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,1,0,QPFYXYFORQJZEC-UHFFFAOYSA-N,4756.0,"This molecule is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and a monoazo compound. It is a conjugate base of a phenazopyridine(1+).",CHEMBL1625467,,
+[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,1,1,0,0,1,1,1,1,1,0,0,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,0,DDBREPKUVSBGFI-UHFFFAOYSA-N,4763.0,"This molecule appears as odorless white crystalline powder or colorless crystals. A saturated aqueous solution is acid to litmus (approximately pH 5). Slightly bitter taste. (NTP, 1992)",CHEMBL40,,
+[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,1,0,QZVCTJOXCFMACW-UHFFFAOYSA-N,4768.0,This molecule is an aromatic amine.,CHEMBL753,,
+[C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CC(C)(CC1=CC=CC=C1)N,0,0,0,0,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,0,DHHVAGZRUROJKS-UHFFFAOYSA-N,4771.0,This molecule is an oily liquid. Insoluble in water.,CHEMBL1574,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O],C1=CC=C(C=C1)CCCC(=O)O,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,OBKXEAXTFZPCHS-UHFFFAOYSA-N,4775.0,"This molecule is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It is functionally related to a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.",CHEMBL1469,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Branch2][Ring1][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F][F],CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,BFSMGDJOXZAERB-UHFFFAOYSA-N,44462760.0,"This molecule is a selective inhibitor of mutated forms of BRAF kinase and is used alone or in combination with trametinib in the treatment of advanced malignant melanoma. This molecule therapy is associated with transient elevations in serum aminotransferase during therapy, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL2028663,,
+[C][N][C][C][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][O],CNCC(C1=CC(=CC=C1)O)O,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,0,SONNWYBIRXJNDC-UHFFFAOYSA-N,4782.0,This molecule is a member of phenols.,CHEMBL31457,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O],C=CC1=CC=CC=C1S(=O)(=O)O,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,VMSBGXAJJLPWKV-UHFFFAOYSA-N,,,,C=Cc1ccccc1S(=O)(=O)O,
+[C][C][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N],CC(C(C1=CC=CC=C1)O)N,1,0,0,1,1,0,1,0,1,0,0,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,0,DLNKOYKMWOXYQA-UHFFFAOYSA-N,4786.0,"This molecule is an alpha- and beta-adrenergic receptor agonist with sympathomimetic activity. This molecule (PPA) binds to and activates alpha- and beta-adrenergic receptors in the mucosa of the respiratory tract resulting in vasoconstriction and reduction in swelling of nasal mucous membranes and reduction in tissue hyperemia, edema, and nasal congestion. This agent also stimulates the release of norepinephrine from its storage sites resulting in the effects already described. Finally, PPA indirectly stimulates beta-receptors producing tachycardia and a positive inotropic effect.",CHEMBL61006,,
+[C][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch1][=N][C][=N][Ring2][Ring1][Branch1][N],C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N,0,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,XYFPWWZEPKGCCK-UHFFFAOYSA-N,16126651.0,This molecule is an aromatic ether.,CHEMBL3182647,,
+[C][C][=N][C][=Branch2][Ring1][Ring1][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][N][C][=N][C][C][N][Ring1][Branch1][O][C],CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,1,0,1,0,WPNJAUFVNXKLIM-UHFFFAOYSA-N,4810.0,This molecule is an organohalogen compound and a member of pyrimidines.,CHEMBL19236,,
+[C][C][C][C][N][Branch2][Ring1][N][C][Ring1][Branch1][N][Branch2][Ring1][Ring2][C][=C][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C],CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,PIJVFDBKTWXHHD-UHFFFAOYSA-N,4811.0,This molecule is a pyrroloindole.,CHEMBL11773,,
+[C][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C],CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C,1,0,0,0,1,1,0,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,MBWXNTAXLNYFJB-UHFFFAOYSA-N,4812.0,"These molecules is the term ""vitamin K"" refers to a group of chemically similar fat-soluble compounds called naphthoquinones: vitamin K1 (phytonadione) is found in plants and is the primary source of vitamin K for humans through dietary consumption, vitamin K2 compounds (menaquinones) are made by bacteria in the human gut, and vitamin K3 (menadione) is a water-soluble preparation available for adults only. These molecules is necessary for the liver to produce the coagulation factors II, VII, IX, and X, as well as the clotting factors protein C, protein S, and protein Z; vitamin K deficiency can result in deficiencies of these coagulation factors and excess bleeding. An injection of vitamin K is routinely given to newborn infants to prevent vitamin K deficiency bleeding, also known as hemorrhagic disease of the newborn. These molecules deficiency is rare in adults but may result from chronic malnutrition or an inability to absorb dietary vitamins.",CHEMBL4549212,,
+[C][C][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][C][=C][N][=C][N][Ring1][Branch1][C],CCC1C(COC1=O)CC2=CN=CN2C,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,QCHFTSOMWOSFHM-UHFFFAOYSA-N,4819.0,This molecule is a member of imidazoles and a butan-4-olide.,CHEMBL4073182,,
+[C][=C][C][N].[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl],C=CCN.C1C(O1)CCl,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,ZNSIZMQNQCNRBW-UHFFFAOYSA-N,3085017.0,This molecule is a phosphate binding drug used to prevent hyperphosphataemia in patients with chronic renal failure. It is marketed by Genzyme under the trade name Renagel.,,C=CCN.ClCC1CO1,
+[C][C][Branch1][C][C][N][C][C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][O],CC(C)NCC(COC1=CC=CC2=C1C=CN2)O,0,0,0,1,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,0,JZQKKSLKJUAGIC-UHFFFAOYSA-N,4828.0,This molecule is a nonselective beta adrenergic receptor blocker that is widely used for the therapy of hypertension and angina pectoris. This molecule has yet to be convincingly associated with clinically apparent liver injury.,CHEMBL500,,
+[C][C][C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][S][Ring1][#Branch1],CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,HYAFETHFCAUJAY-UHFFFAOYSA-N,4829.0,This molecule is an insulin sensitizing agent and thiazolidinedione that is indicated for the treatment of type 2 diabetes. This molecule has been linked to rare instances of acute liver injury.,CHEMBL595,,
+[C][C][N][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-],1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,IVBHGBMCVLDMKU-UHFFFAOYSA-M,21680710.0,This molecule is a penicillinate anion. It is a conjugate base of a piperacillin.,,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O,
+[C][O][C][C][O][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C][O][C][C][O][C],COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,AAKJLRGGTJKAMG-UHFFFAOYSA-N,176870.0,This molecule is a tyrosine kinase receptor inhibitor that is used in the therapy of advanced or metastatic pancreatic or non-small cell lung cancer. This molecule therapy is associated with transient elevations in serum aminotransferase levels during therapy and rare instances of clinically apparent acute liver injury.,CHEMBL553,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][S][C][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O],CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O,0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,VQDBNKDJNJQRDG-UHFFFAOYSA-N,4845.0,This molecule is a member of pyridines.,CHEMBL1094966,,
+[C][C][=C][Branch2][#Branch1][S][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][=C][Branch2][Branch1][O][C][=Branch2][Branch1][=Branch1][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C@@][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring1][#C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][=Branch1][=C][Ring2][Ring2][Branch2][C][C][C][C][=Branch1][C][=O][O][C][=C],CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,YTZALCGQUPRCGW-ZSFNYQMMSA-N,5362420.0,"This molecule is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It is functionally related to a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.",,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC,
+[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O],COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O,0,0,0,0,1,0,1,0,1,1,1,1,0,0,1,0,1,0,0,0,1,1,0,0,0,1,1,YJGVMLPVUAXIQN-UHFFFAOYSA-N,4865.0,This molecule is a furonaphthodioxole.,CHEMBL310129,,
+[C][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][=N][=O][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][C][N][C][C][N][C][Branch1][C][C][O],CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O,0,0,0,0,1,1,0,0,0,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,0,1,0,WQVJHHACXVLGBL-UHFFFAOYSA-N,4868.0,This molecule is a natural product found in Paenibacillus polymyxa with data available.,CHEMBL241797,,
+[C][N][C][Branch2][Ring1][#C][N][C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch1][N][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl][C][S][C][C][Branch1][C][F][Branch1][C][F][F],CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,1,0,1,0,1,0,CYLWJCABXYDINA-UHFFFAOYSA-N,4870.0,"Crystals or white powder. (NTP, 1992)",CHEMBL1587,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][O][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch2][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N)C(=O)O,0,1,0,0,1,0,1,0,1,0,1,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,YSDQQAXHVYUZIW-QCIJIYAXSA-N,16134956.0,"This molecule is a recombinant DNA produced polypeptide analogue of human glucagon-like peptide-1 (GLP-1) which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other antidiabetic agents. There have been no published reports of hepatotoxicity attributed to liraglutide therapy.",CHEMBL4084119,,590090.0
+[C][C][C][N][C][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][S][C][=Branch1][Ring2][=N][Ring1][=Branch1][N],CCCNC1CCC2=C(C1)SC(=N2)N,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,FASDKYOPVNHBLU-UHFFFAOYSA-N,4885.0,This molecule is an aralkylamine.,CHEMBL76399,,40506.0
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch2][Ring2][C][C][=C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][O],CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,TUZYXOIXSAXUGO-UHFFFAOYSA-N,4889.0,This molecule is a carbonyl compound.,CHEMBL1617336,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C],C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,1,1,FSVJFNAIGNNGKK-UHFFFAOYSA-N,4891.0,"This molecule is an anthelmintic agent with activity against a broad spectrum of trematodes and cestodes that is used predominantly in the therapy of schistosomiasis, liver flukes, and cysticercosis. This molecule therapy has been reported to cause serum aminotransferase elevations during therapy, but clinically apparent liver injury after its use is rare if it occurs at all., This molecule is a member of isoquinolines., An anthelmintic used in most schistosome and many cestode infestations., This molecule is an Anthelmintic., This molecule is a pyrazinoisoquinoline derivative with anthelminthic property. This molecule increases the permeability of the tegument of susceptible worms, resulting in an influx and increase in intra-tegumental calcium leading to rapid contractions and paralysis of the worm's musculature through a subsequent increase in levels of calcium in the sarcoplasmic reticulum. In addition, vacuolization of the tegumental syncytium and blebbing results in tegument disintegration, leads to antigen exposure and elicit host defense responses to the worm. The result is the formation of granulomas and phagocytosis.",CHEMBL976,,
+[C][O][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring1][=N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][O][C],COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,IENZQIKPVFGBNW-UHFFFAOYSA-N,4893.0,This molecule is a nonselective alpha-adrenergic antagonist (alpha-blocker) used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations and has not been clearly linked to clinically apparent acute liver injury.,CHEMBL2,,
+[C][C][C][C][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][C][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][O],CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,0,0,1,1,1,1,OIGNJSKKLXVSLS-UHFFFAOYSA-N,4894.0,This molecule is a 21-hydroxy steroid.,CHEMBL1735158,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][Branch1][Branch2][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][O][C][O],CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,0,0,1,1,1,1,LRJOMUJRLNCICJ-UHFFFAOYSA-N,,,CHEMBL1519597,,
+[C][C][C][C][Branch2][Ring2][S][C][C][Branch2][Ring1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][Branch2][Ring1][#Branch1][C][O],CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,JDOZJEUDSLGTLU-UHFFFAOYSA-N,,,,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,
+[C][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][Ring1][#Branch1][C][C][C][Ring1][#Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][Ring2][Ring1][#Branch1][C],CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,XOFYZVNMUHMLCC-UHFFFAOYSA-N,,,CHEMBL1732663,,
+[C][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCCNC(C)C(=O)NC1=CC=CC=C1C,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,1,1,1,1,MVFGUOIZUNYYSO-UHFFFAOYSA-N,4906.0,This molecule is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.,CHEMBL1194,,
+[C][C][Branch1][Branch1][C][C][C][N][N][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][C][=N][Ring1][O],CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,INDBQLZJXZLFIT-UHFFFAOYSA-N,4908.0,This molecule is an aminoquinoline that has been used for the prevention and therapy of malaria for more than 50 years. This molecule is not associated with serum enzyme elevations during therapy and has yet to be linked to instances of clinically apparent acute liver injury.,CHEMBL506,,
+[C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,0,1,0,1,0,1,1,0,0,0,0,1,0,0,0,1,1,1,0,0,1,0,0,1,0,1,0,DQMZLTXERSFNPB-UHFFFAOYSA-N,4909.0,"This molecule is an odorless white crystalline powder. Slightly bitter taste. No acidic properties. (NTP, 1992)",CHEMBL856,,
+[C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,0,DBABZHXKTCFAPX-UHFFFAOYSA-N,4911.0,"This molecule appears as odorless white or almost white crystalline powder. Slightly bitter taste; pleasant aftertaste. (NTP, 1992)",CHEMBL897,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CCN(CC)CCNC(=O)C1=CC=C(C=C1)N,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,REQCZEXYDRLIBE-UHFFFAOYSA-N,4913.0,"This molecule is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.",CHEMBL640,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CCN(CC)CCOC(=O)C1=CC=C(C=C1)N,0,1,0,1,1,0,1,0,1,0,0,1,0,1,1,0,1,1,0,1,1,0,0,1,1,1,1,MFDFERRIHVXMIY-UHFFFAOYSA-N,4914.0,"This molecule is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It is functionally related to a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).",CHEMBL569,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][N][C],CC(C)NC(=O)C1=CC=C(C=C1)CNNC,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,CPTBDICYNRMXFX-UHFFFAOYSA-N,4915.0,"This molecule is an orally administered alkylating agent used in combination with other antineoplastic agents in the therapy of Hodgkin’s disease and malignant melanoma. This molecule therapy has been associated with serum enzyme elevations during therapy and with rare cases of idiosyncratic, clinically apparent acute liver injury.",CHEMBL1321,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,WIKYUJGCLQQFNW-UHFFFAOYSA-N,4917.0,"This molecule is a phenothiazine used primarily as an antiemetic agent. In rare instances, prochlorperazine can cause clinically apparent acute and chronic cholestatic liver injury.",CHEMBL728,,
+[C][C][=C][Branch1][S][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,LNPDTQAFDNKSHK-UHFFFAOYSA-N,119607.0,"This molecule is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide., This molecule was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about a possible increased risk of heart attack and stroke., This molecule is a sulfonamide derivative and non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic, and antipyretic activities. This molecule selectively binds to and inhibits cyclooxygenase (COX)-2, thereby preventing the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever. This NSAID does not inhibit COX-1 at therapeutic concentrations and therefore does not interfere with blood coagulation.",CHEMBL865,,
+[C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C],CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl,1,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,1,0,SSOLNOMRVKKSON-UHFFFAOYSA-N,6178111.0,"This molecule is a biguanide derivative which is active against several protozoal species and is used in combination with atovaquone and chloroquine for the prevention and therapy of malaria. This molecule has not been evaluated extensively as a single agent, but the combinations of proguanil with atovaquone or chloroquine have been used to treat malaria and have been linked to serum enzyme elevations during therapy and rare instances of clinically apparent acute liver injury.",CHEMBL1377,,
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C],CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C,1,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,PWWVAXIEGOYWEE-UHFFFAOYSA-N,4927.0,Crystals. Melting point 60 °C. Used as an antihistamine.,CHEMBL643,,
+[C][C][C][N][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,1,1,1,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JWHAUXFOSRPERK-UHFFFAOYSA-N,4932.0,"This molecule is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).",CHEMBL631,,
+[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C,0,0,0,1,0,0,1,0,1,1,0,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,VVWYOYDLCMFIEM-UHFFFAOYSA-N,4934.0,This molecule is a member of xanthenes.,CHEMBL1180725,,
+[C][C][C][O][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][N],CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N,1,0,0,1,1,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,KCLANYCVBBTKTO-UHFFFAOYSA-N,4935.0,This molecule is a benzoate ester.,CHEMBL1196,,
+[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][O],CC(C)C1=C(C(=CC=C1)C(C)C)O,0,1,0,1,1,1,1,1,1,0,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,OLBCVFGFOZPWHH-UHFFFAOYSA-N,4943.0,"This molecule is the mostly commonly used parenteral anesthetic agent in the United States, extensively used for minor and outpatient surgical procedures because of its rapid onset and reversal of action, and in intensive care units (ICUs) for maintenance of coma. This molecule has been associated with rare instances of idiosyncratic acute liver injury; in addition, prolonged high dose propofol therapy can cause the “This molecule infusion syndrome” which is marked by bradyarrhythmias, metabolic acidosis, rhabdomyolysis, hyperlipidemia and an enlarged or fatty liver.",CHEMBL526,,
+[C][C][Branch1][C][C][N][C][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O],CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,AQHHHDLHHXJYJD-UHFFFAOYSA-N,4946.0,"This molecule is a nonselective beta-adrenergic receptor blocker (beta-blocker) that is widely used for the therapy of hypertension, cardiac arrhythmias, angina pectoris and hyperthyroidism. This molecule has yet to be convincingly associated with clinically apparent liver injury and is often used in patients with liver disease and cirrhosis.",CHEMBL27,,
+[C][C@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C][O][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O],C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,0,1,1,0,1,1,1,1,0,1,1,1,0,FCCNSUIJIOOXEZ-SJYYZXOBSA-N,37720.0,This molecule is a sulfated pentosyl polysaccharide with heparin-like properties.,CHEMBL4073796,,
+[C][C@@H1][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][C@@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][=Branch1][C][=O][C@][Ring1][O][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][S][=C][Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1][O-1][O-1][O][N][Branch1][C][C][C][O-1].[Ca+2].[Ca+2],C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C(N)[O-])C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)N(C)C)[O-].[Ca+2].[Ca+2],1,1,0,0,0,1,1,0,1,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,1,0,IUXJIFQLSXIMMG-QFWOMMJSSA-K,,,,CC1c2cccc([O-])c2C([O-])=C2C(=O)C3(O)C(=O)C(=C(N)[O-])C(=O)C(N(C)C)C3C([O-])C21.[Ca+2].[Ca+2],
+[C][C@@H1][C][C][N][Branch2][Ring1][=C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][N][=C][C][=N][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][Cl],C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,JYTNQNCOQXFQPK-MRXNPFEDSA-N,24965990.0,"This molecule is an orexin receptor antagonist used for the treatment of insomnia and sleep disorders. This molecule therapy is associated with rare occurrence of transient serum enzyme elevations, but has not been implicated in cases of clinically apparent liver injury.",CHEMBL1083659,,
+[C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13,1,1,0,1,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,1,1,1,1,BWPIARFWQZKAIA-UHFFFAOYSA-N,4976.0,"This molecule is a tricyclic antidepressant that was previously widely used in the therapy of major depression. Most of the tricyclic antidepressants have been shown to cause a low rate of mild and transient serum enzyme elevations and rare cases of clinically apparent acute cholestatic liver injury. The potential hepatotoxicity specifically of protriptyline, however, has not been well defined.",CHEMBL668,,
+[C][C][N+1][Branch2][Ring2][Branch1][C][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1C[N+]2(CCC1[C@@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,1,1,0,ASMXXROZKSBQIH-QHMKHHNBSA-N,11434515.0,"This molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a quaternary ammonium ion, a carboxylic ester, a member of thiophenes and an aromatic ether. It is functionally related to a 3-quinuclidinol.",,O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,
+[C][N][C][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][S][Ring1][Branch1],CN1CCCN=C1C=CC2=CC=CS2,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,YSAUAVHXTIETRK-UHFFFAOYSA-N,,,CHEMBL3301743,,
+[C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C],C[N+]1=CC=CC(=C1)OC(=O)N(C)C,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,RVOLLAQWKVFTGE-UHFFFAOYSA-N,4991.0,This molecule is a pyridinium ion.,CHEMBL1115,,
+[C][N][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,YECBIJXISLIIDS-UHFFFAOYSA-N,4992.0,"This molecule is a viscous brown liquid. (NTP, 1992)",CHEMBL511,,
+[C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,0,0,1,0,1,0,0,0,0,0,WKSAUQYGYAYLPV-UHFFFAOYSA-N,4993.0,This molecule is an odorless white crystalline powder. Tasteless. An antimalarial drug.,CHEMBL36,,
+[C][C][=Branch1][C][=S][N][Branch2][Ring1][=N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][Ring2][=N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][C][F][Branch1][C][F][F],C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,IKMPWMZBZSAONZ-UHFFFAOYSA-N,4999.0,"This molecule is an orally available benzodiazepine used to treat insomnia. As with most benzodiazepines, quazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from quazepam has not been reported and must be very rare, if it occurs at all.",CHEMBL1200472,,
+[C][C][N][Branch1][N][C][C][N][Ring1][=Branch1][C][C][O][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,URKOMYMAXPYINW-UHFFFAOYSA-N,5002.0,This molecule is an atypical antipsychotic used in the treatment of schizophrenia and bipolar disorder. Use of quetiapine has been associated with serum aminotransferase elevations and in rare instances with clinically apparent acute liver injury.,CHEMBL716,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,JSDRRTOADPPCHY-UHFFFAOYSA-N,,,CHEMBL23389,,
+[C][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][=Branch2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Br][C],CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,MHPZZZZLAQGTHT-UHFFFAOYSA-N,54158.0,This molecule is an amino acid amide.,CHEMBL1605443,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O].[NH4+1],CC(C(=O)[O-])O.[NH4+],0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,RZOBLYBZQXQGFY-UHFFFAOYSA-N,62358.0,"This molecule appears as white solid or liquid. Has no odor. Sinks and mixes with water. (USCG, 1999)",CHEMBL1200747,,
+[C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][C@H1][C@H1][Branch2][Ring1][#Branch2][C][C@H1][Branch2][Ring1][Ring2][C@@H1][Ring1][Branch1][C][=C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][O],CCNC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=C[C@H](CCC2=CC=CC=C2)O)O)O,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,AQOKCDNYWBIDND-UDIRQSBCSA-N,,,,CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1,
+[C][C][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C],CC(C(C1=CC=CC=C1)O)NC,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,KWGRBVOPPLSCSI-UHFFFAOYSA-N,5032.0,This molecule is a natural product found in Ephedra distachya with data available.,CHEMBL279157,,
+[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][#C][S][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,GZUITABIAKMVPG-UHFFFAOYSA-N,5035.0,"This molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).",CHEMBL81,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][Branch2][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HDACQVRGBOVJII-UHFFFAOYSA-N,,,CHEMBL1319316,,
+[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][N][Branch1][C][C][C],CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C,1,0,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,0,VMXUWOKSQNHOCA-UHFFFAOYSA-N,5039.0,This molecule is a histamine type 2 receptor antagonist (H2 blocker) which is widely used for treatment of acid-peptic disease and heartburn. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL1790041,,
+[C][C][C][C][C][C][C][Branch2][Branch2][=N][C][=Branch2][Branch2][Branch2][=C][C][=C][C][=C][C][Branch2][#Branch1][=C][C][C][Branch2][#Branch1][Branch2][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][C][Branch2][=Branch1][=Branch2][C][=Branch2][=Branch1][Ring2][=C][C][Branch2][Branch1][=C][C][=Branch1][C][=O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring2][Ring2][Branch2][Branch1][Branch1][O][Ring2][Ring2][=Branch1][O][C][Branch1][C][C][C][C][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C][C][O][O][C][C][C][C][O][C],CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,QFJCIRLUMZQUOT-UHFFFAOYSA-N,,,CHEMBL3560003,,
+[C][C][=C][Branch2][Ring2][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=N][N][Branch1][N][C][=Branch1][Branch2][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N],CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N,1,1,0,1,1,1,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,CUIHSIWYWATEQL-UHFFFAOYSA-N,10113978.0,"This molecule is a multi-kinase inhibitor active against vascular endothelial growth factor receptors-1, -2 and -3 that is used in the therapy of advanced renal cell carcinoma and soft tissue sarcomas. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy and has been linked to rare, but occasionally severe and even fatal cases of clinically apparent acute liver injury.",CHEMBL477772,,
+[C][O][C][C][Branch2][Ring2][#Branch2][C][C][C][N][C][C][C][=C][Branch1][P][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][=C][C][=Branch1][C][=O][O][C][N][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC,0,0,0,1,0,1,1,0,1,1,1,1,1,0,1,0,1,0,1,1,1,0,0,0,1,1,1,SZLZWPPUNLXJEA-UHFFFAOYSA-N,,,,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,
+[C][O][C][C][Branch2][Ring2][#Branch2][C][C][C][N][C][C][C][=C][Branch1][P][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][=C][C][=Branch1][C][=O][O][C][N][C][=C][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,0,1,0,1,1,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,QEVHRUUCFGRFIF-UHFFFAOYSA-N,5052.0,This molecule is a yohimban alkaloid.,CHEMBL357497,,92340.0
+[C][=N][C][=Branch2][Ring1][=Branch1][=N][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][=Branch1][C][=O][N],C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,IWUCXVSUMQZMFG-UHFFFAOYSA-N,5064.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL34,,
+[C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][S][C][=Branch1][Ring2][=N][Ring1][N][N],C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,FTALBRSUTCGOEG-UHFFFAOYSA-N,5070.0,"This molecule is a neuroprotective agent used for therapy of amyotrophic lateral sclerosis. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and has been linked to rare instances of clinically apparent, acute liver injury.",CHEMBL744,,
