selfies,smiles,p_np,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
[ClH0].[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],[Cl].CC(C)NCC(O)COc1cccc2ccccc12,1,AOLIYNUVSUQXCB-UHFFFAOYSA-N,,,,CC(C)NCC(O)COc1cccc2ccccc12.[Cl],
[C][=Branch1][C][=O][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl],C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl,1,SZXDOYFHSIIZCF-UHFFFAOYSA-N,,,CHEMBL571230,,
[C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring1][=C][C][Branch2][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Branch2][=O],c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O,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fluoroquinolone that was previously used widely for therapy of mild-to-moderate bacterial infections, but which has been replaced by more potent and less toxic fluoroquinolones and is now used largely topically as eye and ear drops.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][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C],C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C,1,FAXLXLJWHQJMPK-UHFFFAOYSA-N,,,CHEMBL145637,,
[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,1,LQOLIRLGBULYKD-JKIFEVAISA-N,6098.0,"This molecule is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It is functionally related to an oxacillin. It is a conjugate acid of a cloxacillin(1-).",CHEMBL891,,
[C][C][N][C][C][N][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O],CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O,1,GCFBRXLSHGKWDP-XCGNWRKASA-N,44187.0,This molecule is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.,CHEMBL507674,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=C][=C][Branch1][C][/O][N][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring2][C][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O,1,YHDPWEWZPGTMMU-XXZPYRQZSA-N,,,,CN(C)C1C(=O)C(=C(O)NCN2CCCC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][N][C][C][C][C][Branch1][#Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14,1,FELGMEQIXOGIFQ-UHFFFAOYSA-N,4595.0,This molecule is a member of carbazoles.,CHEMBL46,,
[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O],COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O,1,HSUGRBWQSSZJOP-RTWAWAEBSA-N,39186.0,This molecule is a first generation calcium channel blocker that is widely used in the therapy of hypertension and angina pectoris. Diltiazem therapy is associated with serum enzyme elevations and has been linked to rare instances of clinically apparent liver injury.,CHEMBL23,,
[N][C][Branch1][C][N][=N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1,XSDQTOBWRPYKKA-UHFFFAOYSA-N,16231.0,This molecule is a potassium-sparing diuretic used in the therapy of edema often in combination with thiazide diuretics. This molecule has been linked to rare cases of clinically apparent drug induced liver disease.,CHEMBL945,,
[O][C][C][Branch1][C][C][Branch1][C][O][C][O][N][=C][Branch2][Ring1][N][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][Branch1][N][C][=C][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][=O][N][=Ring2][Ring1][=Branch1],OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0,NHGAJMORWUZRDS-UHFFFAOYSA-N,,,CHEMBL145418,,
[C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][F][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring1][#C][=O],CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O,1,UXCAQJAQSWSNPQ-XLPZGREQSA-N,33039.0,"This molecule is a pyrimidine 2',3'-dideoxyribonucleoside.",CHEMBL105318,,
[C][Branch1][C][Cl][Cl],C(Cl)Cl,1,YMWUJEATGCHHMB-UHFFFAOYSA-N,6344.0,"This molecule is a colorless liquid with a mild, sweet odor. Another name for it is dichloromethane. This molecule does not occur naturally in the environment.This molecule is used as an industrial solvent and as a paint stripper. It may also be found in some aerosol and pesticide products and is used in the manufacture of photographic film.",CHEMBL45967,,
[C][N][Branch2][Ring1][N][C][Branch1][N][C][C][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=O][C][C][Branch2][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][S][C][Branch2][Ring1][=Branch1][N][C][Branch1][P][C][=N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][=O][C][C][Branch1][C][N][=O][=O][O],C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O,1,QWAXKHKRTORLEM-UHFFFAOYSA-N,3579812.0,"cid is 3579812,compound_name is N-[4-[3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide,cid_paras is 3579812,Molecular_Weight is 670.8,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 670.38426872,Monoisotopic_Mass is 670.38426872,Topological_Polar_Surface_Area is 167,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 1140,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
[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)(c1ccccc1)c2ccccc2,1,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,,
[C][C][N][N][=N][N][Branch2][Ring2][Ring1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Ring2][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O,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][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,1,RDOIQAHITMMDAJ-UHFFFAOYSA-N,3955.0,This molecule is synthetic opioid that primarily affects opiate receptors in the intestine and is used to treat diarrhea. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL841,,
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3,1,RKUNBYITZUJHSG-LGGPCSOHSA-N,64692.0,"This molecule is a natural product found in Atropa belladonna, Datura inoxia, and other organisms with data available.",CHEMBL9751,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2282.0
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3,1,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,,
[N][C][=N][N][=C][Branch1][Branch2][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,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][C][Branch1][C][C][C],CCCC(C)C,1,AFABGHUZZDYHJO-UHFFFAOYSA-N,7892.0,"Watery liquid with a gasoline-like odor, Floats on water. Produces an irritating vapor. (USCG, 1999), This molecule appears as colorless liquid. Isomers (2-methyl, 3-methyl) are possible and present in technical mixtures or singly for research purposes. Used in organic synthesis and as a solvent., This molecule is an alkane., This molecule is a natural product found in Vitis rotundifolia and Solanum lycopersicum with data available., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL30909,,
[C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](N)Cc1ccccc1,1,KWTSXDURSIMDCE-QMMMGPOBSA-N,5826.0,"This molecule is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.",CHEMBL612,,
[C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch2][Ring1][P][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][C][C][S][C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S],c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1,0,UWWCRSMIORHGLM-UHFFFAOYSA-N,,,CHEMBL141988,,
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][Ring1][N][=Ring1][Branch2],CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12,1,VWPOSFSPZNDTMJ-UCWKZMIHSA-N,39147.0,"This molecule is a nonselective beta-adrenergic receptor blocker that is widely used for the therapy of hypertension, angina pectoris and vascular headaches. This molecule has yet to be convincingly associated with clinically apparent liver injury.",CHEMBL521606,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,173868.0
[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][#Branch2][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=N][C][O][C],CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC,1,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][N][C][=Branch1][Ring2][=N][C][#N][N][C][C][S][C][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][Br],CCNC(=NC#N)NCCSCc1c(cccn1)Br,0,QSVQYESUCVTVDQ-UHFFFAOYSA-N,,,CHEMBL356957,,
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3,1,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][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S],CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2,1,ZUXABONWMNSFBN-UHFFFAOYSA-N,,,CHEMBL253391,,
[F][C][Branch1][C][F][Branch1][C][F][C][=C][Branch1][C][Cl][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N],FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,1,QZYYPQAYSFBKPW-UHFFFAOYSA-N,,,CHEMBL506999,,
[O].[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O],O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O,1,NBXPLBPWMYNZTC-IDYPWDAWSA-N,73246.0,"This molecule is a broad-spectrum semisynthetic, ampicillin-derived ureidopenicillin antibiotic. This molecule binds to penicillin binding proteins (PBP), the enzymes that catalyze the synthesis of peptidoglycan, a critical component of the bacterial cell wall. This blockade leads to the interruption of cell wall synthesis, consequently, leading to bacterial cell growth inhibition and cell lysis.",,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O.O,
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,1,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@H1][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][N][=C][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][Branch1][C][O][=O],C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O,1,GSDSWSVVBLHKDQ-JTQLQIEISA-N,149096.0,"This molecule is a third generation fluoroquinolone that is widely used in the treatment of mild-to-moderate respiratory and urinary tract infections due to sensitive organisms. This molecule has been linked to rare instances of clinically apparent hepatic injury marked by a short latency period and a hepatocellular pattern of enzyme elevations, similar to what has been described with ciprofloxacin.",CHEMBL33,,
[C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch2],c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1,1,IKQPZPCUEJJIRL-UHFFFAOYSA-N,10498206.0,"cid is 10498206,compound_name is Benzamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-,cid_paras is 10498206,Molecular_Weight is 352.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 352.215078140,Monoisotopic_Mass is 352.215078140,Topological_Polar_Surface_Area is 41.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 403,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",CHEMBL141613,,
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][Ring1][Branch2][C][=N][Ring1][O][C][=C][S][Ring1][Branch2][C],CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C,1,ZIGMMUKDYCABPW-UHFFFAOYSA-N,127382.0,"This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.",CHEMBL269366,,379.0
[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)CCc2ccccc2)c3ccccc3,1,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][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)c1cncn1C(C)c2ccccc2,1,NPUKDXXFDDZOKR-UHFFFAOYSA-N,36339.0,This molecule is a member of imidazoles.,CHEMBL23731,,9337.0
[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][=C][C][=N][Ring1][N],CN(C)c1cc(C2=NC(N)=NN2)ccn1,0,LJSSPQRYKZTFBZ-UHFFFAOYSA-N,,,CHEMBL42847,,
[C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1,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,,
[I][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][H][C][=C][Ring1][Branch2][S][Ring1][O][=C][Ring2][Ring1][Ring2],IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1,1,KZMMPMKDMZFWGE-UHFFFAOYSA-N,10451635.0,"cid is 10451635,compound_name is 2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole,cid_paras is 10451635,Molecular_Weight is 368.19,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 367.94803,Monoisotopic_Mass is 367.94803,Topological_Polar_Surface_Area is 87.4,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 307,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",CHEMBL5850415,,
[O][=C][Branch1][C][C][N][C][=C][C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=C][C][=C][Ring1][#C],O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1,0,BVPYPYSWYGKYAG-UHFFFAOYSA-N,,,CHEMBL145671,,
[C][N][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34,1,MFWNKCLOYSRHCJ-AGUYFDCRSA-N,5284566.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.",CHEMBL399538,,
[C][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl,1,OTVAEFIXJLOWRX-NXEZZACHSA-N,27200.0,This molecule is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent.,CHEMBL1236282,,
[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N],c1ccc(cc1)c1csc(n1)N=C(N)N,1,GENKQMMVXFFZPC-UHFFFAOYSA-N,3763607.0,"cid is 3763607,compound_name is 1-(4-Phenyl-1,3-thiazol-2-yl)guanidine,cid_paras is 3763607,Molecular_Weight is 218.28,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 218.06261751,Monoisotopic_Mass is 218.06261751,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 234,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",CHEMBL145703,,86117.0
[C][C][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CC(N)COc1c(C)cccc1C,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][C][C][=Branch1][C][=O][O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2,1,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,,
[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][C][C][N][C][C][=C][C][=C][Ring1][N],ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3,1,YHFXGBOUSIKGMZ-UHFFFAOYSA-N,62875.0,This molecule is a member of phenothiazines.,CHEMBL825,,
[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][Ring1][#C][O][Ring2][Ring1][Ring2],CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1,1,GUMRMKZKAGUNEA-UHFFFAOYSA-N,,,,CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,
[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O,1,OLVCFLKTBJRLHI-AXAPSJFSSA-N,456255.0,This molecule is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-).,CHEMBL1146,,
[N][=Branch1][Ring2][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][Ring1][C][C][N][Branch1][C][C][C],n(ccc1)c(c1)CCN(C)C,1,FXHJGPDCPMCUKW-UHFFFAOYSA-N,,,,CN(C)CCc1ccccn1,
[O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2],O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3,1,YKJJCYZZWWSBEW-UHFFFAOYSA-N,,,CHEMBL494059,,
[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,1,LOUPRKONTZGTKE-LHHVKLHASA-N,441074.0,"Crystals or white powder. (NTP, 1992)",CHEMBL1294,,