+[C][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][N],CC(C12CC3CC(C1)CC(C3)C2)N,0,1,0,1,0,0,1,1,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,UBCHPRBFMUDMNC-UHFFFAOYSA-N,5071.0,This molecule is an antiviral agent used as therapy for influenza A. This molecule has not been associated with clinically apparent liver injury.,CHEMBL959,,
+[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F],CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,RAPZEAPATHNIPO-UHFFFAOYSA-N,5073.0,This molecule is an atypical antipsychotic that is used widely in the treatment of mania and schizophrenia. This molecule therapy is associated with serum aminotransferase elevations and in rare instances has been linked to clinically apparent acute liver injury.,CHEMBL85,,
+[C][C][Branch1][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][O],CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,This molecule is a N-acyl-amino acid.,CHEMBL3182552,,
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][C][C][C],CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,XSVMFMHYUFZWBK-UHFFFAOYSA-N,,,CHEMBL151763,,90506.0
+[C][N][Branch1][C][C][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1],CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,ULFRLSNUDGIQQP-UHFFFAOYSA-N,5078.0,"This molecule is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is functionally related to a N,N-dimethyltryptamine.",CHEMBL905,,
+[C][=Branch1][C][=O][Branch1][C][O-1][O-1].[C][=Branch1][C][=O][Branch1][C][O-1][O-1].[C][=Branch1][C][=O][Branch1][C][O-1][O-1].[La+3].[La+3],C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3],0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,NZPIUJUFIFZSPW-UHFFFAOYSA-H,168924.0,"This molecule is a phosphate binder commonly used in clinical practice. It is marketed under the trade name Fosrenol by Shire Pharmaceuticals. It is the largest of all pills filled in community pharmacies. Sometimes patients forget that Fosrenol is not swallowed whole, but instead should be chewed. This has led to severe choking. It is prescribed for treating high phosphate levels, mainly found in patients with chronic kidney disease. Lanthanum should be taken with meals and binds to phosphate in the diet, preventing phosphate absorption in the intestine.",,O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].[La+3].[La+3],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,RZJQGNCSTQAWON-UHFFFAOYSA-N,5090.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) that selectively inhibits cyclooxgenase-2 (Cox-2), which was used in the therapy of chronic arthritis and mild-to-moderate musculoskeletal pain. This molecule was withdrawn in 2004 because of an association with an increase in cardiovascular events with its long term use. This molecule had also been linked transient serum aminotransferase elevations during therapy and to rare instances of idiosyncratic drug induced liver disease., This molecule is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide., This molecule is used for the treatment of osteoarthritis, rheumatoid arthritis, acute pain in adults, and primary dysmenorrhea, as well as acute treatment of migraine attacks with or without auras. This molecule is a solid. This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. This molecule has a half-life of 17 hours and its mean oral bioavailability at therapeutically recommended doses of 125, 25, and 50 mg is approximately 93%. The proteins that rofecoxib target include elastin and prostaglandin G/H synthase 2. Cytochrome P450 1A2, Cytochrome P450 3A4, Cytochrome P450 2C9, Cytochrome P450 2C8, and Prostaglandin G/H synthase 1 are known to metabolize rofecoxib. On September 30, 2004, Merck voluntarily withdrew rofecoxib from the market because of concerns about increased risk of heart attack and stroke associated with long-term, high-dosage use., This molecule is a synthetic, nonsteroidal derivative of phenyl-furanone with antiinflammatory, antipyretic and analgesic properties and potential antineoplastic properties.  This molecule binds to and inhibits the enzyme cyclooxygenase-2 (COX-2), resulting in an inhibition of the conversion of arachidonic acid to prostaglandins.  COX-related metabolic pathways may represent key regulators of cell proliferation and neo-angiogenesis. Some epithelial tumor cell types overexpress pro-angiogenic COX-2. (NCI04)",CHEMBL122,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2],CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,UHSKFQJFRQCDBE-UHFFFAOYSA-N,5095.0,This molecule is a selective dopamine receptor agonist used in the therapy of Parkinson disease. This molecule therapy is associated with low rate of transient serum enzyme elevations during treatment and has been implicated in rare cases of acute liver injury.,CHEMBL589,,
+[C][C][=C][Branch2][=Branch1][Branch2][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=Branch2][Branch1][Branch1][=C][Branch1][Ring2][N-1][Ring1][Branch1][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][N-1][Ring2][Ring1][=Branch1][C][=C][C][C][=C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O].[Cl-1].[Fe+3],CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3],0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,1,BTIJJDXEELBZFS-UHFFFAOYSA-K,,,,C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.[Cl-].[Fe+3],
+[C][C][C][C][Branch2][Branch2][Branch2][C][Branch2][Branch2][Ring1][C][Branch2][#Branch1][=C][C][=Branch1][=Branch2][=N][O][C][O][C][C][O][C][C][Branch2][=Branch1][=C][C][C][Branch2][=Branch1][Branch1][C][Branch2][Ring2][O][C][Branch2][Ring2][=Branch1][C][Branch1][=N][C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch1][C][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C][C][Branch1][P][C][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][O][Branch1][C][C][O],CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,1,1,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,1,1,0,0,1,0,1,1,RXZBMPWDPOLZGW-UHFFFAOYSA-N,5106.0,"This molecule is a semi-synthetic derivative of the macrolide antibiotic erythromycin that includes an N-oxime side chain on the lactone ring, with antibacterial and anti-malarial activities. This molecule binds to the subunit 50S of the bacterial ribosome, which inhibits bacterial protein synthesis and leads to inhibition of bacterial cell growth and replication.",,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,
+[C][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][#Branch2][=N][C][Branch1][Branch1][C][Ring1][N][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl,0,0,0,1,0,1,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,1,1,1,FJIKWRGCXUCUIG-UHFFFAOYSA-N,13314.0,"This molecule is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an orally available benzodiazepine used in the UK for the treatment of short-term insomnia. It is marketed by Auden Mckenzie (Pharma Division) in 0.5 and 1 mg tablet formulations., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is a drug which is a short to intermediate acting 3-hydroxy benzodiazepine derivative. It possesses hypnotic, anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Lormetazepam is considered a hypnotic benzodiazepine and is officially indicated for moderate to severe insomnia. Lormetazepam is a short-acting benzodiazepine and is sometimes used in patients who have difficulty in maintaining sleep or falling asleep. Hypnotics should only be used on a short-term basis or, in those with chronic insomnia, on an occasional basis.",CHEMBL22097,,
+[C][O][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][C][O][N][C][=Branch1][C][=O][O][C][C][O][C],COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,1,1,1,1,1,0,1,1,1,1,WLCZTRVUXYALDD-IBGZPJMESA-N,56603655.0,This molecule is a polynucleotide aptamer. Pegatinib aids neovascular age-related macular degeneration by binding to VEGF which in order reduces angiogenesis and vessel permeability.  This molecule was granted FDA approval on 17 September 2004.,,COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O,
+[C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,TZRHLKRLEZJVIJ-UHFFFAOYSA-N,119828.0,"This molecule is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It is functionally related to a valdecoxib.",CHEMBL1206690,,
+[C][C@@H1][Branch1][S][C][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][C][P][=Branch1][C][=O][Branch1][=C][O][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],C[C@@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,1,1,0,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,JFVZFKDSXNQEJW-AWEZNQCLSA-N,,,,CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,
+[C][C][C@@][Branch2][Branch2][O][C][C@H1][C][C@@][Branch2][Ring1][O][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Branch2][Branch1][P][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][N][C@H1][Ring1][Branch1][C@@][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Ring2][C@@][Branch1][Branch2][C@@H1][Ring1][N][N][Ring1][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][C][C][O][C][C][=Branch1][C][=O][O][C][O],CC[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,0,1,0,1,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,0,1,0,0,1,1,1,1,JXLYSJRDGCGARV-CFWMRBGOSA-N,13342.0,"Antitumor alkaloid isolated from Vinca rosea. (Merck, 11th ed.)",CHEMBL159,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][O][C][C][C][C][C][C][N][C][C][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O],C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,0,1,0,1,1,1,0,0,1,1,1,1,GIIZNNXWQWCKIB-UHFFFAOYSA-N,5152.0,"This molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It is functionally related to a phenylethanolamine.",CHEMBL1263,,
+[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][O],CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,1,1,0,0,1,1,1,1,1,1,0,1,1,0,0,1,1,0,1,1,1,1,1,0,0,1,1,XNKLLVCARDGLGL-UHFFFAOYSA-N,,,CHEMBL418334,,
+[C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O],C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O,1,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,0,1,0,1,0,0,1,WVYADZUPLLSGPU-UHFFFAOYSA-N,5161.0,This molecule is a nonacetylated dimer of salicylic acid that is used in the treatment of chronic arthritis as an analgesic and antipyretic. This molecule can cause moderate serum aminotransferase elevations when given in high doses in a manner similar to aspirin.,CHEMBL154111,,
+[C][C@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O][O-1].[C][Branch1][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][NH3+1][O],C[C@H]1[C@H](O1)P(=O)(O)[O-].C(C(CO)(CO)[NH3+])O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,1,0,1,1,QZJIMDIBFFHQDW-LMLSDSMGSA-N,10199068.0,This molecule is a phosphonoacetic acid.,CHEMBL1200331,,
+[C][N][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4,0,0,0,1,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,1,0,1,1,1,1,STECJAGHUSJQJN-UHFFFAOYSA-N,5184.0,This molecule is a 3-hydroxy carboxylic acid.,CHEMBL13030,,
+[C][C][C][C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C][=C],CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1,0,0,0,1,0,1,1,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,KQPKPCNLIDLUMF-UHFFFAOYSA-N,5193.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It is functionally related to a barbituric acid. It is a conjugate acid of a secobarbital (1-).",CHEMBL447,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][#C],CC(CC1=CC=CC=C1)N(C)CC#C,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,MEZLKOACVSPNER-UHFFFAOYSA-N,5195.0,"This molecule is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).",CHEMBL8663,,1707.0
+[C][N][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,VGKDLMBJGBXTGI-UHFFFAOYSA-N,6093397.0,This molecule is a member of tetralins.,CHEMBL190573,,
+[C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][F],C(OC(C(F)(F)F)C(F)(F)F)F,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,5206.0,"This molecule is one of the most commonly used volatile anesthetic agents, particularly for outpatient anesthesia and has an excellent safety record. Sevoflurane has been implicated in rare single case reports of severe acute liver injury similar to halothane hepatitis.",CHEMBL1200694,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C],CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,UNAANXDKBXWMLN-UHFFFAOYSA-N,5210.0,"This molecule is a serotonin and norepinephrine reuptake inhibitor which has been used for short- and long-term therapy of obesity, but which was withdrawn from use in the United States in 2010 because of increased risk of cardiovascular events. In large clinical trials, sibutramine therapy was not associated with serum enzyme elevations, and it has only rarely been implicated in cases of clinically apparent, acute liver injury.",CHEMBL1419,,
+[C][C][C][C][=N][N][Branch2][Ring2][S][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][C][C],CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,0,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,BNRNXUUZRGQAQC-UHFFFAOYSA-N,135398744.0,This molecule is used extensively for erectile dysfunction and less commonly for pulmonary hypertension. Sildenafil has been associated with rare instances of clinically apparent liver injury.,CHEMBL192,,
+[C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][NH2+1][S][=Branch1][C][=OH1+1][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N].[Ag+1],C1=CN=C(N=C1)[NH2+]S(=[OH+])(=O)C2=CC=C(C=C2)N.[Ag+],1,0,0,0,0,1,1,1,1,0,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,1,0,GOYDASFKHSBSBH-UHFFFAOYSA-P,,,,Nc1ccc(S(=O)(=[OH+])[NH2+]c2ncccn2)cc1.[Ag+],
+[C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,1,1,0,1,1,1,1,1,1,0,0,1,1,0,1,1,1,0,1,0,1,1,0,1,1,1,1,SEEPANYCNGTZFQ-UHFFFAOYSA-N,5215.0,"This molecule is a sulfonamide antibacterial agent used in the therapy of mild-to-moderate infections due to sensitive organisms. This molecule, like other sulfonamides, is a well known cause of clinically apparent, idiosyncratic liver injury., This molecule is a sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antimicrobial agent, an antiinfective agent, a coccidiostat, an antiprotozoal drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It is functionally related to a sulfanilamide. It is a conjugate acid of a sulfadiazinate., One of the short-acting sulfonamides used in combination with pyrimethamine to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections., This molecule is a Sulfonamide Antibacterial., This molecule is a synthetic pyrimidinyl sulfonamide derivative, short-acting bacteriostatic This molecule inhibits bacterial folic acid synthesis by competing with para amino benzoic acid. It is used in combination with pyrimethamine to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections. (NCI04), This molecule is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the prevention and treatment of certain types of bacterial infections, including the treatment of chancroid, Toxoplasma gondii encephalitis, urinary tract infections, and other infections., This molecule is a natural product found in Apis cerana with data available.",CHEMBL439,,
+[C][C@H1][Branch2][=Branch2][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][Branch1][C][C][O][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O].[C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O],C[C@H]([C@@H](CO)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)O.CC(=O)O.CC(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,QWFYIFWTVZFPRY-AARKYNAGSA-N,,,,CC(=O)O.CC(=O)O.CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],C1=CC=C(C=C1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,VDPYMEBVIDZKMD-UHFFFAOYSA-N,185457.0,This molecule is an oligopeptide.,CHEMBL3183117,,
+[Na+1].[I-1],[Na+].[I-],0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,FVAUCKIRQBBSSJ-UHFFFAOYSA-M,5238.0,This molecule is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.,CHEMBL1644695,,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,IIDJRNMFWXDHID-UHFFFAOYSA-N,5245.0,This molecule is a member of pyridines.,CHEMBL923,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O],CCCCCCCCCCCCCCOS(=O)(=O)O,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,URLJMZWTXZTZRR-UHFFFAOYSA-N,5248.0,This molecule is a sulfuric ester.,CHEMBL1208306,,
+[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][O],CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,0,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,ZBMZVLHSJCTVON-UHFFFAOYSA-N,5253.0,This molecule is a nonselective beta-adrenergic blocker used largely in the therapy cardiac arrhythmias. This molecule has been linked to at least one instance of clinically apparent liver injury.,CHEMBL471,,
+[C][C][C][N][Branch1][=Branch2][C][C][Branch1][Ring2][N][Ring1][=Branch1][C][C][=C][Branch2][Ring2][C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][N][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][F],CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DZZWHBIBMUVIIW-UHFFFAOYSA-N,4921673.0,"cid is 4921673,compound_name is 5-Amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-4-ium-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate,cid_paras is 4921673,Molecular_Weight is 392.4,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 392.16599690,Monoisotopic_Mass is 392.16599690,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 685,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL15273,,
+[C][C][=C][Branch2][Ring2][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1],CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HHZIURLSWUIHRB-UHFFFAOYSA-N,644241.0,This molecule is a selective tyrosine kinase receptor inhibitor used in the therapy of chronic myelogenous leukemia. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL255863,,
+[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch2][Ring1][=C][C][C][Ring1][O][C][C][C][C][Branch1][O][C][Ring1][Branch1][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch2][C],CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,0,0,1,1,0,0,0,1,1,LXMSZDCAJNLERA-UHFFFAOYSA-N,5267.0,This molecule is a steroid lactone.,CHEMBL1562223,,302382.0
+[C][C][C][Branch2][Ring2][Branch1][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N],C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N,0,0,0,1,0,0,1,0,1,1,0,1,1,0,1,0,1,0,0,0,1,0,0,0,0,1,1,XNSAINXGIQZQOO-UHFFFAOYSA-N,32281.0,"This molecule is a recombinant form of thyroid stimulating hormone used in performing certain tests in patients who have or have had thyroid cancer. It is also used along with a radioactive agent to destroy remaining thyroid tissue in certain patients who have had their thyroid gland removed because of thyroid cancer. It is a heterodimeric glycoprotein comprised of two non-covalently linked subunits, an alpha subunit of 92 amino acid residues containing two N-linked glycosylation sites and a beta subunit of 112 residues containing one N-linked glycosylation site. The alpha subunit of thyrotropin alfa, which is the effector region responsible for the stimulation of adenylate cyclase, displays close structural similarity with the alpha subunit of human chorionic gonadotropin (hCG), luteinizing hormone (LH), and follicle-stimulating hormone (FSH). The beta subunit (TSHB) bestows its receptor specificity due to the uniqueness to TSH. The amino acid sequence of thyrotropin alfa is identical to that of human pituitary thyroid stimulating hormone.",,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,
+[C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1],CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,KTUFNOKKBVMGRW-UHFFFAOYSA-N,5291.0,"These molecules is specific tyrosine kinase receptor inhibitor that is used in the therapy of Philadelphia chromosome-positive chronic myelogenous leukemia and gastrointestinal stromal tumors, both of which are marked by an abnormal, constitutively expressed tyrosine kinase that causes unregulated cell growth. These molecules therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury which can be severe and sometimes fatal.",CHEMBL941,,
+[C][C][C][Branch2][=Branch1][Ring2][C][Branch2][Ring2][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][O][C][C][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][Branch1][Branch1][C][Ring1][=Branch1][O][O][N][=C][Branch1][C][N][N][O][N][=C][Branch1][C][N][N][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][Branch1][Ring1][C][=O][O],CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,1,0,1,0,1,0,UCSJYZPVAKXKNQ-UHFFFAOYSA-N,5297.0,"This molecule is the sulfate salt form of streptomycin, an aminoglycoside antibiotic derived from Streptomyces griseus with antibacterial property. Streptomycin sulfate binds to the S12 protein of the bacterial 30S ribosomal subunit, thereby inhibiting peptide elongation and protein synthesis, consequently leading to bacterial cell death.",CHEMBL7763,,
+[C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][Ring2][C][C][#N][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][C][=C][N][C][Ring1][Branch1][=N][C][=N][Ring1][=Branch2],C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,1,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,HFNKQEVNSGCOJV-UHFFFAOYSA-N,17754772.0,This molecule is a pyrrolopyrimidine.,CHEMBL2002099,,347785.0
+[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][Branch1][O][C][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][N][=O],CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,1,1,0,0,1,0,1,0,0,0,1,1,0,0,0,1,1,1,0,0,1,1,0,0,0,1,1,ZSJLQEPLLKMAKR-UHFFFAOYSA-N,5300.0,This molecule is an off-white powder. Melting point 115 °C. Used as an anti-cancer drug. Carcinogenic.,CHEMBL163484,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][Ring1][P][C][=C][C@H1][Ring1][=Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][#Branch1][O][C],CCC(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,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,RYMZZMVNJRMUDD-HGQWONQESA-N,54454.0,"This molecule is a commonly used cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy, and rarely with clinically apparent acute liver injury.",CHEMBL1064,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][O],C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO,1,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,WAEXFXRVDQXREF-UHFFFAOYSA-N,5311.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous T cell lymphoma. This molecule is associated with modest rate of minor serum enzyme elevations during therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL98,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,1,0,1,0,1,0,0,1,1,1,AXOIZCJOOAYSMI-UHFFFAOYSA-N,5314.0,"This molecule is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.",CHEMBL703,,
+[C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,AFNXATANNDIXLG-UHFFFAOYSA-N,5318.0,"This molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL1221,,
+[C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,1,0,0,1,0,1,0,0,1,0,0,1,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,SKIVFJLNDNKQPD-UHFFFAOYSA-N,5320.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL455,,
+[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JLKIGFTWXXRPMT-UHFFFAOYSA-N,5329.0,"Crystals or white powder. (NTP, 1992)",CHEMBL443,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N],C1=CC(=CC=C1N)S(=O)(=O)N,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333.0,"This molecule is a white powder. pH of 0.5% aqueous solution: 5.8-6.1. (NTP, 1992)",CHEMBL21,,
+[C][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][N][Cl],COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl,0,1,0,0,1,1,1,0,0,1,0,1,0,0,0,0,1,0,1,1,1,1,0,0,1,1,0,ZPMNHBXQOOVQJL-UHFFFAOYSA-N,3052762.0,This molecule is a member of benzamides.,CHEMBL117287,,
+[C][C][=C][Branch2][Ring2][C][C][=C][Branch2][Ring1][Ring2][C][Ring1][Branch1][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=C][C][=Branch1][Ring2][=C][Ring1][P][F][C][C][=Branch1][C][=O][O],CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,MLKXDPUZXIRXEP-UHFFFAOYSA-N,,,CHEMBL3186192,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C],CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,0,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,KQKPFRSPSRPDEB-UHFFFAOYSA-N,5358.0,"This molecule is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It is functionally related to a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).",CHEMBL128,,
+[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O],CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O,0,0,0,1,1,0,0,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,MDKGKXOCJGEUJW-UHFFFAOYSA-N,5359.0,"This molecule is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antirheumatic drug, a peripheral nervous system drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.",CHEMBL956,,
+[C][C][C][C][Branch2][Branch2][Ring1][C][C][Branch2][#Branch1][N][C][C][Branch2][#Branch1][=Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][Branch2][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][Ring2][Ring1][S][C][C][C][=C][O][C][C][=Branch1][P][=C][C][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C],CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,QJJXYPPXXYFBGM-UHFFFAOYSA-N,5372.0,This molecule is a natural product found in Streptomyces clavuligerus with data available.,,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,
+[C][C][C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,NKANXQFJJICGDU-UHFFFAOYSA-N,,,CHEMBL2139100,,
+[C][C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][F],CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XUBOMFCQGDBHNK-UHFFFAOYSA-N,5379.0,"This molecule is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. This molecule is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.",CHEMBL31,,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][C][C][Ring1][Branch2][Branch1][C][C][C],CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C,0,1,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,0,OGQICQVSFDPSEI-UHFFFAOYSA-N,5381.0,"This molecule is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It is functionally related to a tazarotenic acid.",CHEMBL1657,,
+[C][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][#Branch2][=N][C][Branch1][Branch1][C][Ring1][N][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,1,1,0,1,1,1,1,SEQDDYPDSLOBDC-UHFFFAOYSA-N,5391.0,"This molecule is an orally available benzodiazepine used in the therapy of insomnia. As with most benzodiazepines, temazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from temazepam has not been reported and must be very rare, if it occurs at all., This molecule is a benzodiazepine., This molecule is capable of eliciting a variety of actions including sedation, hypnosis, skeletal muscle relaxation, anticonvulsant activity, and anxiolytic action.  Although the chemical synthesis of temazepam was established by 1965, mainstream contemporary use of the medication did not occur until it's legitimate use as treatment for insomnia was accepted and approved later on. In particular, before temazepam saw regular prescription use in civilians it was - and still is - employed by the US military as a sedative-hypnotic medication to be taken by soldiers, pilots, etc. to obtain the necessary rest required for medical recovery or scheduled maneuvers and operations. Regardless, temazepam has become one of the most frequently prescribed medications internationally and sees millions of prescriptions every year. Unfortunately, however, given its frequent use and the inherent nature of its pharmacological effects, temazepam - like many other benzodiazepines - possesses a high potential for misuse and is genuinely capable of developing drug tolerance, physical dependence, and addiction in users., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with antidepressant, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic, neocortical and mesencephalic reticular system. This increases the frequency of chloride channel opening events, allowing the flow of chloride ions into the neuron leading to membrane hyperpolarization and decreases neuronal excitability., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine that acts as a gamma-aminobutyric acid modulator and anti-anxiety agent. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA<sub>A</sub>) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.",CHEMBL967,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][P][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][O],CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,FJZZPCZKBUKGGU-UHFFFAOYSA-N,11531537.0,"cid is 11531537,compound_name is N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide;eliglustat tartrate,cid_paras is 11531537,Molecular_Weight is 404.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 11,Exact_Mass is 404.26750763,Monoisotopic_Mass is 404.26750763,Topological_Polar_Surface_Area is 71,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 484,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2,
+[C][N][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch2][=C][Ring1][Branch1][N][=N][Ring1][#Branch2][C][=Branch1][C][=O][N],CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BPEGJWRSRHCHSN-UHFFFAOYSA-N,5394.0,This molecule is an orally administered alkylating agent used largely in the therapy of malignant brain tumors including glioblastoma and astrocytoma. This molecule has been associated with a low rate of serum enzyme elevations during treatment and with rare instances of clinically apparent cholestatic liver injury.,CHEMBL810,,
+[C][O][C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch2][Ring1][=N][C][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O],COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,WYUSVOMTXWRGEK-UHFFFAOYSA-N,54547.0,"This molecule is a third generation semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. This molecule's effect is dependent on its binding to penicillin-binding proteins (PBPs) located in the bacterial cytoplasmic membrane. Binding results in the inhibition of the transpeptidase enzymes, thereby preventing cross-linking of the pentaglycine bridge with the fourth residue of the pentapeptide and interrupting consequent synthesis of peptidoglycan chains. As a result, cefpodoxime inhibits bacterial septum and cell wall synthesis formation.",,COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,
+[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O][C][C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][O][O],COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O,1,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,NRUKOCRGYNPUPR-UHFFFAOYSA-N,5396.0,"This molecule is a semisynthetic derivative of podophyllotoxin with antineoplastic activity. This molecule forms a ternary complex with the enzyme topoisomerase II and DNA, resulting in dose-dependent single- and double-stranded breaks in DNA, DNA: protein cross-links, inhibition of DNA strand religation, and cytotoxicity. This agent acts in the late S or early G phase of the cell cycle. (NCI04)",CHEMBL1571037,,
+[C][C][=C][C@@H1][Branch2][Branch2][=N][C][=Branch1][C][=O][C@@][Branch2][Branch2][Ring2][C@H1][Branch2][#Branch1][=C][C][C@@H1][C@][Branch2][=Branch1][O][C@H1][Ring1][=Branch1][C@@H1][Branch2][Branch1][#Branch1][C@@][Branch1][Branch2][C][Ring1][=N][Branch1][C][C][C][Branch2][Ring2][=Branch2][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][O][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][O][C][C][O][C],CC1=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)OC)C)OC,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BMQGVNUXMIRLCK-DGSGRZIVSA-N,,,,COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,
+[C][O][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring1][=N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][N][O][C],COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,VCKUSRYTPJJLNI-UHFFFAOYSA-N,5401.0,This molecule is a nonselective alpha-1 adrenergic antagonist used in the therapy of hypertension and benign prostatic hypertrophy. This molecule therapy is associated with a low rate of transient serum aminotransferase elevations and to rare instances of clinically apparent acute liver injury.,CHEMBL611,,
+[C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,1,0,1,1,DOMXUEMWDBAQBQ-UHFFFAOYSA-N,1549008.0,This molecule is an orally and topically active allylamine fungicidal agent which is used to treat superficial fungal infections of the skin and nails. This molecule has been clearly linked to rare instances of acute liver injury that can be severe and sometimes fatal.,CHEMBL3183524,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O],CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,XWTYSIMOBUGWOL-UHFFFAOYSA-N,5403.0,"This molecule is a member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.",CHEMBL1760,,
+[C][C][Branch1][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][O][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl,0,0,0,0,1,1,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,BLSQLHNBWJLIBQ-UHFFFAOYSA-N,5404.0,"This molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.",CHEMBL1714574,,
+[C][C][C][C][C][C][Branch1][=N][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][P][Ring1][#Branch1][C],CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,BPEWUONYVDABNZ-UHFFFAOYSA-N,,,CHEMBL166839,,
+[C][C][C][C][C][C][Branch1][#Branch2][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][S][Ring1][#Branch1][C],CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,MUMGGOZAMZWBJJ-UHFFFAOYSA-N,5408.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL268313,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C],CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,0,1,0,VOCBWIIFXDYGNZ-UHFFFAOYSA-N,,,,CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,
+[C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C],CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,0,1,0,PDMMFKSKQVNJMI-UHFFFAOYSA-N,5701990.0,This molecule is a steroid ester.,CHEMBL297687,,25961.0
+[C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C],CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,0,0,0,1,0,0,1,0,1,0,0,1,0,1,1,0,1,0,0,0,1,0,0,1,1,1,1,GKCBAIGFKIBETG-UHFFFAOYSA-N,5411.0,This molecule is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.,CHEMBL698,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C@@H1][Branch2][Ring1][=Branch2][C@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][F][O][C][C][O][C][=Branch1][C][=O][C][C],CCC(=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,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,0,1,0,0,1,0,0,0,1,1,CIWBQSYVNNPZIQ-XYWKZLDCSA-N,21800.0,"These molecules is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a propanoate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a betamethasone.",CHEMBL1200384,,225076.0
+[C][C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][C][C][N][Ring1][Branch1],C1CC(C2=CC=CC=C2C1)C3=NCCN3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,BYJAVTDNIXVSPW-UHFFFAOYSA-N,5419.0,This molecule is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).,CHEMBL1266,,
+[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,UEJJHQNACJXSKW-UHFFFAOYSA-N,5426.0,"This molecule appears as needles or white powder. (NTP, 1992)",CHEMBL468,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][S][C][=N][Ring1][Branch1],C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,1,1,0,1,0,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,1,0,1,0,1,1,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430.0,"This molecule appears as white or cream-colored odorless, tasteless powder. Sublimes above 590 °F. Fluoresces in acidic solution. Formulated as a dust, flowable powder or wettable powder for use as a systemic fungicide and anthelmintic.",CHEMBL625,,
+[C][C@H1][Branch2][Branch2][S][C][N][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][N].[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O].[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O],C1[C@H](CN2[C@@H]1C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O,1,1,0,0,1,1,1,0,0,0,0,1,1,0,1,1,1,0,1,0,1,0,0,1,1,1,0,NEEFMPSSNFRRNC-YVKFFCKOSA-N,70788982.0,This molecule is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).,,NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NCCCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(=O)NCCN)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O,
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C],CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,0,KLBQZWRITKRQQV-UHFFFAOYSA-N,5452.0,This molecule is a phenothiazine and antipsychotic agent that is no longer in common use. This molecule has been linked to rare instances of clinically apparent acute cholestatic liver injury.,CHEMBL479,,
+[C][C][N][Ring1][Ring1][P][=Branch1][C][=S][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],C1CN1P(=S)(N2CC2)N3CC3,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,FOCVUCIESVLUNU-UHFFFAOYSA-N,5453.0,"This molecule is an odorless white crystalline solid. (NTP, 1992)",CHEMBL671,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,1,1,0,0,1,1,1,GFBKORZTTCHDGY-UHFFFAOYSA-N,5454.0,"This molecule is a thioxanthene derivative and a dopamine antagonist with antipsychotic property. This molecule blocks postsynaptic dopamine receptors in the mesolimbic system and medullary chemoreceptor trigger zone, thereby decreasing dopamine activity leading to decreased stimulation of the vomiting center and psychotic effects, such as hallucinations and delusions. In addition, this agent blocks the D2 somatodendritic autoreceptor, thereby increasing dopamine turnover. This molecule possesses weak affinity for the histamine H1 and alpha-adrenergic receptors.",,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,
+[C][C][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][=C][S][Ring1][Branch1][C],CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,PBJUNZJWGZTSKL-UHFFFAOYSA-N,,,CHEMBL1190260,,
+[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GUHPRPJDBZHYCJ-UHFFFAOYSA-N,5468.0,"This molecule is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.",CHEMBL365795,,
+[C][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][O][C][C][C][C][Branch1][O][C][Ring1][Branch1][Branch1][Branch1][C][C][Ring1][=Branch2][C][Branch1][Ring1][C][#C][O],CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O,1,0,0,1,1,1,1,0,0,1,1,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,0,WZDGZWOAQTVYBX-UHFFFAOYSA-N,,,,C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C,
+[C][C][Branch1][Ring2][O][Ring1][Ring1][C][Cl].[C][Branch1][N][C][N][C][C][N][C][C][N][C][C][N][N],C1C(O1)CCl.C(CNCCNCCNCCN)N,1,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,1,1,0,GMRWGQCZJGVHKL-UHFFFAOYSA-N,62816.0,This molecule is a nonabsorbed bile acid sequestrant that is used a therapy of hyperlipidemia and for the pruritus of chronic liver disease and biliary obstruction. This molecule has not been associated with clinically apparent liver injury.,,ClCC1CO1.NCCNCCNCCNCCN,
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][S][S][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][O],CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,ZDRRIRUAESZNIH-UHFFFAOYSA-N,62819.0,"This molecule is a urinary-derived follicle-stimulating hormone (FSH) that is extracted and purified from human urine samples. It consists of two non-covalently linked, non-identical glycoproteins designated as the alpha- and beta- subunits. The alpha- and beta- subunits have 92 and 111 amino acids. The alpha subunit is glycosylated at Asn 51 and Asn 78 while the beta subunit is glycosylated at Asn 7 and Asn 24. This molecule is typically used injected subcutaneously in combination with human chorionic gonadotropin (hCG) to induce ovulation. This molecule may also be used to cause the ovary to produce several follicles, which can then be harvested for use in gamete intrafallopian transfer (GIFT) or in vitro fertilization (IVF).",,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC1=O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][O],CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O,1,1,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,BLJRIMJGRPQVNF-UHFFFAOYSA-N,5478.0,"This molecule is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.",CHEMBL173706,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][O][=N][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C],CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,HJLSLZFTEKNLFI-UHFFFAOYSA-N,5479.0,"This molecule is an orally available, broad spectrum antimicrobial agent used in the treatment of bacterial, protozoal and parasitic infections. This molecule is a nitroimidazole similar to metronidazole and is likely to have a similar spectrum and frequency of side effects, including a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent acute liver injury.",CHEMBL1220,,
+[C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][S],CC(C(=O)NCC(=O)O)S,1,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,0,YTGJWQPHMWSCST-UHFFFAOYSA-N,5483.0,This molecule is a N-acyl-amino acid.,CHEMBL1314,,
+[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O,0,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,0,COKMIXFXJJXBQG-UHFFFAOYSA-N,,,,CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][N][C][=C][Branch1][N][C][=C][C][=N][S][N][=C][Ring1][Branch1][Ring1][=Branch2][Cl],C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,XFYDIVBRZNQMJC-UHFFFAOYSA-N,5487.0,"This molecule is a commonly used muscle relaxant that has been linked to rare instances of acute liver injury, a few of which have been fatal.",CHEMBL1079,,
+[C][C@][C][C][C][C@H1][Branch2][Ring2][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][C@@][Ring2][Ring1][O][Branch1][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C],C[C@]12CCC3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,0,0,0,0,1,0,0,0,1,1,1,1,0,0,0,0,1,0,0,0,1,0,0,0,1,1,0,JWJOTENAMICLJG-VYZSUTEISA-N,,,,CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,
+[C][C][Branch2][Branch1][#Branch2][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][=C][C][Branch1][Branch1][C][Ring1][=Branch1][N][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][O][O][C][C][Branch1][=C][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][N][N],C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,NLVFBUXFDBBNBW-UHFFFAOYSA-N,24014406.0,This molecule is a 2-deoxystreptamine derivative.,CHEMBL14440,,
+[C][C][/C][=C][/C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N],CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,0,0,1,0,0,0,1,1,1,WAOQOSHNKJFOTO-BMGKTWPMSA-N,,,,CCC=CCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)C)C(C)O)C(C)CC,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1],CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,1,1,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,1,0,1,0,OUDSBRTVNLOZBN-UHFFFAOYSA-N,5503.0,"This molecule appears as white to off-white crystalline powder. Odorless or with a slight odor. (NTP, 1992)",CHEMBL817,,
+[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C],CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,1,1,0,0,0,0,1,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,1,0,JLRGJRBPOGGCBT-UHFFFAOYSA-N,5505.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL782,,
+[C][C@][Branch2][Ring1][Ring1][C][N][C][=C][Branch1][Branch2][N][=C][Ring1][Branch1][O][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],C[C@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,XDAOLTSRNUSPPH-DEOSSOPVSA-N,,,CHEMBL5285059,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1],CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-],1,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,1,1,0,1,0,1,1,1,0,UPSPUYADGBWSHF-UHFFFAOYSA-M,5508.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin.",,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,
+[C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,0,1,1,0,1,1,1,0,OOGJQPCLVADCPB-UHFFFAOYSA-N,443879.0,"This molecule is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It is functionally related to a p-cresol.",CHEMBL319757,,
+[C][C][Branch2][Ring2][#Branch1][O][C][C][O][C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][Branch1][Ring2][O][Ring1][#Branch1][Branch1][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C],CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,KJADKKWYZYXHBB-UHFFFAOYSA-N,5284627.0,"This molecule is a unique antiseizure medication that is widely used in treatment of partial and generalized seizures as well as for bipolar disorder, migraines and weight loss. This molecule has been rarely associated with hepatic injury and largely when used in combination with other anticonvulsant medications.",,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,
+[C][C][C][Branch2][Branch1][C][C][=C][Branch1][#Branch1][C][O][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=C][N][=C][C][=C][C][=Branch1][S][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][N][C][N][Branch1][C][C][C][O][O],CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,0,0,0,1,1,1,0,UCFGDBYHRUNTLO-UHFFFAOYSA-N,5515.0,This molecule is a pyranoindolizinoquinoline.,CHEMBL305801,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][#C][=C][Branch1][Ring2][C][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3,1,1,0,1,1,1,1,0,0,1,1,1,1,0,1,1,1,0,0,1,1,0,0,1,1,1,0,XFCLJVABOIYOMF-UHFFFAOYSA-N,3005573.0,"This molecule is a nonsteroidal antiestrogen that is used in the treatment of estrogen receptor positive breast cancer. Long term toremifene therapy has been associated with development of fatty liver, steatohepatitis, cirrhosis, and rare instances of clinically apparent acute liver injury.",CHEMBL3185138,,
+[C][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O],CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,TVYLLZQTGLZFBW-UHFFFAOYSA-N,5523.0,"This molecule is a tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. It is a tertiary amino compound, a tertiary alcohol and an aromatic ether. It is functionally related to a cyclohexanol.",CHEMBL1237044,,
+[C][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][C][N][Ring1][Branch1],C1CCC2=C(C1)C=CC=C2NC3=NCCN3,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,QQJLHRRUATVHED-UHFFFAOYSA-N,5524.0,This molecule is a member of tetralins.,CHEMBL32573,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O],CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,VXFJYXUZANRPDJ-UHFFFAOYSA-N,,,CHEMBL24223,,
+[C][C][C][Branch1][Branch2][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O],C1CC(CCC1CN)C(=O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,GYDJEQRTZSCIOI-UHFFFAOYSA-N,5526.0,This molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It is functionally related to a cyclohexanecarboxylic acid.,CHEMBL292500,,
+[C][C][Branch1][Branch1][C][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],C1C(C1N)C2=CC=CC=C2,1,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,1,1,1,0,AELCINSCMGFISI-UHFFFAOYSA-N,5530.0,This molecule is a nonhydrazine monoamine oxidase inhibitor (MAO inhibitor) used in therapy of severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL313833,,
+[C][C@@][Branch2][=Branch1][O][C][C][C@H1][C@@H1][Branch2][Branch1][#C][C][=Branch1][C][=O][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C@][Ring1][#Branch1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Branch1][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1][O][O][O][O][C][=Branch1][C][=O][N][C][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][Branch1][C][C][C][O],C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O,1,0,0,1,1,0,1,0,1,1,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,1,1,PZTCVADFMACKLU-CCZWQWCCSA-N,,,,CN(C)C1C(=O)C(C(=O)NCNCCCCC(N)C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
+[C][C][N][Branch2][Ring1][=Branch2][C][C][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl],C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,PHLBKPHSAVXXEF-UHFFFAOYSA-N,5533.0,"This molecule is a serotoninergic modulating antidepressant that is used in therapy of depression, aggressive behavior and panic disorder. This molecule therapy can be associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL621,,
+[C][C][C@@H1][C@@][Branch2][#Branch1][P][C@@H1][Branch2][#Branch1][N][C@H1][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=C][C][C@@][Branch2][=Branch1][Ring2][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C][C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C][C][Branch1][P][C][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][C][O][Branch1][C][C][O],CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,AGOYDEPGAOXOCK-AVDMLEEESA-N,,,CHEMBL1671904,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,319665.0
+[C][C][=C][Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=Branch1][=C][=C][C][=C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][C],CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,SHGAZHPCJJPHSC-UHFFFAOYSA-N,5538.0,"This molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.",CHEMBL1235644,,
+[C][C][C][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Branch1][C][Ring1][=Branch1][C][C][Branch1][=N][C][Ring1][=Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][F][O],CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,1,0,1,1,1,1,GFNANZIMVAIWHM-UHFFFAOYSA-N,,,,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,
+[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=Branch2][Ring1][S][=C][Ring1][=Branch1][O][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][#N],CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PYGWGZALEOIKDF-UHFFFAOYSA-N,193962.0,This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule has been associated with transient serum aminotransferase elevations and with hypersensitivity reactions that can be associated with liver injury including acute liver failure.,CHEMBL308954,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][Branch1][=N][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl,1,1,0,1,0,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,JOFWLTCLBGQGBO-UHFFFAOYSA-N,5556.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of insomnia. As with most benzodiazepines, triazolam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from triazolam has been reported but is very rare.",CHEMBL646,,
+[C][N][C][N][C][N][Ring1][=Branch1][C][N][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)NCC(=O)O,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,ROAIXOJGRFKICW-UHFFFAOYSA-N,21945.0,This molecule is a N-acylglycine. It is functionally related to a N-benzoylglycine.,CHEMBL1201104,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[C][Branch1][=Branch2][C][N][C][C][N][C][C][N][N],C(CNCCNCCN)N,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,VILCJCGEZXAXTO-UHFFFAOYSA-N,5565.0,"This molecule appears as a yellowish liquid. Less dense than water. Combustible, though may be difficult to ignite. Corrosive to metals and tissue. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used in detergents and in the synthesis of dyes, pharmaceuticals and other chemicals.",CHEMBL609,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,ZEWQUBUPAILYHI-UHFFFAOYSA-N,5566.0,This molecule is a phenothiazine and antipsychotic agent that no longer commonly used in clinical practice. This molecule is a rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL422,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,0,1,0,1,1,0,0,1,1,0,HWHLPVGTWGOCJO-UHFFFAOYSA-N,5572.0,"This molecule is an oral anticholinergic agent used predominantly in the symptomatic therapy of Parkinson disease and movement disorders. This molecule has not been associated with serum enzyme elevations during treatment, but has been implicated in rare cases of acute liver injury.",CHEMBL1490,,
+[C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C],CC1(C(=O)N(C(=O)O1)C)C,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,1,IRYJRGCIQBGHIV-UHFFFAOYSA-N,5576.0,"This molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by methyl groups at positions 3, 5 and 5. It is an antiepileptic agent. It has a role as a geroprotector and an anticonvulsant.",CHEMBL695,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC,1,0,0,1,0,1,1,0,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,1,FEZBIKUBAYAZIU-UHFFFAOYSA-N,5577.0,"This molecule is an orally available, antiemetic agent used in the therapy of nausea and vomiting associated with medications and gastrointestinal, viral and other illnesses. This molecule has not been linked convincingly to elevations in serum enzymes during therapy and despite widescale use for almost 50 years, it has rarely been linked to instances of clinically apparent liver injury with jaundice.",CHEMBL1201256,,
+[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N],COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[C][C@@H1][C][C@H1][C][C][C@@H1][Branch2][Ring2][P][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][C][C@][Ring1][O][Branch2][Ring1][O][C@H1][Branch2][Ring1][=Branch1][C][C@@][Ring1][#C][Branch1][#C][C@][Ring2][Ring1][C][Branch1][Branch2][C][=Branch1][C][=O][S][C][F][O][C][O][F][C][F],C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F,1,1,0,1,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,MGNNYOODZCAHBA-AZYZPMHWSA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCF,
+[C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=NH1+1][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][C][N][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],CC1=C(C=CC2=C1C(=[NH+]C(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC,1,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,NOYPYLRCIDNJJB-UHFFFAOYSA-O,,,,COc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC,
+[C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][N][Branch1][C][C][C],CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C,1,1,0,1,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,1,1,1,0,1,1,1,1,ZSCDBOWYZJWBIY-UHFFFAOYSA-N,5584.0,"This molecule is a tricyclic antidepressant used in the therapy of major (endogenous) as well as reactive (exogenous) depression. In clinical trials, trimipramine therapy was not associated with an increased rate of elevations in serum aminotransferase levels, and it has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL644,,
+[C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][N][=C][C][C][C][Branch1][=Branch2][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][S][Ring1][#Branch1][C][O],CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,1,1,0,GXPHKUHSUJUWKP-UHFFFAOYSA-N,5591.0,"This molecule was the first thiazolidinedione approved for use in the United States and was licensed for use in type 2 diabetes in 1997, but withdrawn 3 years later because of the frequency of liver injury including acute liver failure associated with its use.",CHEMBL408,,
+[C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,0,0,0,1,1,1,1,1,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,0,BGDKAVGWHJFAGW-UHFFFAOYSA-N,5593.0,"This molecule is a member of acetamides., This molecule is an alkaloid atropine‐derived anticholinergic drug and a non‐selective antagonist of muscarinic acetylcholine (mACh) receptors. Usually available in ophthalmic formulations, tropicamide is used to cause mydriasis and cycloplegia for eye exams or ocular procedures. It is also used in combination with [hydroxyamphetamine] for the same indication. Oral tropicamide has been investigated as a potential drug to relieve sialorrhea in patients with Parkinson's Disease., This molecule is an Anticholinergic. The mechanism of action of tropicamide is as a Cholinergic Antagonist., This molecule is a synthetic muscarinic antagonist with actions similar to atropine and with an anticholinergic property. Upon ocular administration, tropicamide binds to and blocks the muscarinic receptors in the sphincter and ciliary muscle in the eye.  This inhibits the responses from cholinergic stimulation, producing dilation of the pupil and paralysis of the ciliary muscle. This molecule is a diagnostic agent and is used to produce short-duration mydriasis and cycloplegia.",CHEMBL1200604,,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43,0,1,0,0,0,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,ZNRGQMMCGHDTEI-UHFFFAOYSA-N,5595.0,This molecule is an indolyl carboxylic acid.,CHEMBL8197,,
+[C][C][C][N+1][Branch1][Ring2][C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,0,OYYDSUSKLWTMMQ-UHFFFAOYSA-N,5284632.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.",CHEMBL1201344,,
+[C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][O][C][C][C][O][C],CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,YREYEVIYCVEVJK-UHFFFAOYSA-N,5029.0,This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity used in the therapy of gastroesophageal reflux and peptic ulcer disease. This molecule therapy is associated with a low rate of transient and asymptomatic serum aminotransferase elevations and is a rare cause of clinically apparent liver injury.,CHEMBL1219,,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][C][C@H1][Branch2][Ring1][#C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O],C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WOIWWYDXDVSWAZ-RTWAWAEBSA-N,62956.0,"This molecule is a phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of phosphinic acids and a L-proline derivative.",CHEMBL581,,
+[C][C@@H1][C@@H1][Branch1][Branch1][C][Ring1][Ring1][N][C][N][Ring1][#Branch1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][F],C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WVPSKSLAZQPAKQ-SOSAQKQKSA-N,62959.0,"This molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).",CHEMBL1624529,NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,
+[C][C][C][=Branch1][C][=O][O][C@@][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C@@H1][Branch2][Ring1][=Branch2][C@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][Cl][O][C][C][C][=Branch1][C][=O][C][O],CCC(=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)Cl)O)C)C)C(=O)CO,0,0,0,0,0,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,OHYGPBKGZGRQKT-XGQKBEPLSA-N,62965.0,An ester of beclomethasone.,CHEMBL2115116,,
+[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],CC(=O)NCCCS(=O)(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,AFCGFAGUEYAMAO-UHFFFAOYSA-N,71158.0,This molecule is a synthetic amino acid and a neurotransmitter analogue that is used as an alcohol deterrent in management of alcohol dependence and abuse. This molecule has not been linked to serum enzyme elevations during therapy and has not been linked to cases of clinically apparent liver injury.,CHEMBL1201293,,