[C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][=Branch1][C][C],c1(ccccc1)CC,1,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,7500.0,"This molecule is a colorless, flammable liquid that smells like gasoline. It is found in natural products such as coal tar and petroleum and is also found in manufactured products such as inks, insecticides, and paints. This molecule is used primarily to make another chemical, styrene. Other uses include as a solvent, in fuels, and to make other chemicals., This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals., This molecule is an alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum., This molecule is mainly used in the manufacture of styrene. Acute (short-term) exposure to ethylbenzene in humans results in respiratory effects, such as throat irritation and chest constriction, irritation of the eyes, and neurological effects such as dizziness. Chronic (long-term) exposure to ethylbenzene by inhalation in humans has shown conflicting results regarding its effects on the blood. Animal studies have reported effects on the blood, liver, and kidneys from chronic inhalation exposure to ethylbenzene. Limited information is available on the carcinogenic effects of ethylbenzene in humans. In a study by the National Toxicology Program (NTP), exposure to ethylbenzene by inhalation resulted in an increased incidence of kidney and testicular tumors in rats, and lung and liver tumors in mice. EPA has classified ethylbenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to an ethyl group. This molecule is a constituent of petroleum and coal tar and is used as either a petroleum additive or a chemical intermediate in the production of polystyrene. High level exposure to airborne ethylbenzene is associated with eye and throat irritation., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an organic compound with the formula C6H5CH2CH3. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a commonly used plastic material. Although often present in small amounts in crude oil, ethylbenzene is produced in bulk quantities by combining benzene and ethylene in an acid-catalyzed chemical reaction. It is one ingredient of cigarette. The acute toxicity of ethylbenzene is low, with an LD50 of about 4 grams per kilogram of body weight. The longer term toxicity and carcinogenicity is ambiguous. Eye and throat sensitivity can occur when high level exposure to ethylbenzene in the air occurs. At higher level exposure, ethylbenzene can cause dizziness.",CHEMBL371561,,116105.0
[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N],c1ccc(cc1N)c1csc(n1)N=C(N)N,1,QDNHJPYZKZDMNJ-UHFFFAOYSA-N,,,CHEMBL359267,,
[C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][=C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring2][C][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@][Branch1][C][O][Branch2][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][C][C@H1][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Branch1][=Branch2],CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1,1,JXLYSJRDGCGARV-XQKSVPLYSA-N,241903.0,"This molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound. It has a role as a microtubule-destabilising agent, an antineoplastic agent, a plant metabolite and an immunosuppressive agent.",CHEMBL22969,,9300.0
[C][=Branch2][Ring1][=Branch2][=C][Branch1][P][C][=C][Branch1][=Branch2][N][C][Branch1][Ring2][C][C][C][=O][C][=C][Ring1][N][C][Branch1][C][C][=O][O][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][O],c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O,1,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,,
[Cl][C][=C][C][=C][Branch1][P][S][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][C][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][C],ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1,1,ZTQZBABFEUDZFE-UHFFFAOYSA-N,74981.0,This molecule is a member of phenothiazines.,CHEMBL824,,19067.0
[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][S][C][C][N][C][=C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][#C][O][Ring2][Ring1][=Branch2],CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1,1,YBLPBOGOFFVMPD-UHFFFAOYSA-N,,,CHEMBL344991,,
[C][N][C][=Branch1][Ring2][=N][C][#N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N],CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N,0,QAJXFAVPCJPZCT-UHFFFAOYSA-N,,,CHEMBL441965,,15525.0
[N][=Branch1][Ring2][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][Ring1][C][C][N][C],n(ccc1)c(c1)CCNC,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,,
[Cl-1].[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1].[H+1],[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+],1,BLFQGGGGFNSJKA-XHXSRVRCSA-N,63009.0,"This molecule is a hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as a serotonin uptake inhibitor and an antidepressant. It contains a sertraline(1+).",CHEMBL1709,,193795.0
[C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][#C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring2][C][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][Ring1][C][=O][C@H1][C@][Branch1][C][O][Branch2][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][C][C@H1][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Branch1][#Branch2],CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1,1,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][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][N][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1,1,MQNYRKWJSMQECI-UHFFFAOYSA-N,,,CHEMBL276666,,2693.0
[Cl][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][C][C][C][N][Ring1][Branch1][S][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch1][N][Branch1][C][H][C][=C][=C][Ring1][C][C][=C][Ring1][#Branch2][=Branch1][C][=O][=O][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P],ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1,1,IYJSJBDUGFRNGT-UHFFFAOYSA-N,,,,O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,
[C][N][Branch1][C][C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1,1,JTVAVCUEZQNBKG-UHFFFAOYSA-N,,,,CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,
[C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CNCCCC12CCC(c3ccccc13)c4ccccc24,1,QSLMDECMDJKHMQ-UHFFFAOYSA-N,4011.0,This molecule is a member of anthracenes.,CHEMBL21731,,
[N][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][S][C][C][C][C][C][Ring2][Ring1][#Branch1],N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1,1,KHOCPPWRDKJTNB-UHFFFAOYSA-N,,,CHEMBL145031,,
[O][C][Branch1][C][C][Branch1][C][C][C][O][N][=C][Branch2][Ring1][N][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][Branch1][N][C][=C][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][=O][N][=Ring2][Ring1][=Branch1],OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0,XHMYQXZLVLGNKX-UHFFFAOYSA-N,10384745.0,"cid is 10384745,compound_name is 7-chloro-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one,cid_paras is 10384745,Molecular_Weight is 373.8,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 373.0941671,Monoisotopic_Mass is 373.0941671,Topological_Polar_Surface_Area is 97.3,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 565,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",CHEMBL145419,,
[Na+1].[C][O][\N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][C@@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O-1][=O][C][O][C][Branch1][C][C][=O][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3,1,AZZMGZXNTDTSME-XJTDMATHSA-M,10695961.0,"This molecule is a cephalosporin organic sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups. It contains a cefotaxime(1-).",CHEMBL4552387,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Ring2][O][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=Branch1][C][=O][N],C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,1,ZRWWEEVEIOGMMT-UHFFFAOYSA-N,2555.0,"This molecule is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It is functionally related to a carbamazepine.",CHEMBL1258,,