+[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[N-1][=O].[Na+1].[Na+1].[Na+1].[Na+1].[Fe+3],[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Na+].[Na+].[Fe+3],0,0,0,1,1,1,1,0,0,0,0,1,1,0,1,0,1,0,0,0,1,0,0,1,1,1,0,BQMKAHQKDSZAIQ-UHFFFAOYSA-N,,,,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3].[N-]=O.[Na+].[Na+].[Na+].[Na+],
+[C][C][Branch1][C][C][N][C][=C][Branch1][#Branch1][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,WHBIGIKBNXZKFE-UHFFFAOYSA-N,5625.0,This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule is associated with a low rate of transient serum aminotransferase elevations during therapy and is a rare cause of clinically apparent acute liver injury.,CHEMBL593,,
+[C][N][C][C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][O][=N][C][=C][Ring1][Branch1][C][=O][C][C][Ring2][Ring1][=Branch1],CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,MWTBKTRZPHJQLH-UHFFFAOYSA-N,19371515.0,"This molecule is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is an aldehyde, a member of piperidines, an imidazobenzazepine and a tertiary amino compound.",CHEMBL1201747,,
+[C][C][C][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@H1][Branch2][Ring1][=N][C][C@@H1][C@H1][Ring1][Branch1][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][O][O],CCCCC[C@H](CC[C@@H]1[C@H](C[C@@H]2[C@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O,0,1,0,0,1,1,1,1,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,PAJMKGZZBBTTOY-YRIDSSQKSA-N,,,CHEMBL3561314,CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Ring2][C][C][Branch1][#C][C][Ring1][Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O],CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O,0,1,0,1,0,1,1,0,1,0,0,1,0,0,1,0,1,1,1,1,1,0,0,0,1,1,1,TVHAZVBUYQMHBC-UHFFFAOYSA-N,5311236.0,"This molecule is an oxo monocarboxylic acid, a prostaglandins Falpha and a ketone. It has a role as an antiglaucoma drug and an antihypertensive agent.",,CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)O,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][=N][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C],CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RUDATBOHQWOJDD-UHFFFAOYSA-N,5645.0,This molecule is a natural product found in Anser anser with data available.,,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,
+[C][C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N],CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,HDOVUKNUBWVHOX-UHFFFAOYSA-N,,,CHEMBL1619309,,
+[C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ACWBQPMHZXGDFX-UHFFFAOYSA-N,5650.0,This molecule is a N-acyl-amino acid.,CHEMBL1904197,,
+[C][C][C][Branch2][=N][S][C][Branch2][=N][Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][N][#Branch2][C][Branch2][N][Branch1][C][Branch2][O][#C][O][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][#Branch2][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][=Branch2][=C][C][Branch2][Branch2][#Branch2][C][=Branch1][C][=O][N][C][Branch2][#Branch1][O][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Branch1][=Branch2][C][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch1][O][Ring2][Branch1][C][C][=C][Ring1][#Branch1][Cl][O][N][C][Ring2][Ring1][#C][=O][C][=Branch1][C][=O][O][O][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][O][Cl][C][O][O][O][Branch1][C][C][N][O],CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,MYPYJXKWCTUITO-UHFFFAOYSA-N,,,CHEMBL2448935,,
+[C][C][O][C][=Branch1][C][=O][O][C@@][Branch2][Ring2][Branch1][C][C][C][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][O][C][Cl],CCOC(=O)O[C@@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,DMKSVUSAATWOCU-OEWWVBLQSA-N,,,,CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][Ring1][N][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,MADRIHWFJGRSBP-ZWKOTPCHSA-N,,,CHEMBL80906,O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21,44131.0
+[C][C][=C][Branch2][Ring2][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][#C][C][=C][N][=C][N][Ring1][Branch1][N][=C][C][=C][Ring1][=Branch1],CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5,1,1,0,1,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,0,PHXJVRSECIGDHY-UHFFFAOYSA-N,24826799.0,"This molecule is a tyrosine kinase receptor inhibitor that is used in the therapy of refractory chronic myelogenous leukemia (CML) positive for the Philadelphia chromosome. This molecule is commonly associated with transient elevations in serum aminotransferase levels during treatment, but with only rare instances of clinically apparent acute liver injury.",CHEMBL1171837,,
+[C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N],C=CC(CCC(=O)O)N,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,0,0,1,0,1,1,PJDFLNIOAUIZSL-UHFFFAOYSA-N,5665.0,"This molecule is a GABA derivative that is used in combination with other agents as therapy of refractory complex partial seizures and as monotherapy for infantile spasms. This molecule is associated with a paradoxical decrease in serum enzyme levels during therapy, explained by its direct inhibition of aminotransferase activity. This molecule has not been convincingly linked to cases of clinically apparent liver injury, but was linked to a fatal case of Reye syndrome in a child with severe developmental delay.",CHEMBL89598,,
+[C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,AHYHTSYNOHNUSH-UHFFFAOYSA-N,5464097.0,The active metabolite of the prodrug [Trandolapril].,,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21,
+[C][C][C][=C][C][C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][O][C][N][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][Branch2][Branch1][P][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][C][Ring1][Branch1][C][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][=C][C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][Ring1][N][N][Ring1][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][C][C][O][C][C][=Branch1][C][=O][O][C],CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,1,1,0,0,1,1,1,0,1,0,1,1,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,GBABOYUKABKIAF-UHFFFAOYSA-N,5672.0,This molecule is a vinca alkaloid.,,CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl],CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,LUCXVPAZUDVVBT-UNTBIKODSA-N,54840.0,This molecule is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.,CHEMBL1702,,
+[C][C][O][C][C@H1][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][Cl],C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,0,1,1,1,0,0,1,0,0,0,1,1,OBWASQILIWPZMG-QZMOQZSNSA-N,11949646.0,"This molecule is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes.",CHEMBL2107830,,
+[C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][O][C][C][O][C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br],CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br,1,1,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,1,1,0,JGCMEBMXRHSZKX-UHFFFAOYSA-N,16004692.0,"This molecule is an endothelin receptor antagonist that is used in the therapy of pulmonary arterial hypertension (PAH). This molecule has been associated with a low rate of serum enzyme elevations during therapy, but has yet to be implicated in cases of clinically apparent acute liver injury.",CHEMBL2103873,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][N][Branch2][Ring1][#Branch2][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][O][C],CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC,1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,1,YEEZWCHGZNKEEK-UHFFFAOYSA-N,5717.0,"This molecule is an orally available leukotriene receptor antagonist which is widely used for the prophylaxis and chronic treatment of asthma. This molecule has been linked to rare, but occasionally severe cases of acute liver injury.",CHEMBL603,,
+[C][C][C][Branch1][#Branch1][O][C][Ring1][Branch1][C][O][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N],C1CC(OC1CO)N2C=CC(=NC2=O)N,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,WREGKURFCTUGRC-UHFFFAOYSA-N,5718.0,"This molecule is a pyrimidine 2',3'-dideoxyribonucleoside.",CHEMBL18537,,
+[C][C][N][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][C][=Branch1][C][=O][C],CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,HUNXMJYCHXQEGX-UHFFFAOYSA-N,5719.0,"This molecule is a benzodiazepine receptor agonist and hypnotic that is used as a sleeping pill. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury., This molecule is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States., This molecule is a gamma-Aminobutyric Acid A Receptor Agonist. The mechanism of action of zaleplon is as a GABA A Agonist. The physiologic effect of zaleplon is by means of Central Nervous System Depression., This molecule is a nonbenzodiazepine from the pyrazolopyrimidine class with hypnotic, sedative, anxiolytic, and muscle relaxant properties. This molecule interacts with the gamma-aminobutyric acid (GABA) -A receptor, thereby affecting the chloride channel ionophore complex and potentiating the inhibitory effects of GABA. In addition, zaleplon binds selectively to the brain omega-1 receptor situated on the alpha subunit of the GABA-A/chloride ion channel receptor complex and potentiates t-butyl-bicyclophosphorothionate (TBPS) binding., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States.",CHEMBL1521,,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][=C][Branch1][#C][O][C][Ring1][=Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][C][O][O][O][C][=Branch1][C][=O][O][N][=C][Branch1][C][N][N],CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO,
+[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][N][=N+1][=N-1],CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,HBOMLICNUCNMMY-UHFFFAOYSA-N,,,CHEMBL178240,,
+[Cl][Zn][Cl],Cl[Zn]Cl,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,JIAARYAFYJHUJI-UHFFFAOYSA-L,5727.0,"This molecule is a white crystalline solid. It is soluble in water. It is corrosive to metals and therefore irritating to the skin, eyes and mucous membranes. It is used for preserving wood, in soldering fluxes, as a catalyst in chemical metals and manufacturing, and for many other uses.",CHEMBL1200679,,
+[C][N][Branch1][C][C][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1],CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,ULSDMUVEXKOYBU-UHFFFAOYSA-N,5731.0,This molecule is a member of tryptamines.,CHEMBL120768,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#C][N][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,ZAFYATHCZYHLPB-UHFFFAOYSA-N,5732.0,"This molecule is a benzodiazepine receptor agonist that is used for the treatment of insomnia. This molecule has rarely been implicated in causing serum enzyme elevations and has not been reported to cause clinically apparent liver injury., This molecule is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative., This molecule is a hypnotic drug that was initially approved by the FDA in 1992.  Zolpidem improves sleep in patients with insomnia. It is aimed for use in patients with difficulties initiating sleep. This drug decreases the time to fall asleep (sleep latency), increases the duration of sleep, and decreases the number of awakenings during sleep in patients with temporary (transient) insomnia.  It is available in both immediate acting and extended release forms,.   Its tolerability profile is favorable when administered according to the manufacturer’s instructions, with a low risk of drug withdrawal, drug dependence, and drug tolerance. In addition, zolpidem improves sleep quality in patients suffering from chronic insomnia and can show mild muscle relaxant properties. Research also shows that zolpidem is rapid and effective in restoring brain function for patients in a vegetative state following brain injury. This drug has the propensity to completely or partially reverse the abnormal metabolism of damaged brain cells after injury,., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression. The chemical classification of zolpidem is Pyridines., This molecule is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce.",CHEMBL911,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][O][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N],C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,UBQNRHZMVUUOMG-UHFFFAOYSA-N,5734.0,This molecule is a new generation anticonvulsant that is typically used in combination with other antiepileptic medications for partial onset seizures. This molecule has not been associated with elevations in serum aminotransferase levels and clinically apparent drug induced liver disease has been reported with its use but is very rare.,CHEMBL750,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,GBBSUAFBMRNDJC-UHFFFAOYSA-N,5735.0,"This molecule is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.",CHEMBL135400,,
+[C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C],CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,ZKMNUMMKYBVTFN-UHFFFAOYSA-N,71273.0,"This molecule is the piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline.",,CCCN1CCCCC1C(=O)Nc1c(C)cccc1C,
+[C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][N][C][C@H1][C@@H1][Branch2][Ring1][C][C@@][Ring1][Branch1][Branch1][O][C@@H1][Ring1][#Branch2][C][O][C][=Branch1][C][=O][N][O][C][N][Ring1][N][N],CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N,0,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,NWIBSHFKIJFRCO-WUDYKRTCSA-N,5746.0,"This molecule appears as blue-violet crystals. Used as an anti-tumor antibiotic complex. (EPA, 1998)",CHEMBL105,,
+[C][C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][O][C][Ring1][O][C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][Ring2][C][C][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][F][O][O],C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,KOHIRBRYDXPAMZ-UHFFFAOYSA-N,71301.0,This molecule is a beta-blocker and antihypertensive medication that has additional vasodilatory activity mediated by nitric oxide release. This molecule has yet to be linked to instances of clinically apparent liver injury.,CHEMBL434394,,
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][S][S][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N],CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,1,0,1,0,0,1,0,1,1,1,XNOPRXBHLZRZKH-UHFFFAOYSA-N,,,CHEMBL1717878,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O],CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O,0,0,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,MRBDMNSDAVCSSF-UHFFFAOYSA-N,5775.0,"These molecules is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.",CHEMBL597,,
+[C][N+1][Branch2][Ring2][=N][C][C][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch2][Ring2][=N][C][C][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][C],C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C,0,0,0,0,0,1,0,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,ILVYCEVXHALBSC-XBCOOEMPSA-N,,,,COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)CC2,
+[C][N][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C,1,0,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,IXTMWRCNAAVVAI-UHFFFAOYSA-N,71329.0,"This molecule is an oral class III antiarrhythmic agent used for treatment and prevention of atrial fibrillation and flutter. This molecule has had limited clinical use, but has not been linked to an increased rate of serum enzyme elevations during therapy or to instances of clinically apparent liver injury.",CHEMBL473,,
+[C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][C][N][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C].[C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O],CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,1,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,1,1,ZCJXQWYMBJYJNB-LRDBBFHQSA-N,54949.0,"This molecule is a lipid soluble methotrexate derivative with potential antineoplastic activity.  Trimetrexate glucuronate inhibits the enzyme dihydrofolate reductase, thereby preventing the synthesis of purine nucleotides and thymidylate, with subsequent inhibition of DNA and RNA synthesis.  Trimetrexate glucuronate also exhibits antiviral activity. (NCI04)",CHEMBL2007423,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=CC(O)C(O)C(O)C(O)C(=O)O,
+[C][C][Branch2][Ring1][=N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][#C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][O][N][C][C][C][=Branch1][C][=C][C][C][Ring1][#Branch1],CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,NFEZZTICAUWDHU-UHFFFAOYSA-N,,,,C=C1CCN(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1,
+[NH0][=O],[N]=O,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,1,1,MWUXSHHQAYIFBG-UHFFFAOYSA-N,145068.0,"These molecules are a mixture of gases that are composed of nitrogen and oxygen. Two of the most toxicologically significant nitrogen oxides are nitric oxide and nitrogen dioxide; both are nonflammable and colorless to brown at room temperature. Nitric oxide is a sharp sweet-smelling gas at room temperature, whereas nitrogen dioxide has a strong, harsh odor and is a liquid at room temperature, becoming a reddish-brown gas above 70°F. These molecules are released to the air from the exhaust of motor vehicles, the burning of coal, oil, or natural gas, and during processes such as arc welding, electroplating, engraving, and dynamite blasting. They are also produced commercially by reacting nitric acid with metals or cellulose. These molecules are used in the production of nitric acid, lacquers, dyes, and other chemicals. These molecules are also used in rocket fuels, nitration of organic chemicals, and the manufacture of explosives.",CHEMBL1200689,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][S][S][C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][C][C][N][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N].[C][C][=Branch1][C][=O][O],CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,0,DEXPIBGCLCPUHE-UHFFFAOYSA-N,6918010.0,"cid is 6918010,compound_name is Somatuline,cid_paras is 6918010,Molecular_Weight is 1156.4,Hydrogen_Bond_Donor_Count is 14,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 17,Exact_Mass is 1155.48815915,Monoisotopic_Mass is 1155.48815915,Topological_Polar_Surface_Area is 443,""Unit"":""Ų"",Heavy_Atom_Count is 81,Formal_Charge is 0,Complexity is 2030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CC(=O)O.CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccc3ccccc3c2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O,
+[C][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][O][C],CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC,1,1,0,1,1,1,1,1,0,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XMXHEBAFVSFQEX-UHFFFAOYSA-N,71360.0,This molecule is a second generation (atypical) antipsychotic agent that is used for treatment of schizophrenia. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and has not been linked to instances of clinically apparent acute liver injury.,CHEMBL14376,,
+[C][C][=Branch1][C][=O][O].[C][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][=Branch2][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O],CC(=O)O.C1CC[C@H]2[C@@H](C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)C6C[C@H](CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,HKMZRZUEADSZDQ-QNQUGUDESA-N,,,,CC(=O)O.NC(N)=NCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)NC(CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)NC(CCCN=C(N)N)C(=O)O)CC2CCCCC21,
+[C][C][Branch1][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C1=NC(=CS1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5,1,1,0,1,1,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,ZCIGNRJZKPOIKD-UHFFFAOYSA-N,25151504.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide.",,CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,
+[B][Branch2][Ring1][C][C][=C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][F][O],B1(C2=C(CO1)C=C(C=C2)F)O,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,LFQDNHWZDQTITF-UHFFFAOYSA-N,11499245.0,"This molecule is a member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound and a benzoxaborole.",CHEMBL443052,,
+[C][C][=C][C][=Branch2][Ring1][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C][Branch1][Branch1][O][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C],CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)OCCO)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,AOBORMOPSGHCAX-UHFFFAOYSA-N,71406.0,"D-Alpha-tocopheryl polyethylene glycol 1000 succinate (Tocofersolan, Vedrop), has been developed in Europe as an orally bioavailable source of vitamin E in children suffering from cholestasis. Cholestasis is the reduction or stoppage of bile flow, either to impaired secretion by hepatocytes (liver cells) or obstruction,.  Tocofersolan is a polyethylene glycol derivative of α-tocopherol and synthetic water-soluble version of [DB11251]. Tocofersolan is an oral treatment of vitamin E deficiency due to digestive malabsorption in pediatric patients with congenital chronic cholestasis or hereditary chronic cholestasis. It was approved by the European Medicines Agency (EMA) in June 2009 under the market name Vedrop. Moreover, the agent is capable of demonstrating antioxidant effects that make it a popular component to include in cosmetics and pharmaceuticals as well.  In addition to the above, tocofersolan has been studied as a promising application as an absorption enhancer in drug delivery [MSDS].",,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,
+[C][N][C][C][C@][C@@H1][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C@H1][Ring1][=C][C][=Branch1][C][=O][C][C][Ring1][P],CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,LLPOLZWFYMWNKH-BMEPFDOTSA-N,,,,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,
+[C][C@H1][C][C@H1][C@@H1][C][C][C@@][Branch2][Ring1][P][C@][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C@@H1][Branch2][Ring1][Ring2][C@@H1][Ring1][=Branch2][C@@][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][O][C][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O],C[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)COC(=O)C)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,PLBHSZGDDKCEHR-LFYFAGGJSA-N,5877.0,"This molecule is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, an acetate ester, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a 6alpha-methylprednisolone.",CHEMBL1364144,,
+[C][C@][C][C][C@H1][C@H1][Branch1][=N][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][C][C][O][C][C][C@@H1][C@@][Ring1][N][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C],C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C,1,1,0,0,1,0,0,0,0,1,1,1,1,0,1,0,1,0,1,1,1,0,0,0,0,0,0,QSLJIVKCVHQPLV-PEMPUTJUSA-N,5878.0,"This molecule is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.",CHEMBL1200436,,
+[C][C][Branch1][S][C][=C][Branch1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][F][Cl][O][C][=C][Branch2][Ring1][#Branch2][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][N],CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,1,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,0,KTEIFNKAUNYNJU-UHFFFAOYSA-N,11597571.0,"This molecule is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.",CHEMBL1825138,,334462.0
+[C][C][C][C][C][C@@H1][Branch2][Ring1][N][C][=C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][#C][C@@H1][Ring1][Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O][O].[C][Branch1][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][O],CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O.C(C(CO)(CO)N)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,1,0,1,1,1,IYGXEHDCSOYNKY-NULUWHCBSA-N,,,CHEMBL2138280,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O.NC(CO)(CO)CO,
+[C][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,IKENVDNFQMCRTR-UHFFFAOYSA-N,151171.0,"This molecule is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist and an aquaretic.",CHEMBL1755,,
+[C][C][C@@H1][C@@][Branch2][#Branch1][S][C@@H1][Branch2][#Branch1][O][C@H1][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=N][C][C@@][Branch2][=Branch1][Ring2][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][S][C][O][C@H1][C][C@@][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][O][Branch1][C][C][O].[C][Branch2][Ring2][=C][C@@H1][C@@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O][O],CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O,0,0,0,0,0,1,1,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,1,1,1,1,NNRXCKZMQLFUPL-WBMZRJHASA-N,71469.0,"This molecule is the lactobionate salt form of erythromycin, a broad-spectrum, topical macrolide antibiotic with antibacterial activity. Erythromycin lactobionate diffuses through the bacterial cell membrane and reversibly binds to the 50S subunit of the bacterial ribosome. This prevents bacterial protein synthesis. Erythromycin lactobionate may be bacteriostatic or bactericidal in action, depending on the concentration of the drug at the site of infection and the susceptibility of the organism involved.",CHEMBL1200506,,
+[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S-1][C][=Branch1][C][=O][O-1].[Na+1].[Na+1].[Au+1],C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+],1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,VXIHRIQNJCRFQX-UHFFFAOYSA-K,22318.0,"This molecule is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-).",,O=C([O-])CC([S-])C(=O)[O-].[Au+].[Na+].[Na+],
+[C][=Branch1][#Branch1][=N][C][=Branch1][C][=N][N][Branch1][C][N][N],C(=NC(=N)N)(N)N,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,XNCOSPRUTUOJCJ-UHFFFAOYSA-N,5939.0,This molecule is a member of guanidines.,CHEMBL4297654,,
+[O-1][99Tc][=Branch1][C][=O][=Branch1][C][=O][=O].[Na+1],[O-][99Tc](=O)(=O)=O.[Na+],0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,MKADDTFVKFMZGF-PUQAOBSFSA-N,23689036.0,This molecule is a Radioactive Diagnostic Agent. The mechanism of action of technetium tc-99m sodium pertechnetate is as a Radiopharmaceutical Activity.,,O=[Tc](=O)(=O)[O-].[Na+],
+[C][C][C@@][Branch2][Branch2][N][C][C@@H1][C][C@@][Branch2][Ring1][O][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Branch2][=Branch1][C][C][=C][Branch2][Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][N][C@H1][Ring1][Branch1][C@@][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Branch1][C@@][Branch1][=Branch2][C@@H1][Ring1][N][N][Ring1][S][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][C][C][O][C][C][=Branch1][C][=O][O][C][O],CC[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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OGWKCGZFUXNPDA-XQKSVPLYSA-N,5978.0,This molecule appears as a white crystalline solid. Melting point 218 °C. Used as an antineoplastic.,CHEMBL90555,,49988.0
+[C][C][Branch1][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][C@][Branch1][Branch1][C][O][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,1,1,BLMPQMFVWMYDKT-NZTKNTHTSA-N,11556711.0,"This molecule is an irreversible proteasome inhibitor and antineoplastic agent that is used in treatment of refractory multiple myeloma. This molecule is associated with a low rate of serum enzyme elevations during treatment and has been implicated to rare instances of clinically apparent, acute liver injury some of which have been fatal.",CHEMBL451887,,
+[C][C][N][C@H1][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C].[C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][C][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][O],CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,0,1,0,YPIMJBXEIGRISS-LARVRRBISA-N,24762228.0,"cid is 24762228,compound_name is (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide,cid_paras is 24762228,Molecular_Weight is 699.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 17,Rotatable_Bond_Count is 14,Exact_Mass is 699.22124611,Monoisotopic_Mass is 699.22124611,Topological_Polar_Surface_Area is 272,""Unit"":""Ų"",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 909.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][C@@H1][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][P][=Branch1][C][=O][Branch2][Ring2][Ring1][O][C][C@@H1][C@H1][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][Branch1][C][C][F][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3,1,1,0,1,1,1,1,0,0,0,0,1,0,0,0,1,1,0,1,1,1,0,0,0,0,1,0,TTZHDVOVKQGIBA-FMYSVHDWSA-N,,,CHEMBL3186678,CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1,
+[C][N][Branch1][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][#Branch1][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][Cl][O][C@@H1][C][C][O][C][Ring1][Branch1],CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4CCOC4,1,1,0,1,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,1,0,0,1,1,1,ULXXDDBFHOBEHA-QDLOVBKTSA-N,,,CHEMBL2347958,,381908.0