[C][C][C][C][C][C][Ring1][=Branch1],C1CCCCC1,1,XDTMQSROBMDMFD-UHFFFAOYSA-N,8078.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Used to make nylon, as a solvent, paint remover, and to make other chemicals. Flash point -4 °F. Density 6.5 lb / gal (less than water) and insoluble in water. Vapors heavier than air., This molecule is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound., This molecule is a natural product found in Helichrysum odoratissimum, Terminalia chebula, and other organisms with data available., This molecule is found in kohlrabi. Diluent in colour additive mixtures for food use. This molecule has been shown to exhibit beta-oxidant, anti-nociceptive and antibiotic functions (A7840, A7841, A7842). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL15980,,
[C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N],Cc1csc(n1)N=C(N)N,1,KMNUGKCCBPMHJL-UHFFFAOYSA-N,,,CHEMBL141777,,
[C][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][C],CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC,1,PVIICBUWKXYFAA-UHFFFAOYSA-N,,,CHEMBL587,,6400.0
[Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][Ring1][Branch1][Ring1][=C][C][C][=C][Ring2][Ring1][Ring1],Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1,1,VSWBSWWIRNCQIJ-UHFFFAOYSA-N,9903970.0,"This molecule is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is an organic heterotetracyclic compound, an organochlorine compound, a cyclic ether and a tertiary amino compound.",CHEMBL3187365,,
[C][N][Branch1][C][C][C][C][O][C][Branch2][Ring1][Ring2][C][S][C][C][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][C][=Ring2][Ring1][C],CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1,0,XLYBIDWGRCVKEW-UHFFFAOYSA-N,,,,CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,
[C][O][/N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][N][=O][/C][O][C][=C][C][=Ring1][Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3,1,JFPVXVDWJQMJEE-IZRZKJBUSA-N,5479529.0,"This molecule is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.",CHEMBL1436,,
[N][Branch2][Ring1][S][C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][C][C][C][C][Ring2][Ring1][O],N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1,1,VIASCVHAGATDQI-UHFFFAOYSA-N,,,CHEMBL342286,,
[O][C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][N][Branch1][Branch1][C][C][Ring1][S][C][C][=C][C][=C][Ring2][Ring1][Ring2],OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3,1,RPMDQAYGQBREBS-UHFFFAOYSA-N,,,CHEMBL3989420,,
[O-1][N+1][Branch2][Ring1][Branch1][C][=C][C][=N][C][Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=O],[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O,1,DPMFOXWFVFJQRL-UHFFFAOYSA-N,,,,O=[N+]([O-])C1=CC=NC1NCCSCc1ccccn1,
[C][=C][Branch1][#C][N][=C][Branch1][Ring2][NH1][Ring1][Branch1][N][C][Branch1][Ring1][O][C][=O][C][=C][Branch1][Branch1][S][C][C][C][C][=C][Ring2][Ring1][C],c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2,1,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][C][=C][N][C][Ring1][=Branch1][=N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][N],c1cccn2c1nc(c2)CCN,0,CSIVCTHRYRVJCI-UHFFFAOYSA-N,10419511.0,"cid is 10419511,compound_name is 2-(514C)imidazolo[1,2-a]pyridin-2-ylethanamine,cid_paras is 10419511,Molecular_Weight is 163.20,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 163.09853935,Monoisotopic_Mass is 163.09853935,Topological_Polar_Surface_Area is 43.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 149,Isotope_Atom_Count is 1,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",,NCCc1cn2ccccc2n1,
[C][C][=N][C][=C][Branch1][O][N][Ring1][Branch1][C][C][Branch1][C][O][C][Cl][N+1][Branch1][C][O-1][=O],Cc1ncc(n1CC(O)CCl)[N+]([O-])=O,1,IPWKIXLWTCNBKN-UHFFFAOYSA-N,28061.0,"These molecules is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug, an epitope and an antiamoebic agent. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.",CHEMBL1449676,,
[C][C][C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][C],CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC,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,,
[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][C],Clc1cc2c(Oc3ccccc3C3CNCC32)cc1,1,DQUCRGAOGUQHJQ-UHFFFAOYSA-N,,,,Clc1ccc2c(c1)C1CNCC1c1ccccc1O2,
[C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C],CN(CCC=C1c2ccccc2CCc2ccccc12)C,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][O][/N][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][Ring1][Branch2][C][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4,1,VAAUVRVFOQPIGI-SPQHTLEESA-N,5479530.0,"This molecule is a third generation cephalosporin antibiotic which has been associated with development of biliary sludge and biliary colic when given parenterally and in high doses. This molecule is also associated with rare instances of immunoallergic, usually cholestatic hepatitis similar to the injury associated with other cephalosporins.",CHEMBL161,,
[N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][C][C][C][C][C][Ring2][Ring1][Branch2],N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1,1,YLLDMFNSWIGNPW-UHFFFAOYSA-N,,,CHEMBL142149,,
[O][C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][N][C][C][Ring1][S][C][=C][C][=C][Ring2][Ring1][Ring1],OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3,1,BKXBVNZUQILPOP-UHFFFAOYSA-N,,,,Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21,
[O-1][N+1][Branch2][Ring1][=Branch1][C][=C][C][=N][C][Ring1][Branch1][N][C][C][S][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][=O],[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O,1,OEURWEHMCXSZMU-UHFFFAOYSA-N,,,,O=[N+]([O-])C1=CC=NC1NCCSCc1ncccc1Br,
[C][C][C][Branch2][Ring1][#C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][=Ring1][O][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][Ring1][#C][O][C][O][C][O][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][=Ring2][Ring1][#Branch2][O][C],c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC,1,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][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][=Branch1][O][C][C][C][O][=C][C][=C][Ring1][O],C1CCN(CC1)Cc1cc(OCCCO)ccc1,1,JACPUZOKPSTMTK-UHFFFAOYSA-N,10444765.0,"cid is 10444765,compound_name is 1-Propanol, 3-[3-(1-piperidinylmethyl)phenoxy]-,cid_paras is 10444765,Molecular_Weight is 249.35,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 249.172878976,Monoisotopic_Mass is 249.172878976,Topological_Polar_Surface_Area is 32.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 217,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",CHEMBL343430,,
[C][C][N][=C][S][C][=Ring1][Branch1][C][C][Cl],Cc1ncsc1CCCl,1,PCLITLDOTJTVDJ-UHFFFAOYSA-N,10783.0,This molecule is a member of thiazoles.,CHEMBL315795,,
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][Ring2][=C][Ring1][S][C][Branch1][C][C][=O],CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O,1,JOATXPAWOHTVSZ-UHFFFAOYSA-N,2663.0,This molecule is an aromatic ketone.,CHEMBL27810,,
[Cl][C][C][Branch1][C][F][Branch1][C][F][F],ClCC(F)(F)F,1,CYXIKYKBLDZZNW-UHFFFAOYSA-N,6408.0,"This molecule is a colorless, odorless gas. It is shipped as a liquid under its own vapor pressure. Contact with the liquid may cause frostbite to unprotected skin. It can asphyxiate by the displacement of air. Exposure of the container to fire or heat can cause it to rupture violently and rocket.",CHEMBL142556,,
[C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=Branch1][#Branch1][=C][Ring1][Branch1][C][Ring1][S][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][C],CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C,1,SEWXZWMBVGJJPG-UHFFFAOYSA-N,,,CHEMBL307202,,41099.0
[C][O][C@][Branch1][=C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][N][=O],CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O,1,WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,441199.0,"This molecule is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).",CHEMBL996,,
[N][C][Branch1][Ring2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1],NC(CC=C)c1ccccc1c2noc3c2cccc3,1,AYDSLXXUAYWCBG-UHFFFAOYSA-N,15524033.0,"cid is 15524033,compound_name is (1R)-1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine,cid_paras is 15524033,Molecular_Weight is 264.32,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 264.126263138,Monoisotopic_Mass is 264.126263138,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 333,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL2078642,,
[O][C][C][Branch1][#Branch1][N][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][#Branch2][C][Ring2][Ring1][O][=O],OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O,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][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(O)cc1,1,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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=O],CC(=O)Oc1ccccc1C(O)=O,0,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,2244.0,"This molecule appears as odorless white crystals or crystalline powder with a slightly bitter taste. (NTP, 1992)",CHEMBL25,,
[O][=C][N][=C][N][=C][N][N][C][=C][Ring1][=Branch2][Ring1][Branch1],O=C1N=CN=C2NNC=C12,0,OFCNXPDARWKPPY-UHFFFAOYSA-N,135401907.0,"This molecule is an odorless tasteless white microcrystalline powder. (NTP, 1992)",CHEMBL1467,,
[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][O][=O],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,0,GMVPRGQOIOIIMI-DWKJAMRDSA-N,5280723.0,"This molecule is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-).",CHEMBL495,,
[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O].[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O].[N][C][C][N],CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN,0,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][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S],CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3,0,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,2157.0,This molecule is a potent arrhythmia suppressing agent that has been clearly linked to several distinct forms of drug induced liver disease.,CHEMBL633,,
[O].[O].[O].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][Branch1][C][O][=O],O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O,0,MQXQVCLAUDMCEF-CWLIKTDRSA-N,62883.0,"This molecule is a hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has a role as an antibacterial drug and an antimicrobial agent. It contains an amoxicillin.",,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O.O.O.O,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O,0,AVKUERGKIZMTKX-NJBDSQKTSA-N,6249.0,"This molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).",CHEMBL174,,
[C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,GCKMFJBGXUYNAG-HLXURNFRSA-N,6010.0,"This molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It is functionally related to a testosterone.",CHEMBL1395,,
[O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=O].[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][C][C][N][C][C][N][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1,1,VQMYKUXFZPBMLO-UHFFFAOYSA-N,,,,FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2.O=C(O)CCC(=O)O,
[O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C][=O],OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,1,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 α2 subunit of the α2β3γ2 receptor complex is thought to mediate anxiolytic effects while the α1 subunit of the α1β2γ2 receptor complex is thought to mediate sedative, anticonvulsant and anterograde amnesia effects. This molecule is also the metabolite of other benzodiazpines.",CHEMBL568,,
[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3,1,NVDBBGBUTKLRSN-UHFFFAOYSA-N,,,CHEMBL2059304,,355744.0
[C][O][C][=C][C][=C][C][C@H1][N][Branch1][C][C][C][C][C@@][C@@H1][Branch1][#Branch2][O][C][Ring1][=C][=C][Ring1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Ring1][#Branch2][O],COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O,1,BRUQQQPBMZOVGD-XFKAJCMBSA-N,5284603.0,"This molecule is a semisynthetic, moderately potent, orally available opioid that is widely used for acute or chronic management of moderate- or moderately severe pain either alone or in combination with acetaminophen. This molecule by itself has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury. However, the combination of oxycodone with acetaminophen has been linked to many cases of acute liver failure caused by unintentional overdose with acetaminophen.",CHEMBL656,,
[C][N][C][C][C@][C@H1][O][C][=C][Branch1][C][O][C][=C][C][Branch1][P][C][C@@H1][Ring1][=C][C@][Ring1][N][Branch1][C][O][C][C][C][Ring1][#C][=O][=C][Ring2][Ring1][C][Ring1][#C],CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35,1,UQCNKQCJZOAFTQ-ISWURRPUSA-N,5284604.0,This molecule is a morphinane alkaloid.,CHEMBL963,,
[C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24,1,CBHCDHNUZWWAPP-UHFFFAOYSA-N,6075.0,This molecule is a member of phenothiazines.,CHEMBL395110,,147255.0
[N][C][=N][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1=NC(=O)C(O1)c2ccccc2,1,NRNCYVBFPDDJNE-UHFFFAOYSA-N,4723.0,"This molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.",CHEMBL1177,,
[C][C@@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][=C][Branch1][C][C][C],C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C,1,VOKSWYLNZZRQPF-NIKGAXFTSA-N,,,CHEMBL397705,,145318.0
[C][C][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][Branch1][C][N][=S],CCc1cc(ccn1)C(N)=S,1,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][O][C][=C][C][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C@H1][C@@H1][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][#C][Ring1][=Branch2],COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26,0,VJJPUSNTGOMMGY-MRAJQDPKSA-N,,,CHEMBL3184888,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,
[N][C][Branch1][C][N][=N][C][S][C][=C][Branch2][Ring1][C][C][S][C][C][C][Branch1][C][N][=N][SH0][Branch1][C][N][=Branch1][C][=O][=O][N][=Ring1][S],NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1,1,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,,
[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,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,,
[Na+1].[Na+1].[Na+1].[O-1][C][=Branch1][C][=O][PH0][Branch1][C][O-1][Branch1][C][O-1][=O],[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O,1,DFHAXXVZCFXGOQ-UHFFFAOYSA-K,44561.0,"This molecule is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate.",CHEMBL754,,14117.0
[N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][O][=O],NCC1(CCCCC1)CC(O)=O,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,,
[Na+1].[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O-1][=O],[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O,0,AYAPZOUDXCDGIF-FRFVDRIFSA-M,23667630.0,This molecule is an organic sodium salt. It contains a nafcillin(1-).,,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],
[C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#C][Ring1][#Branch1],CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12,0,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,4421.0,"This molecule is a cream-colored powder. (NTP, 1992)",CHEMBL5,,