+[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N].[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O],C[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)N.CS(=O)(=O)O.CS(=O)(=O)O,1,1,0,1,1,0,1,0,1,1,0,1,0,0,1,0,1,1,0,1,1,0,0,0,1,1,1,CETWSOHVEGTIBR-FORAGAHYSA-N,11597697.0,"This molecule is the dimesylate form and prodrug of the d-isomer of amphetamine, a non-catecholamine sympathomimetic amine with central nervous system (CNS) stimulating activity. Upon administration, lisdexamphetamine is converted to dextroamphetamine through cleavage of the lysine group. Dextroamphetamine acts by facilitating the release of catecholamines, particularly noradrenaline and dopamine, from its storage sites in nerve terminals in the CNS, and inhibits their uptake within the mesocorticolimbic system, a major component of the brain reward system, resulting in measurable behavioral changes such as euphoria, mental alertness and excitement and appetite suppression. As a CNS stimulant, this agent may increase blood pressure.",CHEMBL1201178,,
+[C][C][Branch1][C][C][C][C][C][N][C][C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][=C][=O][O][C][O][C],CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,MKJIEFSOBYUXJB-UHFFFAOYSA-N,6018.0,"These molecules are agents that cause a depletion of neuroactive peptides such as dopamine in nerve terminals and are used to treat chorea due to neurodegenerative diseases (such as Huntington chorea) or dyskinesias due to neuroleptic medications (tardive dyskinesia). As of 2019, three VMAT2 inhibitors have become available in the United States for management of dyskinesia syndromes, each with a somewhat different spectrum of approved indications: tetrabenazine (Xenazine and generics: 2008), deutetrabenazine (Austedo: 2017) and valbenazine (Ingressa: 2017). The VMAT2 inihibitors have not been associated with serum enzyme elevations during therapy or linked to instances of clinically apparent liver injury, but they have had limited general clinical use.",CHEMBL117785,,
+[C][N][Branch1][C][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O],CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,PNVNVHUZROJLTJ-UHFFFAOYSA-N,5656.0,This molecule is a serotonin and norepinephrine reuptake inhibitor widely used as an antidepressant. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL637,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch3][Ring1][C][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N].[C][C@H1][Branch3][Ring1][O][C][C@@H1][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CN.C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC7=CC=CC=C7)N)O,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,1,0,1,1,1,VOMXSOIBEJBQNF-UTTRGDHVSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)C(C)O)C(C)C.CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O)C(C)CC)C(C)O)C(C)C,
+[C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O],CNC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,0,0,0,1,1,1,1,0,1,0,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,LZPZPHGJDAGEJZ-AKAIJSEGSA-N,219024.0,This molecule is a purine nucleoside.,CHEMBL317052,,
+[C][C][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,1,BMKDZUISNHGIBY-UHFFFAOYSA-N,30623.0,This molecule is a N-alkylpiperazine.,CHEMBL444186,,
+[C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,0,KCXVZYZYPLLWCC-UHFFFAOYSA-N,6049.0,"This molecule is a colorless crystalline solid. It is slightly soluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. It is used in chemical analysis, to make detergents and cleaning compounds, and for many other uses.",CHEMBL858,,
+[C][=C][Branch2][Branch1][O][C][=Branch2][Branch1][C][=C][Branch2][Ring2][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][I][I][I][C][=Branch1][C][=O][O][I],C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,1,1,0,0,1,1,0,FFINMCNLQNTKLU-UHFFFAOYSA-N,3739.0,"This molecule is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).",CHEMBL1165268,,
+[C][Branch1][Ring1][C][S][N],C(CS)N,1,1,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,UFULAYFCSOUIOV-UHFFFAOYSA-N,6058.0,"This molecule is a simple aminothiol molecule that is used to treat nephropathic cystinosis, due to its ability to decrease the markedly elevated and toxic levels of intracellular cystine that occur in this disease and cause its major complications. This molecule has been associated with serum enzyme elevations when given intravenously in high doses, but it has not been shown to cause clinically apparent acute liver injury.",CHEMBL602,,
+[C][C][C][=C][C][=C][C][=Branch2][=Branch1][=Branch2][=C][Branch2][Branch1][S][C][=Branch2][Branch1][Branch2][=C][C][=N][C][=Branch2][Ring2][C][=C][C][=N][C][=Branch1][=C][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][O][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][=Branch1][=C][Ring2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][N][Ring2][Ring2][C][C][Branch1][C][C][O][C].[Na+1],CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)O)C.[Na+],0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,GPVSXPYOJDJYKH-UHFFFAOYSA-N,3086257.0,"This molecule is the sodium salt of a mixture of oligomers formed by ether and ester linkages of up to eight porphyrin units with photodynamic activity. Absorbed selectively by tumor cells, porfimer produces oxygen radicals after activation by 630 nm wavelength laser light, resulting in tumor cell cytotoxicity. In addition, tumor cell death may occur due to ischemic necrosis secondary to vascular occlusion that appears to be partly mediated by the release of thromboxane A2.",,CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5C(C)O)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C.[Na+],
+[C][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][#C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][O],C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,BCEHBSKCWLPMDN-MGPLVRAMSA-N,71616.0,"This molecule is a triazole antifungal agent used primarily in the treatment or prevention of aspergillosis and candidal infections. This molecule therapy is associated with transient, asymptomatic serum aminotransferase elevations and is a known cause of clinically apparent acute drug induced liver injury.",CHEMBL638,,
+[C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)N[C@H](COC)C(=O)NCC1=CC=CC=C1,1,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,1,0,1,1,1,1,VPPJLAIAVCUEMN-GFCCVEGCSA-N,219078.0,This molecule is an amino acid derivative with a unique anticonvulsant activity that is used in combination with other agents as therapy of partial onset seizures. This molecule therapy is associated with a low rate of transient serum enzyme elevations and has been linked to rare instances of clinically apparent liver injury.,CHEMBL58323,,
+[H+1].[H+1].[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][=N][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],[H+].[H+].CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3],0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,0,PCZHWPSNPWAQNF-LMOVPXPDSA-K,131704314.0,"This molecule is a paramagnetic gadolinium-containing contrast agent in which its salt form, gadoxetate disodium, is used for intravenous injection. Ethoxybenzyl diethylenetriaminepentaacetic acid is the moiety that chelates with a gadolinium ion and forms a stable complex with it to make up the drug. It is marketed by Bayer HealthCare Pharmaceuticals and FDA approved on July 3, 2008.",,CCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Gd+3].[H+].[H+],
+[C][C@H1][Branch2][Ring1][=N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][C@@H1][C@@H1][Branch2][Ring1][=C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][Ring2][N][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N(N3)P(=O)(O)O)C4=CC=C(C=C4)F,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,BARDROPHSZEBKC-OITMNORJSA-N,135413538.0,This molecule is an intravenously administered antiemetic drug. It is a prodrug of Aprepitant. It aids in the prevention of acute and delayed nausea and vomiting associated with chemotherapy treatment.,CHEMBL1199324,,
+[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Ca+2],CC(=O)[O-].CC(=O)[O-].[Ca+2],0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,VSGNNIFQASZAOI-UHFFFAOYSA-L,6116.0,"This molecule is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has a role as a chelator. It contains an acetate.",CHEMBL1200800,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N].[C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=N][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C].[O],CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.O,0,0,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,0,1,1,1,0,0,1,1,1,KZDCMKVLEYCGQX-UDPGNSCCSA-N,,,CHEMBL1200936,,
+[C][C][C][Branch1][Ring2][C][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O].[N].[N].[Pt],C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt],1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,0,1,0,1,1,1,1,DVQHYTBCTGYNNN-UHFFFAOYSA-N,6603770.0,"cid is 6603770,compound_name is Lopac-C-2538,cid_paras is 6603770,Molecular_Weight is 373.27,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 0,Exact_Mass is 373.060151,Monoisotopic_Mass is 373.060151,Topological_Polar_Surface_Area is 76.6,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 177,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes",,N.N.O=C(O)C1(C(=O)O)CCC1.[Pt],
+[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O].[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O].[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O],CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,QPEOIOLHJXXJFN-GNGJDXFDSA-N,,,,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCCCCCCCC(=O)O,
+[C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][O][C][O][C][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,CMPAGYDKASJORH-YSSFQJQWSA-N,55331.0,The active metabolite of the prodrug [Moexipril].,CHEMBL1201405,,
+[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][C][N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C],C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,MEUCPCLKGZSHTA-XYAYPHGZSA-N,16136245.0,"This molecule is a parenterally administered, gonadotropin releasing hormone (GnRH) antagonist that effectively blocks androgen production and is used to treat advanced prostate cancer. This molecule therapy is associated with serum enzyme elevations during therapy, but has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL415606,,
+[C][O][C][=N][C][=Branch2][Ring1][N][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][N],COC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,1,1,0,1,1,1,1,1,0,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,IXOXBSCIXZEQEQ-KQYNXXCUSA-N,,,CHEMBL406852,,
+[C][C][=Branch1][C][=O][C@][Branch2][Ring1][P][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][O],CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,0,0,0,0,1,0,1,0,1,1,0,1,0,0,1,0,1,0,1,1,0,0,1,0,0,1,0,DBPWSSGDRRHUNT-CEGNMAFCSA-N,6238.0,"This molecule is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a progesterone.",CHEMBL1062,,
+[C][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][O][O][C@H1][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Branch1][C][F][Branch1][C][F][F][C][O][O],C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O,0,0,0,1,1,0,1,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,VSQQQLOSPVPRAZ-RRKCRQDMSA-N,6256.0,"This molecule is the combination of an antineoplastic pyrimidine analogue (trifluridine) with an inhibitor of its metabolism (tipiracil) that is used in the therapy of refractory, metastatic colorectal cancer. This molecule is associated with a low rate of transient serum enzyme elevations during therapy, but has not been implicated in cases of clinically apparent acute liver injury with jaundice.",CHEMBL1129,,
+[O-2].[O-2].[O-2].[249Cf].[249Cf],[O-2].[O-2].[O-2].[249Cf].[249Cf],0,1,0,1,0,1,1,0,1,0,0,1,0,0,1,0,0,0,1,1,1,0,0,1,1,1,0,NXNFSFOCVGWVMN-RYUPKEJBSA-N,,,,[Cf].[Cf].[O-2].[O-2].[O-2],
+[C][C][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][Branch2][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][C][Branch1][#Branch2][C][C][Branch1][Branch1][C][Ring1][=Branch1][=C][O][O][C],CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,HKXBNHCUPKIYDM-UHFFFAOYSA-N,,,,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][=N][Ring1][Branch2][C][C][Branch2][O][#C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch2][=Branch2][#Branch2][C][Branch2][Branch2][S][C][C][Branch2][Branch2][#Branch2][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch2][=Branch1][#Branch1][=C][C][Branch2][Branch1][=Branch2][C][Branch2][Ring2][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][Branch2][Ring1][=C][C][Branch2][Ring1][Ring1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][=Branch2][=C][Ring2][Ring1][=Branch1][N-1][Ring2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][O].[O].[Co],CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(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],0,1,0,1,1,0,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,0,ITFLMCXLENHUAD-UHFFFAOYSA-L,70678542.0,This molecule is a member of cobalamins. It has a role as an anti-anaemic agent and an antidote to cyanide poisoning. It is a conjugate base of an aquacob(III)alamin.,,CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.O.[Co],
+[C][C][N][Branch2][Ring2][Branch1][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F],C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F,1,1,0,1,1,1,1,0,0,0,0,1,0,1,0,1,1,0,1,1,0,1,0,1,1,1,0,MBBCVAKAJPKAKM-UHFFFAOYSA-N,9853053.0,"This molecule is a cholesterol lowering agent that acts by inhibition of the microsomal triglyceride transfer protein and is used to treat the severe lipid abnormalities of familial hypercholesterolemia. This molecule is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy that are usually accompanied by an increase in hepatic fat. Long term therapy with lomitapide has been linked to development of steatohepatitis and hepatic fibrosis.",CHEMBL354541,,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,1,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,IIBYAHWJQTYFKB-UHFFFAOYSA-N,39042.0,"This molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant, a geroprotector and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It is functionally related to a propionic acid.",CHEMBL264374,,
+[C][C][C][Ring1][Ring1][N][C][=N][C][=Branch2][Ring1][=Branch1][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][C][C@@H1][Branch1][Branch1][C][=C][Ring1][Branch1][C][O][N].[C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][O][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N],C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N.C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,0,UGWQMIXVUBLMAH-IVVFTGHFSA-N,,,,Nc1ccn(C2CSC(CO)O2)c(=O)n1.Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,
+[C][N][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O].[C][N][C][C@@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O].[C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3],1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,LGMLJQFQKXPRGA-VPVMAENOSA-K,55466.0,This molecule is a gadolinium coordination entity. It has a role as a MRI contrast agent. It contains a gadopentetate.,,CNCC(O)C(O)C(O)C(O)CO.CNCC(O)C(O)C(O)C(O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3],
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@][Branch1][#Branch1][C][C@@H1][Ring1][Ring1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl-1],CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.[Cl-],1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,XNCDYJFPRPDERF-PBCQUBLHSA-N,163701.0,This molecule is a member of acetamides.,CHEMBL1237129,,
+[C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][F],C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F,1,1,0,1,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,1,1,1,1,POGQSBRIGCQNEG-UHFFFAOYSA-N,129228.0,This molecule is a unique anticonvulsant that is used in combination with other agents as therapy of severe forms of seizure disorders. This molecule therapy is associated with a low rate of transient serum enzyme elevations and with rare instances of clinically apparent liver injury.,CHEMBL1201754,,
+[C][C][Branch2][Ring2][N][C@@H1][Branch2][Ring2][Ring1][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C].[C][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C@H1][Branch1][#Branch2][/C][=Branch1][Ring2][=C][/C][O][/O][Ring1][#Branch2][C][=Branch1][C][=O][O],CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C.C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,XWMVMWTVLSLJGY-FAJPTIRJSA-N,,,CHEMBL3137696,,
+[C][N+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C],C[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,0,0,0,0,1,1,0,0,1,0,0,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,YXSLJKQTIDHPOT-UHFFFAOYSA-N,47319.0,"This molecule is a diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and a diester.",CHEMBL1360,,108954.0
+[C][N+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C[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-],0,0,0,0,1,1,0,0,1,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,XXZSQOVSEBAPGS-UHFFFAOYSA-L,47320.0,This molecule is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.,CHEMBL1200527,,
+[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N].[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N],CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,1,1,0,1,1,1,1,0,1,0,0,0,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WZRJTRPJURQBRM-UHFFFAOYSA-N,358641.0,"This molecule is a fixed antibiotic combination that is widely used for mild-to-moderate bacterial infections and as prophylaxis against opportunistic infections. Like other sulfonamide-containing medications, this combination has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL58061,,
+[C][C][#C][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=C][C][=C][C][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][C@@H1][Ring1][Branch1][C][C][=Branch1][#Branch2][=C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][N][O][O],CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,0,HIFJCPQKFCZDDL-NYBPDPFASA-N,,,,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,
+[C][N][C][=C][N][C][Ring1][Branch1][=S],CN1C=CNC1=S,1,0,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,1,0,1,0,1,0,PMRYVIKBURPHAH-UHFFFAOYSA-N,1349907.0,"This molecule is an antithyroid medication which is now considered the first line agent for medical therapy of hyperthyroidism and Graves disease. This molecule has been linked to serum aminotransferase elevations during therapy as well as to a clinically apparent, idiosyncratic liver injury that is typically cholestatic and self-limited in course.",CHEMBL1515,,
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F],C(C(F)(F)F)(C(F)(F)F)(F)F,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,QYSGYZVSCZSLHT-UHFFFAOYSA-N,6432.0,"This molecule is a colorless, odorless gas. It is relatively inert. The mixture is nonflammable and nontoxic, though asphyxiation may occur because of displacement of oxygen. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket.",CHEMBL1663,,
+[C][C@][C][C@@H1][Branch2][Branch1][=Branch1][C@][Branch2][Ring2][P][C@H1][Branch2][Ring1][N][C@@H1][Ring1][=Branch1][C][C@@H1][C@][Ring1][=Branch2][Branch1][N][O][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring2][Ring1][Branch2][C][F][O],C[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,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,YNDXUCZADRHECN-JNQJZLCISA-N,6436.0,"This molecule is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It is functionally related to a triamcinolone. It derives from a hydride of a pregnane.",CHEMBL1504,,157730.0
+[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][#C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F],C[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,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,0,1,0,1,1,VWUXBMIQPBEWFH-WCCTWKNTSA-N,104741.0,"This molecule is a steroidal antiestrogen that is used in the treatment of hormone-receptor positive metastatic breast cancer. This molecule therapy can be associated with serum enzyme elevations, but has yet to be linked to instances of clinically apparent acute liver injury in the published literature.",CHEMBL1358,,
+[C][C][=C][Branch2][Branch1][#Branch1][C][=Branch2][Branch1][C][=C][Branch2][Ring2][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][O][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][Br][O][Br][Br][O][Br],CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,0,1,0,FRPHFZCDPYBUAU-UHFFFAOYSA-N,6451.0,This molecule is a member of benzofurans.,CHEMBL145704,,
+[C][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,1,1,0,0,1,1,1,0,0,0,1,1,0,0,0,1,1,0,1,1,0,1,0,0,1,1,0,IVTVGDXNLFLDRM-HNNXBMFYSA-N,135400182.0,"This molecule is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase.",CHEMBL225071,,
+[C][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][C][S][C@H1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][O][C][C][=C][C][=C][O][Ring1][Branch1][C][O][C][=Branch1][C][=O][N],CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,KEJCWVGMRLCZQQ-OBEQYXGQSA-N,47419.0,"This molecule is a second generation semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. Cefuroxime's effect is dependent on its binding to penicillin-binding proteins (PBPs) located in the bacterial cytoplasmic membrane. Binding results in the inhibition of the transpeptidase enzymes, thereby preventing cross-linking of the pentaglycine bridge with the fourth residue of the pentapeptide and interrupting consequent synthesis of peptidoglycan chains. As a result, cefuroxime inhibits bacterial septum and cell wall synthesis formation.",,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,
+[C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][/N][=C][\C][=C][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][/-Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O],C1=CC(=C(C=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)C(=O)O)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,0,ULGVHUUBIHTFAM-LZYBPNLTSA-N,,,,O=C(O)C1=CC(=NNc2ccc(O)c(C(=O)O)c2)C=CC1=O,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3,0,0,0,1,0,0,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,1,0,1,1,0,JTJMJGYZQZDUJJ-UHFFFAOYSA-N,6468.0,"These molecules is an illegal, hallucinogenic drug that was initially used as an anesthetic agent in the 1950s and early 1960s, but was then withdrawn in 1965 because of dissociative hallucinogenic effects that were often disturbing and sometimes severe and prolonged. The “out-of-body” intense psychological and behavioral effects of low doses of phencyclidine led to its abuse. In the late 1960s and 1970s, phencyclidine (“angel dust”) became a widely used hallucinogenic drug. The effects were often extreme, marked by acute psychosis and aggressive and violent behaviors, and overdoses led to many emergency room visits and deaths from status epilepticus, hyperthermia, rhabdomyolysis and subsequent renal, respiratory and hepatic failure.",CHEMBL275528,,
+[C][C@][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N].[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O],C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,IVTMXOXVAHXCHI-YXLMWLKOSA-N,104778.0,"This molecule is an orally available combination of carbidopa, an inhibitor of aromatic amino acid decarboxylation, and levodopa, an inert, metabolic precursor to dopamine, with dopaminergic and antiparkinsonian properties. Upon oral administration, levodopa crosses the blood-brain barrier (BBB) and is decarboxylated to dopamine via dopa decarboxylase in the brain, promoting increased activation of dopamine receptors. Carbidopa inhibits dopa decarboxylase in the periphery, thereby preventing decarboxylation of levodopa in extracerebral tissues and increasing the delivery of dopamine to the central nervous system (CNS). As carbidopa does not cross the BBB, it does not interfere with CNS levodopa metabolism.",,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O.NC(Cc1ccc(O)c(O)c1)C(=O)O,
+[C][C][Branch1][=C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,1,0,0,1,1,1,0,0,0,1,0,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,6476.0,"This molecule is a succinimide-based anticonvulsant similar to ethosuximide that is used for absence (petit mal) seizures in both adults and children. This molecule was associated with hepatic injury in experimental animals, but has not been linked to serum enzyme elevations during treatment or to cases of clinically apparent liver injury with jaundice.",CHEMBL697,,
+[C][=C][C@H1][Branch1][O][C][C@@H1][Branch1][=Branch1][C@H1][Ring1][Branch1][C][O][O][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N],C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2NC(=NC3=O)N,1,1,1,0,1,0,1,0,1,0,1,1,0,0,0,1,1,0,1,0,1,1,0,0,0,1,0,QDGZDCVAUDNJFG-FXQIFTODSA-N,135398508.0,"This molecule is a guanosine nucleoside analogue used in the treatment of chronic hepatitis B virus (HBV) infection. This molecule therapy can be associated with flares of the underlying hepatitis B during or after therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL713,,
+[C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O],CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,ODAIHABQVKJNIY-PEDHHIEDSA-N,72022.0,"This molecule is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.",CHEMBL1201368,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4,1,1,0,1,1,1,1,0,0,0,1,1,1,0,1,1,1,0,0,1,0,1,0,1,1,1,1,RITAVMQDGBJQJZ-UHFFFAOYSA-N,6450551.0,"This molecule is an oral tyrosine kinase inhibitor selective for vascular endothelial growth factor (VEGF) receptors -1, -2 and -3 that is used in the therapy of advanced renal cell carcinoma. This molecule therapy is commonly associated with transient elevations in serum aminotransferase that are generally mild and asymptomatic. This molecule has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL1988437,,347201.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][N][C][Ring1][#Branch2][=O][C],CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0,1,1,1,WINHZLLDWRZWRT-UHFFFAOYSA-N,5329102.0,This molecule is multi-specific tyrosine kinase receptor inhibitor that is used in the therapy of gastrointestinal stromal tumors and advanced renal cell carcinoma. This molecule therapy is associated with transient elevations in serum aminotransferase and bilirubin levels and rare instances of clinically apparent acute liver injury.,CHEMBL1990885,,
+[C][C][O][P][=Branch1][C][=O][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O][O][C][C],CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC,1,0,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,0,YAKWPXVTIGTRJH-UHFFFAOYSA-N,104799.0,"This molecule is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.",CHEMBL549386,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][N][Branch1][Branch1][C][Ring1][Branch1][=S][C],CCOC(=O)N1C=CN(C1=S)C,1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,1,CFOYWRHIYXMDOT-UHFFFAOYSA-N,31072.0,"This molecule is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.",CHEMBL508102,,
+[C][Branch1][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][O],C(C(CO)(CO)N)O,1,1,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,LENZDBCJOHFCAS-UHFFFAOYSA-N,6503.0,This molecule is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.,CHEMBL1200391,,
+[O-1][S][=Branch1][C][=O][=Branch1][C][=S][O-1],[O-]S(=O)(=S)[O-],0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,1,DHCDFWKWKRSZHF-UHFFFAOYSA-L,1084.0,"This molecule is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).",,O=S([O-])([O-])=S,
+[C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][S][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][N][C][=C][N][=C][Ring1][Branch1][Cl].[N+1][=Branch1][C][=O][Branch1][C][O][O-1],C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-],0,0,0,0,0,1,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,ZHPWRQIPPNZNML-UHFFFAOYSA-N,47471.0,"This molecule is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).",CHEMBL1200398,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][N+1][=Branch1][C][=O][O-1][C][#N],CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,JRURYQJSLYLRLN-UHFFFAOYSA-N,5281081.0,"This molecule is a catechol-O-methyltransferase inhibitor used in the therapy of Parkinson disease as adjunctive therapy in combination with levodopa and carbidopa. This molecule has been associated with a low rate of serum enzyme elevations during treatment, but has yet to be implicated in cases of clinically apparent acute liver injury with jaundice.",CHEMBL5305350,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][N+1][=Branch1][C][=O][O-1],CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,MIQPIUSUKVNLNT-UHFFFAOYSA-N,4659569.0,"This molecule is a catechol-O-methyltransferase inhibitor used in the therapy of Parkinson disease as adjunctive therapy in combination with levodopa and carbidopa. This molecule has been associated with serum enzyme elevations during treatment and with several instances of clinically apparent acute liver injury, which can be severe and even fatal.",CHEMBL1324,,