[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C,0,QAGYKUNXZHXKMR-HKWSIXNMSA-N,64143.0,"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 is a rare cause of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, hepatic injury during antiretroviral therapy that includes nelfinavir may be a result of exacerbation of the underlying chronic hepatitis B or C, rather than a direct effect of the medication.",CHEMBL584,,
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1,0,GXDALQBWZGODGZ-UHFFFAOYSA-N,2247.0,"This molecule is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.",CHEMBL296419,,
[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)c3ccccc3,0,RKUNBYITZUJHSG-UHFFFAOYSA-N,3661.0,This molecule is a tropane alkaloid.,CHEMBL9751,,2282.0
[Cl-1].[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Ring1][=N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][=N][=O].[H+1],[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O.[H+],0,RRXOSDMYCQSQHB-MRYPCDLHSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.[Cl-].[H+],
[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,UREBDLICKHMUKA-DVTGEIKXSA-N,9782.0,"This molecule is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.",CHEMBL632,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O,0,FPPNZSSZRUTDAP-UWFZAAFLSA-N,20824.0,This molecule is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-).,CHEMBL1214,,
[C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][Branch1][C][O][=O],C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O,0,TZFNLOMSOLWIDK-JTQLQIEISA-N,34359.0,"These molecules is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.",CHEMBL1201236,,
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][O][=Ring1][#Branch1],CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12,0,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,,
[Na+1].[C][C][S][C][Branch2][Ring2][=Branch2][S][C][C][=C][Branch2][Ring1][=N][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][O-1][=O][=N][N][=Ring2][Ring1][N],[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1,0,FLKYBGKDCCEQQM-WYUVZMMLSA-M,23675322.0,"This molecule is a cephalosporin organic sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups. It contains a cefazolin(1-).",CHEMBL1200523,,225092.0
[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring1][#C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O,0,UQLLWWBDSUHNEB-CZUORRHYSA-N,30699.0,"This molecule is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-).",CHEMBL1599,,
[O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl],OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,0,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][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@H1][C@H1][Ring1][=Branch2][C][C][=C][NH1][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1],CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34,1,YEHCICAEULNIGD-MZMPZRCHSA-N,47811.0,This molecule is an oral dopamine receptor agonist used predominantly 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.,CHEMBL531,,
[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24,1,PWRPUAKXMQAFCJ-UHFFFAOYSA-N,16106.0,This molecule is an organic molecular entity.,CHEMBL340801,,75751.0
[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1,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][O][C][=Branch1][C][=O][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1,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][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CCN(CC1)C2(CCCCC2)c3ccccc3,1,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,,
[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][SH0][Branch1][C][O][=Branch1][C][=O][=O],NNCCc1ccccc1.O[S](O)(=O)=O,1,RXBKMJIPNDOHFR-UHFFFAOYSA-N,61100.0,This molecule is an organic molecular entity.,CHEMBL1200895,,225127.0
[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)c2ccccc2,1,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,,
[N][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)OCCCc1ccccc1,1,CAMYKONBWHRPDD-UHFFFAOYSA-N,4770.0,This molecule is a member of benzenes.,CHEMBL1079576,,
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][Branch1][C][C][C@H1][N][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][O][=C][Ring1][#C],CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1,1,PIJVFDBKTWXHHD-HIFRSBDPSA-N,5983.0,"This molecule is a white, odorless, microcrystalline powder. Used as a cholinergic (anticholinesterase) agent and as a veterinary medication. (EPA, 1998)",CHEMBL94,,
[N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],NCC(O)c1ccc(O)c(O)c1,0,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
[C][O][C][=C][C][=C][N][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][SH0][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C],COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C,0,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][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,0,UWYHMGVUTGAWSP-JKIFEVAISA-N,6196.0,"This molecule is a parenteral, second generation penicillin antibiotic that is used to treat moderate-to-severe, penicillinase-resistant staphylococcal infections. This molecule has been linked to rare instances of clinically apparent, idiosyncratic liver injury, but it more commonly causes transient elevations in serum aminotransferases without jaundice.",CHEMBL819,,
[O][C][C@H1][O][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][O][N][C][=N][C][C@H1][Branch1][C][O][C][N][=C][N][C][Ring1][O][=Ring1][Branch2],OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23,1,FPVKHBSQESCIEP-JQCXWYLXSA-N,439693.0,This molecule is a purine analogue and antineoplastic agent used in the therapy of hairy cell leukemia and T cell lymphomas. This molecule is associated with a low rate of serum enzyme elevations during therapy and has been linked to rare instances of severe acute liver injury with jaundice.,CHEMBL1580,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][O-1][=O],CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O,0,BPLBGHOLXOTWMN-MBNYWOFBSA-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-],
[O][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][Branch1][C][O-1][=O],OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,0,WIIZWVCIJKGZOK-UHFFFAOYSA-N,298.0,This molecule is a C-nitro compound.,CHEMBL414400,,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=N][SH0][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][N][Cl],N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl,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][C][C][N][C][=Branch1][C][=O][N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1,0,RKWGIWYCVPQPMF-UHFFFAOYSA-N,2727.0,"This molecule is a white crystalline powder with a slight odor. (NTP, 1992)",CHEMBL498,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Ring1][=N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][=N][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,0,WKZUQOQLOHMCQC-XHJBQRPKSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,0,JIVPVXMEBJLZRO-UHFFFAOYSA-N,2732.0,"This molecule is a sulfonamide, a member of isoindoles and a member of monochlorobenzenes.",CHEMBL1055,,
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,KNHUKKLJHYUCFP-UHFFFAOYSA-N,2796.0,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.,CHEMBL565,,
[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][=O],CC(C)(Oc1ccc(Cl)cc1)C(O)=O,0,TXCGAZHTZHNUAI-UHFFFAOYSA-N,2797.0,"This molecule is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It is functionally related to an isobutyric acid.",CHEMBL683,,9469.0
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4,0,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][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,0,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753.0,"This molecule is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. This molecule is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL110739,,
[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][Ring1][S],C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,0,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,,
[O][C][C][C@@H1][C][C][N][Branch2][Ring2][Branch1][C][C][\C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][N],OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1,1,CCUOZZURYIZOKX-FQJNFEMKSA-N,,,,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5,1,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,,
[O][C][C][N][C][C][N][Branch2][Ring1][N][C][C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][/-Ring1][S][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2],OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1,1,RAAHIUIRJUOMAU-MPUCSWFWSA-N,,,CHEMBL2110968,,
[N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][N][C][C][C][C][C][Ring1][=Branch1],NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3,1,AXKPFOAXAHJUAG-UHFFFAOYSA-N,4830.0,"This molecule is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).",CHEMBL440294,,
[Cl][C][=C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1,1,MWQCHHACWWAQLJ-UHFFFAOYSA-N,4890.0,This molecule is a benzodiazepine.,CHEMBL969,,
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,1,AURFZBICLPNKBZ-YZRLXODZSA-N,31402.0,"This molecule is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.",CHEMBL210952,,
[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)c2ccccc2,1,DQMZLTXERSFNPB-UHFFFAOYSA-N,4909.0,"This molecule is an odorless white crystalline powder. Slightly bitter taste. No acidic properties. (NTP, 1992)",CHEMBL856,,
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCN(CC)CCOC(=O)c1ccc(N)cc1,1,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,,
[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,1,WYDUSKDSKCASEF-UHFFFAOYSA-N,4919.0,"This molecule is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.",CHEMBL86715,,
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CN(C)CCCN1c2ccccc2Sc3ccccc13,1,ZGUGWUXLJSTTMA-UHFFFAOYSA-N,4926.0,"This molecule is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.",CHEMBL564,,
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC(C)NCC(O)COc1cccc2[nH]ccc12,1,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][O][C@@H1][Branch2][#Branch2][#Branch1][C@@H1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O],CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O,1,CFCUWKMKBJTWLW-WZIVUMCRSA-N,29051.0,"This molecule is a natural product found in Streptomyces, Streptomyces lividans, and other organisms with data available.",CHEMBL451483,,
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][Branch1][C][O][=O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12,0,TUZYXOIXSAXUGO-PZAWKZKUSA-N,54687.0,"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.",CHEMBL1144,,
[O][=C][C][N][Branch2][Ring1][C][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4,1,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][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,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][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0,NOYPYLRCIDNJJB-UHFFFAOYSA-N,5583.0,"This molecule is a parenterally administered folate antagonist that is used as a second line therapy for severe Pneumocystis jirovecii (previously carinii) pneumonia. This molecule therapy has been associated with transient, mild serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL119,,
[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],NC(CO)(CO)CO,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,,
[N][C][C@H1][C][N][Branch1][#Branch1][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][=N][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F,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,
[N][C][Branch1][C][N][=O],NC(N)=O,1,XSQUKJJJFZCRTK-UHFFFAOYSA-N,1176.0,"This molecule appears as solid odorless white crystals or pellets. Density 1.335 g /cc. Noncombustible., This molecule is a carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It is functionally related to a carbonic acid. It is a tautomer of a carbamimidic acid., A compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids., This molecule is a nitrogenous compound containing a carbonyl group attached to two amine groups with osmotic diuretic activity. In vivo, urea is formed in the liver via the urea cycle from ammonia and is the final end product of protein metabolism. Administration of urea elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain, cerebrospinal fluid and eye, into interstitial fluid and plasma, thereby decreasing pressure in those tissues and increasing urine outflow., 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 Panaeolus antillarum, Ascochyta medicaginicola, and other organisms with data available., This molecule is a mineral with formula of CO(N3-H2)2 or CO(NH2)2. The corresponding IMA (International Mineralogical Association) number is IMA1972-031. The IMA symbol is Ur.",CHEMBL985,,
[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2],O=C1Oc2ccccc2C=C1,0,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,323.0,"This molecule appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992)",CHEMBL6466,,
[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2,0,MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955.0,"This molecule appears as odorless white or creamy white crystalline powder. Slightly bitter taste. (NTP, 1992)",CHEMBL1043,,
[C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][O][=O][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][N][C][C][=Branch1][C][=O][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][C][Ring1][P][=O],C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O,0,OHXPGWPVLFPUSM-KLRNGDHRSA-N,6674.0,"These molecules is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.",CHEMBL514446,,
[O][C][=C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2],OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1,0,KSKRYQVHJQRUNC-UHFFFAOYSA-N,,,,O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12,
[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,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][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][\C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2,0,RGLYKWWBQGJZGM-ISLYRVAYSA-N,448537.0,"This molecule is an odorless tasteless white crystalline powder. (NTP, 1992)",CHEMBL411,,
[C][C@H1][O][C@H1][Branch1][#Branch2][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][O][C@@H1][Ring1][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][O][C@@H1][Ring1][#Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][=Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4,0,WDJUZGPOPHTGOT-ADSZZZNASA-N,6281.0,"This molecule is a natural product found in Digitalis obscura, Digitalis ciliata, and other organisms with data available.",CHEMBL267817,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,