+[C][C][N][Branch2][Ring1][#C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch1],C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5,1,0,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,HXGBXQDTNZMWGS-UHFFFAOYSA-N,444031.0,"This molecule is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide.",,NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,
+[C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][Ring1][#Branch2],C1C2CNCC1C3=CC4=NC=CN=C4C=C23,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JQSHBVHOMNKWFT-UHFFFAOYSA-N,170361.0,"This molecule is a partial agonist of the nicotinic acetylcholine receptor and is used to help in smoking cessation. This molecule has been associated with a low rate of serum enzyme elevations during therapy and, since approval and its widescale use, with rare instances of clinically apparent mild liver injury.",,c1cnc2cc3c(cc2n1)C1CNCC3C1,
+[C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][N][C][=Branch2][Ring1][N][=C][Branch2][Ring1][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl][C][=Branch1][C][=O][O][C][C][C],CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,1,1,1,KPBZROQVTHLCDU-UHFFFAOYSA-N,153994.0,This molecule is a dihydropyridine.,CHEMBL1237132,,
+[C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl].[Cl],CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl,0,1,0,0,0,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,0,1,1,REOYOKXLUFHOBV-UHFFFAOYSA-N,,,CHEMBL558598,,194556.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][O][C][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,GJPICJJJRGTNOD-UHFFFAOYSA-N,104865.0,This molecule is an endothelin receptor antagonist used in the therapy of pulmonary arterial hypertension (PAH). This molecule has been associated with serum enzyme elevations during therapy and with rare instances of clinically apparent acute liver injury.,CHEMBL957,,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][N+1][=Branch1][C][=O][O-1],C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-],1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,0,0,1,1,1,0,LBHIOVVIQHSOQN-UHFFFAOYSA-N,47528.0,"This molecule is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It is functionally related to a nicotinamide.",CHEMBL284906,,
+[C][C][N][C][=Branch2][Ring1][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=Branch1][C][=O][O],C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OZWKMVRBQXNZKK-UHFFFAOYSA-N,3826.0,"This molecule is a potent, short acting nonsteroidal antiinflammatory drug (NSAID) that is available in both parenteral and oral forms. This molecule is generally given for a few days only, and has not been linked to instances of idiosyncratic drug induced liver disease in the published literature.",CHEMBL469,,
+[C][C@H1][C][=C][C][=C][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][#Branch1][#Branch2][C][=C][Branch2][=Branch1][C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C@@][Branch1][Branch1][C][Ring1][=Branch2][=O][Branch2][Ring2][#Branch2][O][C][=C][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring1][S][O][C][O][C][O][C][=Branch1][C][=O][C][C][O][C][C][C][=C][Ring2][Ring2][=Branch1][N][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][O][C],C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=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,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,NZCRJKRKKOLAOJ-IIBMFGDOSA-N,72111.0,"This molecule is a nonabsorbable antibiotic that is used as treatment and prevention of travelers’ diarrhea and, in higher doses, for prevention of hepatic encephalopathy in patients with advanced liver disease and to treat diarrhea in patients with irritable bowel syndrome. This molecule has minimal oral absorption and has not been implicated in causing liver test abnormalities or clinically apparent liver injury.",CHEMBL1467058,,278159.0
+[C][Branch2][Branch1][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O],C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,OHJKXVLJWUPWQG-PNRHKHKDSA-N,9812414.0,This molecule is a member of carbohydrates and carbohydrate derivatives.,,O=C(O)C1OC(OC2C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C2O)C(OS(=O)(=O)O)C(O)C1O,
+[O][Fe][=O].[O][Fe][=O].[Fe],O[Fe]=O.O[Fe]=O.[Fe],1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,UCNNJGDEJXIUCC-UHFFFAOYSA-L,14789.0,This molecule is an iron oxide.,,O=[Fe]O.O=[Fe]O.[Fe],
+[C][C][N][C][C][C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl],C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5.Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,0,YAUBKMSXTZQZEB-VROPFNGYSA-N,,,,Cl.O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O].[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C].[C][N][C][C][C@][C@@H1][C@H1][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C@H1][Ring1][=C][C@H1][Branch1][Branch1][C][=C][Ring1][S][O].[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O].[O][P][=Branch1][C][=O][Branch1][C][O][O],CC(=O)NC1=CC=C(C=C1)O.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.C(CC(=O)O)C(=O)O.OP(=O)(O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,UIEXGALYZIJPJA-IDOSJLLWSA-N,,,,CC(=O)Nc1ccc(O)cc1.CN(C)CCOC(C)(c1ccccc1)c1ccccn1.COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.O=C(O)CCC(=O)O.O=P(O)(O)O,
+[C][C@H1][C][C][C][C@@][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][Ring1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C][O][/C][=Branch1][N][=C][/C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][/C][C],C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,FABUFPQFXZVHFB-PVYNADRNSA-N,6445540.0,"This molecule is a semisynthetic epothilone analogue that acts to stabilize microtubules thereby preventing mitosis and causing growth arrest in cancer cells. This molecule is approved for use in refractory cases of advanced breast cancer. Its use is associated with a low rate of serum enzyme elevation, but ixabepilone has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL1201752,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1][Cl],CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl,0,1,0,0,1,1,1,1,0,1,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,BPQMGSKTAYIVFO-UHFFFAOYSA-N,24776445.0,This molecule is a kinase inhibitor active used in the therapy of unresectable or metastatic basal cell carcinoma. This molecule therapy is associated with a low rate or transient elevations in serum aminotransferase during therapy and has been linked to rare cases of clinically apparent acute liver injury.,CHEMBL473417,,
+[C][C][Branch2][Ring2][=C][C][C][C][C][Branch1][#Branch1][C][Ring1][=Branch1][C][Ring1][=Branch1][C][C][O][C][C][N+1][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][C][C].[Br-1],CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-],0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,IKGXLCMLVINENI-UHFFFAOYSA-M,40703.0,"This molecule is an orally available bromide salt form of pinaverium, a calcium channel blocker (CCB) with antispasmodic activity. Upon oral administration, pinaverium blocks the voltage-dependent calcium channels and inhibits calcium ion influx into the smooth muscle cells located in the gastrointestinal (GI) tract. This prevents smooth muscle contraction and relaxes the GI tract. In addition, pinaverium may both reduce bowel uptake of and facilitate the function of locally active, co-administered drugs.",CHEMBL1909298,,
+[C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][F],CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)F,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,VVECGOCJFKTUAX-UHFFFAOYSA-N,10107393.0,This molecule is under investigation in clinical trial NCT02353949 (Investigating the Clinical Consequences of This molecule-PET-scanning).,CHEMBL579205,,
+[C][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[Cl],CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,OLUNPKFOFGZHRT-UHFFFAOYSA-N,5281098.0,This molecule is a hydrochloride and an allylamine antifungal drug.,,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12.Cl,
+[C][C][O][C][Branch1][=Branch2][O][C][Branch1][Ring2][O][Ring1][=Branch1][C][C],CC1OC(OC(O1)C)C,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,1,0,1,1,0,0,0,1,1,SQYNKIJPMDEDEG-UHFFFAOYSA-N,31264.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 96 °F. Melting point 54 °F. Less dense than water. Vapors are heavier than air.,CHEMBL1410743,,
+[O-2].[O-2].[O-2].[As+3].[As+3],[O-2].[O-2].[O-2].[As+3].[As+3],1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,QTLQKAJBUDWPIB-UHFFFAOYSA-N,14888.0,"This molecule appears as white or transparent, glassy amorphous lumps or crystalline powder. Slightly soluble in water, but dissolves very slowly; more soluble in hot water. Noncombustible. Corrosive to metals in the presence of moisture. Toxic by ingestion.",,[As+3].[As+3].[O-2].[O-2].[O-2],
+[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=N][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C],CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,3062316.0,"This molecule is a selective tyrosine kinase receptor inhibitor that is used in the therapy of chronic myelogenous leukemia (CML) positive for the Philadelphia chromosome. This molecule is commonly associated with transient elevations in serum aminotransferase levels during treatment, but with only rare instances of clinically apparent acute liver injury.",CHEMBL1421,,
+[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N],C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,1,1,1,0,0,0,0,0,1,1,0,LCQLHJZYVOQKHU-VKHMYHEASA-N,121396.0,"This molecule is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas.",CHEMBL1201780,,
+[F],F,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,KRHYYFGTRYWZRS-UHFFFAOYSA-N,14917.0,"This molecule is a colorless, fuming liquid or gas with a strong, irritating odor. It is usually shipped in steel cylinders as a compressed gas. This molecule readily dissolves in water to form colorless hydrofluoric acid solutions; dilute solutions are visibly indistinguishable from water.",CHEMBL1232767,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,1,0,0,1,0,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,1,UVKZSORBKUEBAZ-UHFFFAOYSA-N,6726.0,"This molecule is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.",CHEMBL648,,
+[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O].[Na+1].[Fe+3],C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Na+].[Fe+3],0,1,0,1,1,1,1,0,1,0,1,1,0,1,1,1,1,0,1,1,1,0,0,1,1,1,1,PKNUOQOQWGOWBO-ZBHRUSISSA-N,,,,O=C(O)C(O)C(O)C(O)C(O)CO.[Fe+3].[Na+],
+[C][C][C][=Branch1][C][=O][C@][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring2][Ring2][C][C][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][O][C][C][C],CCC(=O)[C@]1([C@@H](CC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C)C,0,0,0,1,1,0,0,0,0,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,QTTRZHGPGKRAFB-PAIWTFDUSA-N,,,CHEMBL111461,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O],CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O,0,1,0,1,1,0,1,0,0,0,0,1,0,1,0,1,1,0,0,0,1,0,0,0,0,1,0,IBLNKMRFIPWSOY-UHFFFAOYSA-N,5311454.0,This molecule is a phenylpropanoid.,,CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2,
+[C][O][C][=C][Branch2][Ring2][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][O][Cl],COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,WEAJZXNPAWBCOA-INIZCTEOSA-N,9869929.0,This molecule is a selective inhibitor of phosphodiesterase type 5 (PDE5) and is used as therapy of erectile dysfunction. This molecule is a relatively new medication and has yet to be linked to instances of serum enzyme elevations or with clinically apparent acute liver injury.,CHEMBL1963681,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,0,1,1,1,BLCLNMBMMGCOAS-UHFFFAOYSA-N,,,CHEMBL2133738,,
+[C][C][=C][Branch2][Ring2][Branch2][N][Branch1][=C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O].[C][C][=Branch1][C][=O][O],CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC(=O)O,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,OMZAMQFQZMUNTP-UHFFFAOYSA-N,,,CHEMBL2106615,,
+[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][O][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@][Branch2][Ring1][C][C@H1][Ring1][=Branch1][C][C][C@@][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][F],C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,0,1,1,0,1,1,1,1,AAXVEMMRQDVLJB-BULBTXNYSA-N,31378.0,"This molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1201388,,
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N],CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)N,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,WPVFJKSGQUFQAP-GKAPJAKFSA-N,135413535.0,"This molecule is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases.",CHEMBL1201314,,
+[C][C][C][Ring1][Ring1][C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=N][C][=C][Ring1][=Branch1][Cl][Cl][O][C][Branch1][C][F][F],C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F,1,1,0,0,1,1,1,0,1,1,1,1,1,0,0,0,1,0,1,1,1,1,0,1,1,1,1,MNDBXUUTURYVHR-UHFFFAOYSA-N,449193.0,This molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL193240,,
+[Ga+3],[Ga+3],0,1,0,1,1,0,1,0,1,0,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,1,CKHJYUSOUQDYEN-UHFFFAOYSA-N,105145.0,This molecule is a monoatomic trication derived from gallium. It is a monoatomic trication and a gallium molecular entity.,,[Ga+3],
+[C][C][C][C][C][N][=C][Branch1][C][N][N][N][/C][=C][\C][=N][C][=C][/-Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O],CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)CO,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,URPUECXJHQGUDU-JLHYYAGUSA-N,,,CHEMBL575927,,
+[C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C].[Cl-1],CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C.[Cl-],1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,0,KNDHRUPPBXRELB-UHFFFAOYSA-M,,,,CCc1ccc(C(C)CCc2ccc([N+](C)(C)C)cc2)cc1.[Cl-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)OC1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,JMUHBNWAORSSBD-SHXJQDTLSA-N,,,,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC,
+[C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][O][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][O],CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O,0,0,0,1,0,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,0,BQIPXWYNLPYNHW-UHFFFAOYSA-N,31477.0,"This molecule is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.",CHEMBL1291,,
+[C][C][Branch1][C][C][C][=N][C][=Branch2][Ring2][Branch1][=N][C][=Branch2][Ring1][Branch1][=C][Ring1][=Branch1][C][=C][C@@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)C1=NC(=NC(=C1C=C[C@@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,0,1,1,1,BPRHUIZQVSMCRT-DLBZAZTESA-N,,,CHEMBL5308026,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O,
+[C][C][=C][Branch2][Ring1][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][Branch1][Branch2][C][=C][N][=C][N][Ring1][Branch1][O][C@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch2][Branch1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][S+1][Branch1][C][C][C][O].[O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-],0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,WUIABRMSWOKTOF-OCBSMOPSSA-N,72466.0,"This molecule is a mixture of the sulfate salts of basic glycopeptide antineoplastic antibiotics isolated from Streptomyces verticillus. Bleomycin sulfate forms complexes with iron that reduce molecular oxygen to superoxide and hydroxyl radicals which cause single- and double-stranded breaks in DNA; these reactive oxygen species also induce lipid peroxidation, carbohydrate oxidation, and alterations in prostaglandin synthesis and degradation.",,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1.O=S(=O)([O-])O,
+[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,VXKHXGOKWPXYNA-PGBVPBMZSA-N,25074470.0,"This molecule is a gonadotropin releasing hormone (GnRH) agonist that is a potent inhibitor of the synthesis of testosterone (in men) and estrogen (in women) and is used to treat advanced prostate cancer. This molecule is associated with a low rate of transient serum enzyme elevations during therapy, but has not been linked convincingly to cases of clinically apparent acute liver injury.",CHEMBL1201334,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@@H1][Branch2][Ring1][Ring1][C@][Ring1][=Branch1][Branch1][=N][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C@][Branch2][Ring1][N][C@H1][Ring1][S][C][C@@H1][Branch1][#Branch2][C@@H1][Ring1][Branch1][O][C][=Branch1][C][=O][C][N+1][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C].[Br-1],CC(=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-],0,0,0,0,1,1,0,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,VEPSYABRBFXYIB-PWXDFCLTSA-M,39764.0,"This molecule is the organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent and a muscle relaxant. It is a quaternary ammonium salt and an organic bromide salt. It contains a vecuronium. It is functionally related to a 5alpha-androstane.",CHEMBL1200629,,225101.0
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCC(C1=CC=CC=C1)C(=O)O,1,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,0,0,1,1,0,1,1,1,1,OFJWFSNDPCAWDK-UHFFFAOYSA-N,7012.0,This molecule is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to a butyric acid.,CHEMBL1616045,,
+[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)C(C)C(=O)C1=CC=CC=C1,0,0,0,1,1,1,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,1,1,1,XXEPPPIWZFICOJ-UHFFFAOYSA-N,7029.0,This molecule is a sympathomimetic amine and anorectic agent used for the short-term therapy of obesity. This molecule has not been linked to either serum enzyme elevations or to clinically apparent acute liver injury.,CHEMBL1194666,,
+[C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=N][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C].[C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=N][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2,0,0,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,BVGLIYRKPOITBQ-ANPZCEIESA-N,25137901.0,These molecules is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).,CHEMBL3182097,,
+[C][C][C][Branch2][Branch1][#C][C][C][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch2][Ring1][=N][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1].[Na+1].[Na+1].[Gd+3],C1CC(CCC1OP(=O)([O-])OC[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Na+].[Na+].[Na+].[Gd+3],0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,XGOSYNSWSRUASG-SSMZTGFVSA-H,11672461.0,"This molecule is the anhydrous form of gadofosveset, an injectable, intravascular, amphiphilic gadolinium-based contrast agent (GBCA) used with magnetic resonance angiography (MRA) imaging. Gadofosveset is a stable gadolinium diethylenetriaminepentaacetic acid (Gd-DTPA) chelate derivative with a diphenylcyclohexylphosphate group. Upon injection, gadofosveset binds reversibly to endogenous serum albumin which increases its intravascular retention time compared to non-protein binding contrast agents. The serum albumin binding also increases T1-relaxivity of gadofosveset. This produces an increase in signal intensity of blood, thereby enhancing the visualization of blood vessels upon MRA and may aid in the diagnosis of certain blood vessels and heart disorders.",,O=C([O-])CN(CCN(CC(=O)[O-])CC(COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Na+].[Na+].[Na+],
+[C][C][Branch2][Ring2][Ring2][N][=C][Branch2][Ring1][=C][N][=C][Branch2][Ring1][Branch2][N][Ring1][=Branch1][O][C][C][C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl][N][N][C].[Cl],CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C.Cl,1,0,0,0,1,1,1,0,1,0,1,1,0,0,1,0,1,0,1,1,1,0,0,0,1,1,1,VOTSDCGUYAGUNS-UHFFFAOYSA-N,,,CHEMBL545921,,191819.0
+[C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Branch1][Ring2][O][Ring1][O][Branch1][C][C][C][C][=Branch1][Ring2][=C][Ring1][P][O],CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O,0,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,GECBBEABIDMGGL-UHFFFAOYSA-N,39860.0,This molecule is an organic heterotricyclic compound and an organooxygen compound.,CHEMBL2218896,,371419.0
+[C][C@@H1][C][C][O][C@@H1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][N][Ring1][#Branch1][C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][O-1].[Na+1],C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+],1,1,0,0,1,1,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,1,0,1,0,1,0,UGWJRRXTMKRYNK-VSLILLSYSA-M,46216142.0,This molecule is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).,CHEMBL1213165,,
+[C][C][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][N][C][=C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][#C][C@@H1][Ring1][Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O][O][O][O],CCCCC[C@@](C)(C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O,0,0,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,0,0,1,1,1,1,DLJKPYFALUEJCK-YRIDSSQKSA-N,,,,CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,
+[C][O][C][=C][C][=C][Branch1][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F,1,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ONIQOQHATWINJY-UHFFFAOYSA-N,25102847.0,"This molecule is orally available kinase inhibitor and antineoplastic agent that is used in treatment of advanced, metastatic medullary thyroid cancer and refractory renal cell carcinoma. This molecule is associated with a low rate of serum enzyme elevations during treatment and has been implicated with rare instances of clinically apparent, acute liver injury, some of which have been severe.",CHEMBL2105717,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1].[Na+1],C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])C3=CC=CC=C3.[Na+].[Na+],0,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,GQPXYJNXTAFDLT-UHFFFAOYSA-L,56338.0,"This molecule is the sodium salt form of fosphenytoin, a prodrug that is hydrolyzed to the anticonvulsant phenytoin upon parental administration. Phenytoin exerts its effect most likely through an enhancement of sodium efflux from neurons in the motor cortex. This leads to a suppression of excessive neuronal firing and spread of seizure activity. Other physiologic effects from actions of phenytoin include modulation of the voltage-dependent calcium channels of neurons, inhibition of calcium flux across neuronal membranes and enhancement of sodium-potassium ATPase activity of neurons and glial cells. (NCI05)",CHEMBL919,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,OMPJBNCRMGITSC-UHFFFAOYSA-N,7187.0,"This molecule appears as odorless white powder or granules. Sinks in water. (USCG, 1999)",CHEMBL1200370,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][N],CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N,1,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,0,PCOBBVZJEWWZFR-UHFFFAOYSA-N,121892.0,"This molecule is known as retigabine in Europe, is a unique anticonvulsant used largely as an adjunctive agent in the treatment of partial seizures. Therapy with ezogabine has not been associated with serum aminotransferase elevations, and clinically apparent liver injury from ezogabine has yet to be reported and must be rare, if it occurs at all., This molecule is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It is functionally related to a benzene-1,2,4-triamine., This molecule is a close structural analog of the centrally acting analgesic flupitrine. It is a neuronal potassium channel opener being developed as a first-in-class antiepileptic drug (AED) and is currently being studied in Phase 3 trials as an adjunctive treatment for partial-onset seizures in adult patients with refractory epilepsy. FDA approved in June 10, 2011 under the name of ezogabine., This molecule is a Potassium Channel Opener. The mechanism of action of ezogabine is as a Potassium Channel Opener.",CHEMBL41355,,
+[C][C@@H1][C][C][=C][C][=C][C][=C][C][=C][C@@H1][Branch2][Branch1][Ring2][C][C@H1][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring2][C][C@][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Ring1][C][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][Ring2][Ring1][=N][O][O][O][C][=Branch1][C][=O][O][O][C][C@H1][Branch1][S][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O],C[C@@H]1CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,NCXMLFZGDNKEPB-HRGPPOFJSA-N,,,,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch3][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][P][S][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][S][S][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][#C][#C][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][=C][#C][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][=N][=C][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][N][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][O][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch3][Ring1][#Branch2][N][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@@H1][Branch3][Ring1][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][C][Ring2][C][S][S][C][C@@H1][Branch2][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][P][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][S][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][P][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Branch2][#Branch1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][N][C][=N][Ring1][Branch1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][N][O][C@@H1][Branch1][C][C][C][C][C][O][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][O][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O],CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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)N[C@H](C(=O)N5)C(C)C)CC(C)C)CC7=CC=C(C=C7)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC8=CNC=N8)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC9=CNC=N9)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6)[C@@H](C)CC)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)CO)CC(C)C)CC1=CC=C(C=C1)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)O,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,UGOZVNFCFYTPAZ-IOXYNQHNSA-N,16137271.0,"This molecule is a long-acting form of insulin used for the treatment of hyperglycemia caused by Type 1 and Type 2 Diabetes. Insulin is typically prescribed for the management of diabetes mellitus to mimic the activity of endogenously produced human insulin, a peptide hormone produced by beta cells of the pancreas that promotes glucose metabolism. Insulin is released from the pancreas following a meal to promote the uptake of glucose from the blood into internal organs and tissues such as the liver, fat cells, and skeletal muscle. The absorption of glucose into cells allows for its transformation into glycogen or fat for storage. Insulin also inhibits hepatic glucose production, enhances protein synthesis, and inhibits lipolysis and proteolysis among many other functions.  Insulin is an important treatment in the management of Type 1 Diabetes (T1D) which is caused by an autoimmune reaction that destroys the beta cells of the pancreas, resulting in the body not being able to produce or synthesize the insulin needed to manage circulating blood sugar levels. As a result, people with T1D rely primarily on exogenous forms of insulin, such as insulin detemir, to lower glucose levels in the blood. Insulin is also used in the treatment of Type 2 Diabetes (T2D), another form of diabetes mellitus that is a slowly progressing metabolic disorder caused by a combination of genetic and lifestyle factors that promote chronically elevated blood sugar levels. Without treatment or improvement in non-pharmacological measures such as diet and exercise to lower blood glucose, high blood sugar eventually causes cellular resistance to endogenous insulin, and in the long term, damage to pancreatic islet cells. Insulin is typically prescribed later in the course of T2D, after several oral medications such as [DB00331], [DB01120], or [DB01261] have been tried, when sufficient damage has been caused to pancreatic cells that the body is no longer able to produce insulin on its own.   Marketed as the brand name product Levemir, insulin detemir has a duration of action of 16-24 hours allowing for once-daily dosing, typically at bedtime. Due to its duration of action, Levemir is considered ""basal insulin"" as it provides low concentrations of background insulin that can keep blood sugar stable between meals or overnight. Basal insulin is often combined with short-acting ""bolus insulin"" such as [DB00046], [DB01309], and [DB01306] to provide higher doses of insulin required following meals. Use of basal and bolus insulin together is intended to mimic the pancreas' production of endogenous insulin, with a goal of avoiding any periods of hypoglycemia.  This molecule is produced using recombinant DNA technology in yeast cells. This insulin analogue has a 14-C fatty acid, myristic acid, bound to the lysine amino acid at position B29. The myristoyl side chain increases self-association and albumin binding. This along with slow systemic absorption from the injection site prolongs distribution of the hormone into tissues and results in a long duration of action.  Without an adequate supply of insulin to promote absorption of glucose from the bloodstream, blood sugar levels can climb to dangerously high levels and can result in symptoms such as fatigue, headache, blurred vision, and increased thirst. If left untreated, the body starts to break down fat, instead of glucose, for energy which results in a build-up of ketone acids in the blood and a syndrome called ketoacidosis, which is a life-threatening medical emergency. In the long term, elevated blood sugar levels increase the risk of heart attack, stroke, and diabetic neuropathy.",CHEMBL2104391,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C],CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,0,1,0,0,1,0,1,0,1,0,0,1,1,0,1,0,1,0,1,1,1,0,0,1,1,1,1,BKRGVLQUQGGVSM-UHFFFAOYSA-N,11957615.0,This molecule is an organic heterotetracyclic compound and an organonitrogen heterocyclic compound.,CHEMBL57059,,
+[C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][C],CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,IMWZZHHPURKASS-UHFFFAOYSA-N,15459.0,This molecule is a centrally acting skeletal muscle relaxant that has been in use for more than 40 years. This molecule has not been associated with serum aminotransferase elevations during therapy or with clinically apparent hepatic injury.,CHEMBL1079604,,
+[C][C@H1][/C][=C][/C][=C][Branch2][Branch2][O][\C][=Branch1][C][=O][N][C][=C][Branch2][#Branch1][S][C][=C][Branch2][#Branch1][#Branch2][C][=Branch2][#Branch1][Branch1][=C][C][=Branch2][Ring1][Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][\-Ring1][O][=C][/N][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C@][Branch1][Branch1][O][Ring2][Ring1][Ring1][Branch2][Ring2][#Branch2][O][/C][=C][/C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring2][#Branch2][O][C][O][C][O][C][=Branch1][C][=O][C][C][O][C][C][C][O][O][/C],C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=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,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,0,0,1,1,FZYOVNIOYYPUPY-ZTWDQPHTSA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][C][=Branch1][C][=O][O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=Branch1][C][=O][N],CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N,1,1,0,1,1,1,1,0,1,0,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,QIALRBLEEWJACW-INIZCTEOSA-N,179344.0,"This molecule is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It is functionally related to a licarbazepine.",CHEMBL87992,,
+[C][C][C][C][C@H1][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][N][C][C][N][Ring1][=Branch1],CC12CC[C@H]3C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,0,1,1,1,1,1,1,0,0,1,1,0,HZEQBCVBILBTEP-GWKMLMIWSA-N,,,,C1CNCCN1.CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(CC[NH+]1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,RDOIQAHITMMDAJ-UHFFFAOYSA-O,3954.0,This molecule is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a loperamide.,,CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,
+[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C].[C][=Branch1][C][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O],C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C.C(=O)(C(F)(F)F)O,0,0,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,0,1,0,0,1,1,QJPSZAPHZMUGOX-ANRVCLKPSA-N,,,,CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O.O=C(O)C(F)(F)F,
+[C][C][=C][Branch2][Ring1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,0,1,1,1,0,0,1,0,0,0,1,1,XTNGUQKDFGDXSJ-ZXGKGEBGSA-N,24812758.0,"This molecule is a C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, a member of thiophenes and an organofluorine compound.",CHEMBL2048484,,
+[C][C][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][=N][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][Cl][C],CC1([C@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,RLLPVAHGXHCWKJ-PKOBYXMFSA-N,40159.0,"This molecule is trans-Permethrin with configuration 1S,3R.",CHEMBL600685,,
+[C][O][N][=C][C][N][Branch1][#Branch1][C][C][Ring1][Branch1][C][N][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][S][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][F],CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,ZRCVYEYHRGVLOC-UHFFFAOYSA-N,9571107.0,"This molecule is a fourth generation, oral fluoroquinolone antibiotic used in the therapy of mild-to-moderate respiratory tract infections caused by susceptible organisms. This molecule has been linked to rare instances of acute liver injury.",,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,
+[C][C][C][C][C][C][C][C][=Branch1][C][=C][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][Branch1][Ring2][O][Ring1][#Branch2][C][C][Branch1][Ring2][O][Ring1][Branch2][C][C][C][Branch1][Ring2][O][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][C][Branch1][=C][C][C][Branch1][=Branch1][C][Ring2][Ring2][#Branch1][=C][O][Ring2][Ring2][#Branch1][O][C][Branch1][=Branch1][C][Ring1][#Branch2][O][C][C][C][Branch1][Ring1][C][N][O],CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,UFNVPOGXISZXJD-UHFFFAOYSA-N,11354606.0,"This molecule is an inhibitor of microtubule function and is used as an antineoplastic agent for refractory, metastatic breast cancer and liposarcoma. Despite its cytotoxic activity against cancer cells, eribulin has rarely been implicated in causing clinically apparent acute liver injury.",,C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN)C8OC)OC7C6O3)C5O4,
+[C][=Branch1][C][=N][Branch1][C][N][N],C(=N)(N)N,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,ZRALSGWEFCBTJO-UHFFFAOYSA-N,3520.0,"This molecule is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.",CHEMBL821,,
+[C][C@@H1][C@@H1][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Ring1][Branch1][C][=Branch2][Ring1][#Branch1][=C][Ring1][Branch2][S][C@H1][C][C][C@H1][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O],C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC[C@H](N3)C(=O)N(C)C)C(=O)O)[C@@H](C)O,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,FSTGLKRHSQANLP-PQTSNVLCSA-N,,,,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCC(C(=O)N(C)C)N3)C(C)C12,
+[O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1],OP(=O)([O-])[O-].[K+].[K+],0,1,0,0,1,1,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,1,0,0,1,1,1,ZPWVASYFFYYZEW-UHFFFAOYSA-L,24450.0,This molecule is a potassium salt that is the dipotassium salt of phosphoric acid. It has a role as a buffer. It is a potassium salt and an inorganic phosphate.,CHEMBL1200459,,
+[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1],CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)([O-])[O-].[Na+].[Na+],1,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,LWYLQNWMSGFCOZ-UHFFFAOYSA-L,,,CHEMBL2021422,,
+[C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C1=CC(=C(C=C1CC(C(=O)O)N)CO)OP(=O)(O)O,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,1,0,QPZIXFGNLVEBKM-UHFFFAOYSA-N,,,,NC(Cc1ccc(OP(=O)(O)O)c(CO)c1)C(=O)O,
+[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][Branch1][Branch2][N][Ring1][Branch1][C][C][C][F][C][C@@H1][Ring1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][I],COC(=O)[C@@H]1[C@H]2CCC(N2CCCF)C[C@@H]1C3=CC=C(C=C3)I,0,1,0,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,HXWLAJVUJSVENX-IFFAKLHKSA-N,,,CHEMBL318755,COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF,60745.0
+[C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C],CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C,0,0,0,1,1,1,1,1,0,1,0,0,0,1,1,1,1,0,0,1,1,1,0,0,1,1,0,KLPWJLBORRMFGK-UHFFFAOYSA-N,23897.0,"This molecule is a conventional antipsychotic agent used in the therapy of schizophrenia. This molecule therapy is commonly associated with minor serum aminotransferase elevations but has rarely been linked to cases of clinically apparent acute liver injury., This molecule is a member of indoles., An indole derivative effective in schizophrenia and other psychoses and possibly useful in the treatment of the aggressive type of undersocialized conduct disorder. Molindone has much lower affinity for D2 receptors than most antipsychotic agents and has a relatively low affinity for D1 receptors. It has only low to moderate affinity for cholinergic and alpha-adrenergic receptors. Some electrophysiologic data from animals indicate that molindone has certain characteristics that resemble those of clozapine. (From AMA Drug Evaluations Annual, 1994, p283), This molecule is a Typical Antipsychotic.",CHEMBL460,,
+[Fe],[Fe],0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,XEEYBQQBJWHFJM-UHFFFAOYSA-N,23925.0,This molecule appears as a gray lustrous powder. Used in powder metallurgy and as a catalyst in chemical manufacture.,,[Fe],
+[La],[La],0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,FZLIPJUXYLNCLC-UHFFFAOYSA-N,23926.0,"This molecule is a lanthanum molecular entity, a monoatomic dication and a divalent metal cation.",,[La],
+[Sm],[Sm],0,0,0,0,1,1,1,0,1,0,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,0,KZUNJOHGWZRPMI-UHFFFAOYSA-N,23951.0,This molecule is a lanthanoid atom and a f-block element atom.,,[Sm],
+[Ag],[Ag],0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,1,0,BQCADISMDOOEFD-UHFFFAOYSA-N,23954.0,"This molecule is a naturally occurring element. It is found in the environment combined with other elements such as sulfide, chloride, and nitrate. Pure silver is ""silver"" colored, but silver nitrate and silver chloride are powdery white and silver sulfide and silver oxide are dark-gray to black. This molecule is often found as a by-product during the retrieval of copper, lead, zinc, and gold ores. This molecule is used to make jewelry, silverware, electronic equipment, and dental fillings. It is also used to make photographs, in brazing alloys and solders, to disinfect drinking water and water in swimming pools, and as an antibacterial agent. This molecule has also been used in lozenges and chewing gum to help people stop smoking.",,[Ag],
+[Tc],[Tc],0,0,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,0,0,0,0,1,1,1,GKLVYJBZJHMRIY-UHFFFAOYSA-N,23957.0,This molecule is a manganese group element atom.,,[Tc],
+[C][N][Branch1][C][C][N][N][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N],CN(C)NN=C1C(=NC=N1)C(=O)N,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,1,1,1,OMJKFYKNWZZKTK-UHFFFAOYSA-N,,,,CN(C)NN=C1N=CN=C1C(N)=O,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,1,0,0,1,1,1,1,0,0,0,1,1,MQOBSOSZFYZQOK-UHFFFAOYSA-N,64929.0,"This molecule is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone.",CHEMBL981,,
+[C][C][=C][Branch2][Branch1][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][N][/N][=C][\C][=C][C][=C][Branch1][Branch1][C][/-Ring1][=Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N/N=C/3\C=CC=C(C3=O)C4=CC(=CC=C4)C(=O)O)C,1,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,0,TYEXNVNUZXJNBN-YYADALCUSA-N,,,,Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C,
+[C][C][O][C][=N][C][=C][C][=C][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C],CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NC(=O)ON5)C(=O)OCC6=C(OC(=O)O6)C,0,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,QJFSABGVXDWMIW-UHFFFAOYSA-N,135409642.0,"This molecule is a prodrug that is broken down to azilsartan, which belongs in the angiotensin-receptor blocking (ARB) drug class. It is a selective AT1 subtype angiotensin II receptor antagonist. This molecule is a relatively recently-developed antihypertensive drug that was first approved by the FDA in February 2011. Many guidelines recommend the use of ARBs as first-line therapy when initiating antihypertensive therapy and indicate that the clinical efficacy of ARBs is comparable to angiotensin-converting enzyme (ACE) inhibitors that are also used as first-line treatment for hypertension.  This molecule is marketed under the brand name Edarbi. It is used to treat hypertension as monotherapy or in combination with other antihypertensive drugs. It is also available in a combination product with [chlorthalidone]. As hypertension is a major risk factor for cardiovascular disease, early management of hypertension has several implications on patients' survival rate and quality of life in the future. Lowering blood pressure is associated with a reduced risk of fatal and nonfatal cardiovascular events, primarily strokes and myocardial infarctions. This molecule is thus speculated to lower mortality rates and the onset of cardiovascular disease. Although there is no clinical significance yet determined, azilsartan medoxomil may have potential off-label uses in patients with a history of myocardial infarction or heart failure.",CHEMBL2028661,,
+[Cr],[Cr],1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,VYZAMTAEIAYCRO-UHFFFAOYSA-N,23976.0,"This molecule is a naturally occurring element found in rocks, animals, plants, soil, and in volcanic dust and gases. This molecule is present in the environment in several different forms. The most common forms are chromium(0), chromium(III), and chromium(VI). No taste or odor is associated with chromium compounds. This molecule(III) occurs naturally in the environment and is an essential nutrient. This molecule(VI) and chromium(0) are generally produced by industrial processes. The metal chromium, which is the chromium(0) form, is used for making steel. This molecule(VI) and chromium(III) are used for chrome plating, dyes and pigments, leather tanning, and wood preserving.",,[Cr],
+[C][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][S][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O][C].[Cl],CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC.Cl,0,0,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,0,0,1,1,1,1,GDWDBGSWGNEMGJ-UHFFFAOYSA-N,32169.0,"This molecule is the hydrochloride salt form of articaine, an amide-type local anesthetic. Articaine hydrochloride reversibly blocks nerve impulse conduction by binding to specific membrane sodium ion channels thereby interfering with the electrical excitation in the nerve, slowing the propagation of the nerve impulse and reducing the rate of rise of the action potential. This results in a loss of sensation at the injection site. Articaine hydrochloride is used for relief of pain in minor operations, usually in combination with the vasoconstrictor epinephrine.",CHEMBL1200819,,
+[Cu],[Cu],0,0,0,0,1,1,0,0,0,1,1,1,0,0,1,1,1,0,1,0,0,0,1,0,0,0,0,RYGMFSIKBFXOCR-UHFFFAOYSA-N,23978.0,"This molecule is a metal that occurs naturally throughout the environment, in rocks, soil, water, and air. This molecule is an essential element in plants and animals (including humans), which means it is necessary for us to live. Therefore, plants and animals must absorb some copper from eating, drinking, and breathing. This molecule is used to make many different kinds of products like wire, plumbing pipes, and sheet metal. U.S. pennies made before 1982 are made of copper, while those made after 1982 are only coated with copper. This molecule is also combined with other metals to make brass and bronze pipes and faucets. This molecule compounds are commonly used in agriculture to treat plant diseases like mildew, for water treatment and, as preservatives for wood, leather, and fabrics.",,[Cu],
+[Gd],[Gd],0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,UIWYJDYFSGRHKR-UHFFFAOYSA-N,23982.0,This molecule is an elemental gadolinium and a monoatomic tetracation.,,[Gd],
+[Y],[Y],0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,VWQVUPCCIRVNHF-UHFFFAOYSA-N,23993.0,Soft silvery-white metal in bulk. Dark-gray to black odorless powder. Mp: 1509 °C; bp 2927 °C. Density: 4.47 g cm-3 at 20 °C. May irritate the respiratory tract if inhaled as a powder. May irritate the digestive tract if swallowed. Vapors may cause dizziness or suffocation.,,[Y],
+[Zn],[Zn],0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,HCHKCACWOHOZIP-UHFFFAOYSA-N,23994.0,"This molecule is one of the most common elements in the earth's crust. It is found in air, soil, and water, and is present in all foods. Pure zinc is a bluish-white shiny metal. This molecule has many commercial uses as coatings to prevent rust, in dry cell batteries, and mixed with other metals to make alloys like brass, and bronze. A zinc and copper alloy is used to make pennies in the United States. This molecule combines with other elements to form zinc compounds. Common zinc compounds found at hazardous waste sites include zinc chloride, zinc oxide, zinc sulfate, and zinc sulfide. This molecule compounds are widely used in industry to make paint, rubber, dyes, wood preservatives, and ointments.",CHEMBL1201279,,
+[C][#C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],C#CCNC1CCC2=CC=CC=C12,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,RUOKEQAAGRXIBM-UHFFFAOYSA-N,3052776.0,"This molecule is an inhibitor of monamine oxidase used as adjunctive therapy in combination with levodopa and carbidopa in the management of Parkinson’s disease. This molecule has been associated with a low rate of serum enzyme elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",,C#CCNC1CCc2ccccc21,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][Branch2][=Branch1][C][C][=C][Branch2][Ring2][P][C][C][C][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch1][=C][Branch2][Ring1][C][C][Ring1][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][O][O][O][C][=Branch1][C][=O][N][N][Branch1][C][C][C][C][=Branch1][Branch1][=C][Ring2][Ring1][=N][N][Branch1][C][C][C][O],CC(C)(C)NCC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O,1,1,1,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,SOVUOXKZCCAWOJ-UHFFFAOYSA-N,,,,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],C1=CC=C(C=C1)COC2=CC=C(C=C2)O,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,VYQNWZOUAUKGHI-UHFFFAOYSA-N,7638.0,"This molecule is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor, a dermatologic drug and an allergen. It is functionally related to a hydroquinone.",CHEMBL1388,,
+[C][C][Branch1][S][C][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][C][P][=Branch1][C][=O][Branch1][C][O][O],CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O,1,1,0,0,1,1,1,1,1,0,0,1,0,0,0,0,1,1,1,1,1,1,0,0,0,1,1,SGOIRFVFHAKUTI-UHFFFAOYSA-N,464205.0,This molecule is an acyclic nucleotide analogue of adenosine used in combination with other agents in the therapy of the human immunodeficiency virus (HIV) and as single agent in hepatitis B virus (HBV) infection. This molecule does not appear to be a significant cause of drug induced liver injury.,CHEMBL315593,,
+[C][C][C][C@][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Branch1][Ring2][O][Ring1][#Branch1][O-1][C@H1][Branch1][Ring1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1].[Na+1],CCC[C@]1(CC(=O)C(=C(O1)[O-])[C@H](CC)C2=CC(=CC=C2)[N-]S(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)CCC4=CC=CC=C4.[Na+].[Na+],1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,0,0,1,1,ZBWMQTUSVWBMQE-KPHXKKTMSA-M,163296.0,"This molecule is a disodium salt form of tipranavir, a non-peptidomimetic agent that inhibits both wild type and drug resistant forms of human immunodeficiency virus (HIV) protease.",CHEMBL2103936,,
+[C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl],C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,TXEIIPDJKFWEEC-UHFFFAOYSA-N,11001318.0,"This molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).",CHEMBL2103837,,
+[C][C][N][C][C][N][C][C][C][N][Branch1][#Branch1][C][C][N][C][Ring1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl],C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,0,1,1,UEUPDYPUTTUXLJ-UHFFFAOYSA-N,,,CHEMBL2311028,,373784.0
+[C][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N-1][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C].[C][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N-1][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C].[Mg+2],CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2],1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,KWORUUGOSLYAGD-UHFFFAOYSA-N,130564.0,This molecule is a member of benzimidazoles and a sulfoxide.,CHEMBL1567328,,
+[C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C],CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,0,1,1,MAFMQEKGGFWBAB-UHFFFAOYSA-N,7699.0,"This molecule is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It is functionally related to a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.",CHEMBL1374379,,
+[S][=Se][=S],S=[Se]=S,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,JNMWHTHYDQTDQZ-UHFFFAOYSA-N,24087.0,"This molecule is a bright orange colored powder. It is insoluble in water. It is toxic by ingestion and inhalation, and is irritating to skin and eyes. It is used to make medicated shampoos.",CHEMBL1200680,,
+[C][C@@H1][C][C@H1][C@@H1][C][C@@H1][Branch2][Branch1][=N][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][=C][C@][Ring1][O][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C][C@@][Ring1][#C][Branch2][Ring1][#Branch2][C@][Ring2][Ring1][C][Branch1][Branch2][C][=Branch1][C][=O][S][C][F][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][O][F][C][F],C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F,0,0,0,1,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,XTULMSXFIHGYFS-VLSRWLAYSA-N,9854489.0,"This molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a 2-furoyl substituent at position 17. Used in combination with vilanterol trifenate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as an anti-allergic agent, a prodrug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a corticosteroid, a fluorinated steroid, a steroid ester, a 2-furoate ester, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a fluticasone. It derives from a hydride of an androstane.",CHEMBL1676,,
+[C][N][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Cl].[C][=Branch1][P][=C][Branch1][=N][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=O][N][=C][Branch1][C][N][N].[Cl],C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,0,QRDAGKVHMGNVHB-UHFFFAOYSA-N,,,,Cl.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,
+[C][C][C][C][C][C][C@@H1][Branch2][Branch1][P][C][Branch2][Branch1][N][C][=Branch1][C][=O][C][=C][C@H1][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][Ring1][Branch1][C][=C][C@H1][Ring1][=Branch2][C@@H1][Ring1][N][C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2][O][C@H1][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][O][C][O][C][C][O][C@H1][C][C][C][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C].[C][C][C][C][C][C][C@@H1][Branch2][=Branch1][Ring2][C][Branch2][Branch1][#C][C][=Branch1][C][=O][C][=C][C@H1][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][P][=C][C@H1][Ring1][=Branch2][C@@H1][Ring1][N][C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][O][C][O][C][C][O][C@H1][C][C][C][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C],CCC1CCC[C@@H](C(C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CCC([C@H](O6)C)N(C)C.CCC1CCC[C@@H](C(C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CCC([C@H](O6)C)N(C)C,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,JFLRKDZMHNBDQS-RKDXIGJHSA-N,11722286.0,"cid is 11722286,compound_name is (1S,2S,5R,7S,9S,10S,15S)-15-[(2R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(1S,2R,5S,7R,9R,10S,15S)-15-[(2R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione,cid_paras is 11722286,Molecular_Weight is 1477.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 22,Rotatable_Bond_Count is 18,Exact_Mass is 1476.93734460,Monoisotopic_Mass is 1476.93734460,Topological_Polar_Surface_Area is 222,""Unit"":""Ų"",Heavy_Atom_Count is 105,Formal_Charge is 0,Complexity is 2620,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 28,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL4747161,CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=C(C)C4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1.CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1,
+[C][C][C@@H1][C][=C][Branch2][#Branch1][#C][C][C@@H1][Branch2][#Branch1][=Branch2][C][C@@H1][Branch2][#Branch1][C][C@@H1][C@H1][Branch2][=Branch1][O][C][C@H1][Branch2][=Branch1][Branch1][C@@][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Branch1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][#Branch1][C][C][Ring2][Ring1][#C][=O][O][C][C][=Branch1][P][=C][C@@H1][C][C][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][Cl][C][O][C][O][C][O][C][C][C],CC[C@@H]1C=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,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,0,0,0,1,0,1,1,KASDHRXLYQOAKZ-QJBCOTQNSA-N,,,,CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch3][Ring1][#Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch3][Ring1][=Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][S][S][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C][C][=Branch1][C][=O][N][C][O][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][O][C][O],CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,BBBFJLBPOGFECG-UHFFFAOYSA-N,16129616.0,"Synthetic peptide, 32 residues long formulated as a nasal spray.",,CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CSSCC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1)C(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)O)C(C)O)C(C)O)C(C)O,
+[C][C][Branch1][C][C][C@@H1][Branch2][O][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N],CC(C)[C@@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC8=CNC=N8)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C(CO)N,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,0,0,1,1,1,1,ZOEFCCMDUURGSE-CQVUSSRSSA-N,16129617.0,"This molecule is a synthetically-derived subunit of the endogenous peptide pituitary hormone adrenocorticotropic hormone (ACTH).  Consisting of the first 24 amino acids from the amino terminal of ACTH, Cortrosyn is usually prepared for injection and intended for diagnostic and not therapeutic use.  Similar to endogenous ACTH, this agent stimulates the adrenal secretion of specific adrenal steroids that can be measured in the plasma. (NCI04)",,CSCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O)C(C)C)C(C)C)C(C)C,
+[C][C@@H1][C@@H1][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][Ring1][Branch1][C][=Branch2][Ring1][Branch2][=C][Ring1][Branch2][S][C@H1][C][C@H1][Branch1][Branch1][N][C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O],C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,0,0,0,0,1,1,AVAACINZEOAHHE-VFZPANTDSA-N,73303.0,"This molecule is a broad spectrum carbapenem antibiotic used primarily for the treatment of aerobic gram-negative bacterial infections. This molecule, like other carbapenems, is associated with transient and asymptomatic elevations in serum enzymes. The carbapenems have also been linked to rare instances of clinically apparent, acute cholestatic liver injury.",CHEMBL491571,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][Branch2][=Branch2][N][O][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][Branch2][=O][C][C][C][N][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C],CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629.0,"This molecule is an intravenously administered, broad spectrum antibiotic used to treat complex skin and tissue infections, endocarditis and bacteremia. This molecule is associated with a low to modest rate of serum enzyme elevations during therapy, but is a very rare cause of clinically apparent liver injury.",CHEMBL404822,CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C,
+[C][C@H1][C@@H1][Branch2][S][=N][C@@][Branch2][S][Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][=C][=N][C][=C][C][=Branch2][=C][=Branch1][=C][C][=Branch2][=N][S][=C][Ring1][=Branch1][C][=C][Branch2][=N][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][=C][C][=Branch2][#Branch2][=Branch2][=C][Branch2][=Branch1][Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][Branch1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][O][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][O][Cl][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C][C@][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][Branch1][#Branch2][C][=C][Ring2][Branch2][=Branch2][C][=C][Ring1][=Branch1][Cl][O][O][O][C][=Branch1][C][=O][O][Branch1][C][C][N][O],C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O,0,1,0,0,1,1,1,0,1,0,0,1,0,0,0,1,1,0,1,1,0,0,0,0,1,1,1,VHFGEBVPHAGQPI-MYYQHNLBSA-N,16136912.0,"This molecule is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It is functionally related to a vancomycin aglycone.",,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,
+[C][C][N][C][=Branch2][Ring1][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=Branch1][C][=O][O].[C][Branch1][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][O],C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O.C(C(CO)(CO)N)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,BWHLPLXXIDYSNW-UHFFFAOYSA-N,84003.0,"This molecule is the tromethamine salt of ketorolac, a synthetic pyrrolizine carboxylic acid derivative with anti-inflammatory, analgesic and antipyretic properties. Ketorolac tromethamine, a non-selective inhibitor of the cyclooxygenases (COX), inhibits both COX-1 and COX-2 enzymes. This agent exerts its anti-inflammatory effect by preventing conversion of arachidonic acid to prostaglandins at inflammation site mediated through inhibition of COX-2, which is undetectable in most tissues but is up-regulated at the inflammation sites. Since COX-1 is expressed virtually in all tissues, inhibition of COX-1 enzyme by this agent prevents normal state production of prostaglandins, which plays housekeeping roles in the protection of the gastrointestinal tract, regulating renal blood flow, and functioning in platelet aggregation. As a result, inhibition of COX-1 is usually associated with adverse effects such as gastrointestinal toxicity and nephrotoxicity.",CHEMBL1201124,,225150.0
+[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O],CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,XKLMZUWKNUAPSZ-UHFFFAOYSA-N,56959.0,"This molecule is a unique, orally available antiangina agent. Chronic ranolazine therapy has not been associated with serum enzyme elevations, but has been linked to rare cases of mild, clinically apparent liver injury.",CHEMBL1404,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=N][C][=C][N][Ring1][Branch1][N],CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,KKNIUBFRGPFELP-UHFFFAOYSA-N,16129665.0,"This molecule is a synthetic form of the human endogenous gastrointestinal peptide hormone secretin, that may be used as a diagnostic aid. This molecule stimulates the pancreatic acinar cells and ductal epithelial cells to emit bicarbonate rich digestive fluids, thereby increases duodenal bicarbonate level. Bicarbonate neutralizes acidity of the intestines, consequently increasing the pH. The administration of synthetic secretin may aid in the diagnosis of exocrine pancreas dysfunction. In patients with gastrinoma, secretin stimulates gastrin secretion. The administration of synthetic secretin may aid in the diagnosis of gastrinoma. In addition, as secretin increases secretions from the pancreas, the administration of synthetic secretin may aid in the identification of the ampulla of Vater and the accessory papilla during endoscopic retrograde cholangiopancreatography (ERCP).",,CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1ncc[nH]1)C(C)O)C(C)O)C(=O)NC(C(=O)O)C(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C],CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,UDSFVOAUHKGBEK-CNQKSJKFSA-N,65157.0,This molecule is a steroid ester.,CHEMBL2107067,,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@@H1][Branch3][Ring2][=Branch2][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring2][=Branch1][O][C][S][S][C][C@@H1][Branch3][Ring1][S][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#C][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=C][Ring2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=N][Ring2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][N][Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][O][Ring2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#Branch2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Branch2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][#Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch2][N][C][C][S][S][C][C@H1][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Branch2][=Branch1][=O][C][O][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring3][Ring1][Branch2][=Branch1][C][O][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N],CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN,0,1,0,1,1,1,1,1,1,0,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,PBGKTOXHQIOBKM-FHFVDXKLSA-N,118984375.0,"This molecule is a short-acting form of insulin used for the treatment of hyperglycemia caused by Type 1 and Type 2 Diabetes. Human insulin is produced by recombinant DNA technology and is identical to endogenously produced insulin. Typically prescribed for the management of diabetes mellitus, insulin is a peptide hormone produced by beta cells of the pancreas that promotes glucose metabolism. Insulin is released from the pancreas following a meal to promote the uptake of glucose from the blood into internal organs and tissues such as the liver, fat cells, and skeletal muscle. Absorption of glucose into cells allows for its transformation into glycogen or fat for storage. Insulin also inhibits hepatic glucose production, enhances protein synthesis, and inhibits lipolysis and proteolysis among many other functions.  Insulin is an important treatment in the management of Type 1 Diabetes (T1D) which is caused by an autoimmune reaction that destroys the beta cells of the pancreas, resulting in the body not being able to produce or synthesize the insulin needed to manage circulating blood sugar levels. As a result, people with T1D rely primarily on exogenous forms of insulin to lower glucose levels in the blood. Insulin is also used in the treatment of Type 2 Diabetes (T2D), another form of diabetes mellitus that is a slowly progressing metabolic disorder caused by a combination of genetic and lifestyle factors that promote chronically elevated blood sugar levels. Without treatment or improvement in non-pharmacological measures such as diet and exercise to lower blood glucose, high blood sugar eventually causes cellular resistance to endogenous insulin, and in the long term, damage to pancreatic islet cells. Insulin is typically prescribed later in the course of T2D, after trying several oral medications such as [DB00331], [DB01120], or [DB01261] have been tried, when sufficient damage has been caused to pancreatic cells that the body is no longer able to produce insulin on its own.   Marketed as the brand name product Humulin R or Novolin R, human insulin begins to exert its effects within 30 minutes of subcutaneous administration, while peak levels occur 3-4 hours after administration. Due to its quick onset of action, human insulin is considered ""bolus insulin"" as it provides high levels of insulin in a short period of time to mimic the release of endogenous insulin from the pancreas after meals. Bolus insulin is often combined with once daily, long-acting ""basal insulin"" such as [DB01307], [DB09564], and [DB00047] to provide low concentrations of background insulin that can keep blood sugar stable between meals or overnight. Use of basal and bolus insulin together is intended to mimic the pancreas' production of endogenous insulin, with a goal of avoiding any periods of hypoglycemia.  Human insulin is also available in an inhalable form, intended to be used as a bolus meal-time insulin. Exubera was the first inhaled insulin available on the market and was developed by Inhale Therapeutics (later named Nektar Therapeutics). Unfortunately, limited uptake by physicians and patients, poor sales, bulky packaging, and concerns over the possible impact on lung cancer development resulted in Exubera products being withdrawn from the US markets. Exubera was followed by Afrezza, a monomeric inhaled insulin developed by Mannkind Corporation, which received FDA approval in 2016. While still available in the US, Afrezza has had similar concerns associated with its use, and had an FDA ""black box"" warning added to it to warn about use in patients with chronic lung disease. Afrezza does not currently have Health Canada or European Medicines Agency approval for marketing in Canada or the EU.   Human Insulin is a 51 residue peptide hormone produced by recombinant DNA technology by inserting the human insulin gene into Escherichia coli bacteria or Saccharomyces cerevisiae. The structure is identical to native human insulin, with two amino acid chains covalently linked by disulfide bonds.   Human insulin is also available in an intermediate-acting form as NPH (Neutral Protamine Hagedorn) as the marketed products Novolin N and Humulin N. NPH insulin is provided as a crystalline suspension of insulin with protamine and zinc, resulting in an onset of action in 1 to 3 hours, duration of action up to 24 hours, and peak action from 6 to 8 hours. Due to the added crystals, NPH insulin is typically cloudy when compared to other forms of insulin and has a neutral pH.  Without an adequate supply of insulin to promote absorption of glucose from the bloodstream, blood sugar levels can climb to dangerously high levels and can result in symptoms such as fatigue, headache, blurred vision, and increased thirst. If left untreated, the body starts to break down fat, instead of glucose, for energy which results in a build-up of ketone acids in the blood and a syndrome called ketoacidosis, which is a life-threatening medical emergency. In the long term, elevated blood sugar levels increase the risk of heart attack, stroke, and diabetic neuropathy.",,CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CSSCC2NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)C(C)O)CSSCC(C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(C)C)NC(=O)C(CO)NC2=O)NC1=O)C(C)C,
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)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)SP(=O)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N1C=NC2=C1N=CN=C2N)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],1,0,0,0,1,1,1,0,1,0,1,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,0,OSGPYAHSKOGBFY-KMHHXCEHSA-A,,,CHEMBL502097,,
+[C][C][C][Branch1][C][C][C][Branch3][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N],CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N,0,1,0,0,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,OGBMKVWORPGQRR-UHFFFAOYSA-N,16133850.0,This molecule is a polypeptide.,,CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C,
+[C][C][C][=Branch1][C][=O][N][C][Branch3][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][S][S][C][C][C][=Branch1][C][=O][N][C][Branch2][P][=C][C][=Branch1][C][=O][N][C][Branch2][P][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][#C][#C][C][=Branch1][C][=O][N][C][Branch2][=C][P][C][S][S][C][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][S][S][C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring2][=Branch1][Ring1][C][C][C][C][N][C][C][C][C][N][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][=Branch1][S][C][O][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][=Branch2][Ring2][=O][C][O][C][C][C][N][C][=Branch1][C][=N][N][C][C][Branch1][C][C][C][C][C][S][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][O][C][C][C][N][C][=Branch1][C][=N][N][C][C][C][C][N],CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN,0,1,0,1,1,1,1,1,1,0,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,BPKIMPVREBSLAJ-UHFFFAOYSA-N,16135415.0,"This molecule is a neurotoxic peptide derived from the cone snail Conus magus comprising 25 amino acids with three disulphide bonds. Other such peptides, collectively termed conotoxins, exist, and some have shown efficacy in binding specific subsets of calcium channels; ziconotide is used in part because it can be synthesized without loss of proper bond formation or structural elements. Ziconotide is used to manage severe chronic pain refractory to other methods, through its ability to inhibit N-type calcium channels involved in nociceptive signalling.  Ziconotide was granted FDA approval on December 28, 2004 for marketing by TerSera therapeutics LLC. under the name Prialt. To date, ziconotide is the only calcium channel blocking peptide approved for use by the FDA.",,CSCCC1NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C2CSSCC3NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CSSCC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)N2)NC(=O)C(CSSCC(C(N)=O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC3=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC1=O,
+[C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2],CCC(=O)NC[C@@H]1C[C@@H]1C2=C3CCOC3=CC=C2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,PTOIAAWZLUQTIO-GWCFXTLKSA-N,10220503.0,"This molecule is a melatonin receptor agonist that is used for the treatment of non-24 hour sleep-wake disorder in blind individuals. This molecule therapy is associated with a low rate of serum enzyme elevations, but has not been implicated in cases of clinically apparent liver injury.",,CCC(=O)NCC1CC1c1cccc2c1CCO2,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][S][#Branch1][C@@H1][Branch2][S][C][C@H1][Branch2][#C][N][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][=C][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][O][P][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][O][C][C][=C][C][=Branch2][#Branch2][O][=C][C][=Branch2][Branch2][S][=C][Ring1][=Branch1][C][=C][Branch2][Branch2][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring2][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch1][O][Ring2][=Branch1][Ring1][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Ring2][Ring1][S][N][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][Cl][C][O][O][O],CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@H](C7=CC(=CC(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)[C@@H](C(=O)N[C@H](CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,0,1,0,1,0,1,1,BJNLLBUOHPVGFT-VPMXZCLFSA-N,163192173.0,This molecule is a natural product found in Actinoplanes teichomyceticus with data available.,,CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,
+[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch3][Branch1][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Branch1][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch3][Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][P][#C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][S][S][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][#C][S][C][=Branch1][C][=O][N][C@H1][Branch3][Ring2][=C][#C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][Branch2][O][C][S][S][C][C@H1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][=Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][Ring1][Branch2][C][S][S][C][C@@H1][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Branch1][Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][O][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@@H1][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][O][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Ring2][S][Ring2][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][O][C][C][Branch1][C][C][C],CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C,0,1,0,0,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,XYWBJDRHGNULKG-OUMQNGNKSA-N,16129703.0,"This molecule is a parenterally administered, selective thrombin inhibitor that is used to decrease the risk of deep vein thrombosis and pulmonary embolus in patients undergoing hip replacement surgery. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury with jaundice.",,CCC(C)C1NC(=O)C2CSSCC(NC(=O)C(CC(C)C)NC(=O)C3CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)N3)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(C)C)C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC)C(C)O)C(C)O)C(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC1=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)N2,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N,0,0,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,OIRCOABEOLEUMC-GEJPAHFPSA-N,16129704.0,"This molecule is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor.",,CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O,
+[C][C][=C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=CN(C(=O)C=C1)C2=CC=CC=C2,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,1,1,1,0,0,0,0,1,1,ISWRGOKTTBVCFA-UHFFFAOYSA-N,40632.0,"This molecule is an orally available pyridinone derivative that inhibits collagen formation and is used to treat idiopathic pulmonary fibrosis. Elevations in serum enzyme levels during pirfenidone therapy are not uncommon, but it has yet to be implicated in cases of clinically apparent liver injury with jaundice.",CHEMBL1256391,,
+[C][N][/C][=Branch1][=C][=C][Branch1][#Branch2][/N][C][=C][C][=C][C][=N][Ring1][=Branch1][\O-1][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O].[Na+1],CN1/C(=C(/NC2=CC=CC=N2)\[O-])/C(=O)C3=CC=CC=C3S1(=O)=O.[Na+],1,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,NXZIIQBUQPSNND-ZDCVYKBASA-M,,,,CN1C(=C([O-])Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O.[Na+],
+[C][C][C][C][C][C][C][C][Branch2][Ring1][P][C][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][C],CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C,0,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,GZENKSODFLBBHQ-UHFFFAOYSA-N,,,,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,
+[C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,KEDYTOTWMPBSLG-HILJTLORSA-N,5464096.0,"This molecule is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.",CHEMBL1201365,,
+[C][C][=Branch1][C][=O][C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O-1],CC(=O)C[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])C2=C(OC3=CC=CC=C3C2=O)[O-],1,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,1,0,0,0,1,0,0,0,0,0,WWBYDEQHYAEHLT-HNNXBMFYSA-M,,,,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])oc2ccccc2c1=O,
+[C][C][=C][C][=Branch2][Ring2][C][=C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][N][C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][=C][C][#N],CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N,1,1,0,0,1,0,1,0,1,1,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,1,1,YIBOMRUWOWDFLG-UHFFFAOYSA-N,6451164.0,This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other antiretroviral agents in the therapy of human immunodeficiency virus (HIV) infection. This molecule is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury.,,Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,
+[C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C(P(=O)(O)O)P(=O)(O)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,1,0,MBKDYNNUVRNNRF-UHFFFAOYSA-N,16124.0,"This molecule is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator.",CHEMBL180570,,
+[C][C][O][C][C][=C][Ring1][=Branch1][N][=C][C][=N][/C][=Branch1][Branch2][=C][/C][=C][O][N][\-Ring1][Branch1][/N][=C][Ring1][=C][Ring1][#Branch2].[O][P][=Branch1][C][=O][Branch1][C][O][O],C1COCC2=C1N=CC3=N/C(=C\4/C=CON4)/N=C23.OP(=O)(O)O,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,CAKJTDWTGCLYDZ-NBYYMMLRSA-N,,,,C1=CC(=C2N=c3cnc4c(c3=N2)COCC4)NO1.O=P(O)(O)O,
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][O][Ring2][C][=Branch1][C][=O][N][C][Branch2][#Branch2][Ring1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][S][C][C][C][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,CLKOFPXJLQSYAH-UHFFFAOYSA-N,65281.0,This molecule is a natural product found in Bacillus licheniformis with data available.,,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,
+[C][C][O][C][=C][Branch2][Ring2][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C],CCOC1=C(C=CC(=C1)[C@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC,0,1,0,0,1,1,1,0,1,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,IMOZEMNVLZVGJZ-KRWDZBQOSA-N,11561674.0,"This molecule is an orally available, small molecule inhibitor of phosphodiesterase-4 (PDE-4) and an immunomodulating agent that is used for treatment of refractory psoriatic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy, but has not been implicated in cases of clinically apparent acute liver injury.",CHEMBL473204,,173102.0
+[C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][18F],CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F],0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,NCWZOASIUQVOFA-FWZJPQCDSA-N,11501341.0,"These molecules is a member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a stilbenoid, a substituted aniline, a secondary amino compound, a (18)F radiopharmaceutical, a polyether and an aromatic ether.",CHEMBL566752,,
+[C][N][Branch2][Ring2][=Branch2][C][=C][Branch2][Ring2][Ring1][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][=N][N][Branch1][O][C][=C][Ring1][Branch1][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][O][C],CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,1,0,WXXSNCNJFUAIDG-UHFFFAOYSA-N,11304743.0,This molecule is a stimulator of guanylate cyclase which causes relaxation of vascular smooth muscle and is used to treat severe pulmonary arterial hypertension. This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL2107834,,
+[C][C][C][Branch2][#Branch1][O][C][Branch2][#Branch1][=Branch1][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][Branch2][=Branch1][Ring2][C][Branch2][Branch1][#C][C][Branch2][Ring1][S][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][C][Branch2][Ring1][C][C][Branch1][=C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][O][O][O][C][C][Branch2][Ring1][C][C][Branch1][=C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][O][O][C][C][O][O][O][O][O],CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,0,CWSZBVAUYPTXTG-UHFFFAOYSA-N,,,,COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCCO)C(O)C1O,
+[C][C][C][C][=N][C][=Branch2][Branch1][Branch1][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O],CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,1,0,1,1,1,1,UQGKUQLKSCSZGY-UHFFFAOYSA-N,130881.0,This molecule is a member of biphenyls.,CHEMBL1200692,,225104.0
+[C][C][N][Branch2][Ring2][Branch2][C][C][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][N][C][C][N][Ring1][N][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][C][=Branch1][C][=O][O-1].[Gd+3],C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3],0,0,0,1,1,0,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,1,1,1,1,1,ZPDFIIGFYAHNSK-CTHHTMFSSA-K,6102852.0,This molecule is a Gadolinium-based Contrast Agent. The mechanism of action of gadobutrol is as a Magnetic Resonance Contrast Activity.,,O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC1.[Gd+3],
+[C][C][=C][Branch2][N][Branch1][C][=C][C][=N][C][=Branch2][#Branch2][=C][=C][C][=N][C][=Branch2][=Branch2][Branch2][=C][C][=C][Branch2][Branch2][P][C][=Branch1][S][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][C][C][Branch1][C][C][O][C][Branch1][C][C][C][=C][Branch2][=Branch1][S][C][=C][C][=C][Branch2][=Branch1][Ring2][C][=Branch2][Branch1][#C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=Branch2][Branch1][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][N][=C][Ring2][Branch1][=N][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][=Branch1][=C][Ring2][=Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,UZFPOOOQHWICKY-UHFFFAOYSA-N,,,,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)OC(C)c1c(C)c2cc4nc(cc5nc(cc6[nH]c(cc1[nH]2)c(C)c6C(C)O)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3CCC(=O)O,
+[C][NH1+1][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C@@H1][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][#C][C][=C][C][=Branch2][Ring2][Branch2][=C][Ring1][=Branch1][C][=Branch2][Ring1][S][=C][Ring1][#Branch2][C][=Branch1][C][=O][C@@][Ring1][#C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][O-1][C][Ring2][Ring1][#Branch1][=O][O][O][O][Cl][O],C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)C(=C(N)[O-])C1=O)O)O)O)Cl)O,1,1,0,1,1,1,1,0,1,1,0,0,0,0,0,1,1,0,0,1,0,1,0,1,1,1,1,HXPZLYXFFSKHJA-SEYHBJAFSA-N,,,,C[NH+](C)C1C(=O)C(=C(N)[O-])C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,
+[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N].[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O].[C][Branch1][Ring2][C][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N].[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N],C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,YLOCGHYTXIINAI-XKUOMLDTSA-N,65370.0,"This molecule is a mix of synthetic polypeptides that includes L-glutamic acid, L-alanine, L-tyrosine, and L-lysine at an average molar fraction of 0.141, 0.427, 0.095, and 0.338, respectively. Since glatiramer acetate is a heterogeneous drug, there is limited information about its physicochemical properties. Originally, glatiramer acetate was designed as a stimulant of myelin basic protein (MBP), a myelin antigen involved in the development of multiple sclerosis (MS), to induce experimental autoimmune encephalitis (MS animal model). However, the opposite was observed. This molecule exhibits several immunomodulatory effects and reduces the relapse rate of relapsing-remitting multiple sclerosis (RRMS) by 30%. Along with [human interferon beta], [teriflunomide], and [dimethyl fumarate], glatiramer acetate is a first-line drug for patients with MS. It was approved by the FDA in 1996, and a generic version became available in 2017.",,CC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NCCCCC(N)C(=O)O,
+[C][C][C][C][C][C][Branch1][Branch2][N][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][Branch1][C][C][Cl],CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl,1,0,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,UFUVLHLTWXBHGZ-UHFFFAOYSA-N,10346039.0,This molecule is an amino sugar phosphate. It is functionally related to a clindamycin.,,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,
+[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Ba+2],[O-]S(=O)(=O)[O-].[Ba+2],0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,TZCXTZWJZNENPQ-UHFFFAOYSA-L,24414.0,"This molecule appears as white or yellowish odorless powder or small crystals. Mp: 1580 °C (with decomposition). Density: 4.25 -4.5 g cm-3. Insoluble in water, dilute acids, alcohol. Soluble in hot concentrated sulfuric acid. Used as a weighting mud in oil-drilling, in paints, paper coatings, linoleum, textiles, rubber. Administered internally (""barium cocktail"") as a radio-opaque diagnostic aid.",CHEMBL2105897,,
+[C][=Branch1][P][=C][Branch1][=N][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=O][N][=C][Branch1][C][N][N].[Cl],C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl,1,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,ACHKKGDWZVCSNH-UHFFFAOYSA-N,16230.0,"This molecule appears as crystalline solid or very light yellow powder. (NTP, 1992)",CHEMBL540851,,194848.0
+[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Zn+2],[O-]S(=O)(=O)[O-].[Zn+2],0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,NWONKYPBYAMBJT-UHFFFAOYSA-L,24424.0,"This molecule is a colorless crystalline solid. Zinc sulfate is also obtained as a hexahydrate, ZnSO4.6H2O, and as a heptahydrate ZnSO4.7H2O. All forms are soluble in water. All are noncombustible. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. It is used in the production of rayon, as a feed supplement, and as a fertilizer ingredient.",CHEMBL1200929,,
+[C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][N][Branch1][Ring2][C][C][Cl][C][C][Cl],C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,1,1,0,1,1,1,1,1,1,1,1,1,1,0,0,1,1,0,1,1,1,1,0,0,0,1,1,JCKYGMPEJWAADB-UHFFFAOYSA-N,2708.0,This molecule appears as white to pale beige crystalline or granular powder with a slight odor. Melting point 65-69 °C.,CHEMBL515,,
+[C][C][C][C][C][C][Branch1][=N][C][Ring1][=Branch1][C][C][Branch1][Branch1][C][Ring1][=Branch2][O][O][C][C][C][=C][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,PROQIPRRNZUXQM-UHFFFAOYSA-N,3269.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL283081,,
+[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O].[O].[O],C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,USPVLEIQIUNQGE-DBFLIVQGSA-N,5488547.0,"This molecule is a synthetic trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine with peripherally selective opioid mu receptor antagonist activity. This molecule is a selective and competitive antagonist at mu-opioid receptors, found in myenteric and submucosal neurons and the immune cells of the lamina propria in the human gut. Upon administration, this agent binds to mu-opioid receptors in the gut, thereby reversing opioid-related disturbances in gut motility. This molecule is approximately three to nine times more potent than naloxone.",,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1.O.O,
+[C][C][C@@H1][C@@][Branch2][Branch2][#Branch2][C@@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Branch2][C][C@@][Branch2][Ring2][=C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][P][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1][C][C][C][C][N][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C],CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,LJVAJPDWBABPEJ-HIXZKHOGSA-N,,,,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][Cl],CCOC1=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,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,JVHXJTBJCFBINQ-ADAARDCZSA-N,9887712.0,"This molecule is a C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the formo f its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, an organochlorine compound and an aromatic ether.",CHEMBL429910,,
+[C][C][N][Branch2][Ring1][Ring2][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,0,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,0,1,1,1,YVUQSNJEYSNKRX-UHFFFAOYSA-N,16362.0,This molecule is a conventional antipsychotic used largely in the therapy of Tourette syndrome. This molecule therapy has not been associated with serum aminotransferase elevations nor with cases of clinically apparent acute liver injury.,CHEMBL1423,,
+[C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,USSIQXCVUWKGNF-UHFFFAOYSA-N,4095.0,"This molecule is a synthetic opioid which is used widely as an analgesic as well as maintenance therapy for persons with opioid dependency. Patients on chronic methadone therapy for opioid dependency often have underlying chronic viral hepatitis, but methadone itself has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL651,,