[C][C@H1][O][C@H1][Branch1][#Branch2][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][O][C@@H1][Ring1][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][O][C@@H1][Ring1][#Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@H1][Branch1][=Branch2][C][C][C@][Ring1][O][Ring1][=Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][Ring2][Ring1][O],C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4,0,LTMHDMANZUZIPE-PUGKRICDSA-N,2724385.0,"This molecule appears as clear to white crystals or white crystalline powder. Odorless. Used as a cardiotonic drug. (EPA, 1998)",CHEMBL1751,,
[Cl][C][=C][C][=C][N][Branch2][Ring1][S][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,0,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][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC(CN1c2ccccc2Sc3ccccc13)N(C)C,1,PWWVAXIEGOYWEE-UHFFFAOYSA-N,4927.0,Crystals. Melting point 60 °C. Used as an antihistamine.,CHEMBL643,,
[C][C][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2],CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1,1,UVOIBTBFPOZKGP-UHFFFAOYSA-N,4940.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.",CHEMBL1201210,,
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O],CC(C)c1cccc(C(C)C)c1O,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][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],CNCCCC1c2ccccc2C=Cc3ccccc13,1,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,,
[O][=C][C][=C][N][N][=C][Ring1][=Branch1],O=C1C=CNN=C1,1,VHVUTJZQFZBIRR-UHFFFAOYSA-N,565900.0,"CID is 565900,compound_name is 4-Hydroxypyridazine,cid_paras is 565900,Molecular_Weight is 96.09,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 96.032362755,Monoisotopic_Mass is 96.032362755,Topological_Polar_Surface_Area is 41.5,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 137.0,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",,O=c1cc[nH]nc1,
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][#Branch1],Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23,1,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][O][C@H1][C@@H1][Branch2][Ring2][N][C][C@@H1][C][N][C][C][C][=C][Branch1][S][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][\C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6,1,SZLZWPPUNLXJEA-QEGASFHISA-N,5280954.0,"This molecule is an odorless white to cream colored crystalline powder. (NTP, 1992)",CHEMBL1668,,
[C][O][C@H1][C@@H1][Branch2][Ring2][N][C][C@@H1][C][N][C][C][C][=C][Branch1][S][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,1,QEVHRUUCFGRFIF-MDEJGZGSSA-N,5770.0,"This molecule appears as white or cream to slightly yellow crystals or crystalline powder. Odorless with a bitter taste. (NTP, 1992)",CHEMBL772,,
[C][C][C][C][Branch1][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,1,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,,
[H+1].[Cl-1].[Cl][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1,1,JRSBQVOEILNXGS-UHFFFAOYSA-N,122820.0,This molecule is a member of phenothiazines.,CHEMBL1967529,,
[O][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14,0,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
[O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Branch1][C][O][=O],OC(=O)CCCCCCCC(O)=O,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][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0,MQTOSJVFKKJCRP-OHJWJPDZSA-N,,,,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][Branch1][C][C][C][Branch1][C][N][C][=N][C][Branch1][Branch1][C][S][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][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][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][NH1][C][=N][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][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][C][C],CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,0,VRKHYMXTJQCIND-RNHDWVCBSA-N,,,CHEMBL4303306,,
[Cl-1].[C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][N][=O],[Cl-].CC(C[N+](C)(C)C)OC(N)=O,0,XXRMYXBSBOVVBH-UHFFFAOYSA-N,11548.0,"This molecule is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used 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 carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol.",CHEMBL1768,,
[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br].[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][Branch1][C][O-1][=Branch1][C][=O][=O],CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O,0,KVWNWTZZBKCOPM-UHFFFAOYSA-M,6100.0,"This molecule is the tosylate salt of bretylium. 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. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.",CHEMBL1095292,,
[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][Branch1][#Branch1][C][Ring1][N][=C][Ring1][P][=C][Ring1][N][Ring1][Branch2][Branch2][Ring1][Branch1][O][C@@][Ring2][Ring1][O][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Ring2][Ring1][=O][C][Branch1][C][C][C],CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C,0,OZVBMTJYIDMWIL-AYFBDAFISA-N,31101.0,"This molecule is an oral dopamine receptor agonist used predominantly in the therapy of Parkinson disease, but which has other activities including inhibition of prolactin and growth hormone release which has led to its use in acromegaly, infertility and galactorrhea. 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.",CHEMBL493,,
[C][C@@][C@@][C@H1][Branch1][=C][N@@][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][=Ring1][=N][C][=C][C][=Branch2][Ring2][N][=C][Ring1][P][O][C@H1][Ring2][Ring1][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C@][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][C][C][Ring2][Ring1][#C][O],c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O,1,RMRJXGBAOAMLHD-IHFGGWKQSA-N,644073.0,"These molecules is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a delta-opioid receptor antagonist and a kappa-opioid receptor antagonist.",CHEMBL3580442,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,
[N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],NCCc1ccc(O)c(O)c1,0,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][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@][Branch1][C][O][Branch2][Ring2][=C][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=Ring2][Ring1][=N][C][=Branch1][C][=O][C][O],COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0,AOJJSUZBOXZQNB-TZSSRYMLSA-N,31703.0,"This molecule is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.",CHEMBL53463,,
[O].[C][C@@H1][C@H1][C@H1][Branch1][C][O][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][Branch1][C][N][/O][/C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring2][Ring1][#C][Ring1][#Branch1],O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14,0,ADAURKPGCFUREH-UQVCFKGQSA-N,,,,CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21.O,
[ClH0].[C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1],[Cl].CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2,0,FLCAISSFJDLDKQ-UHFFFAOYSA-N,,,,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.[Cl],
[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,0,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][Branch1][C][C][C@H1][Branch2][Branch1][=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][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O,0,UMPPNLOXQBBGTG-HGAHBTBJSA-N,,,,CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)C,
[C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)[C@H](O)c1ccccc1,0,KWGRBVOPPLSCSI-WPRPVWTQSA-N,9294.0,"This molecule is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.",CHEMBL211456,,
[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CNC[C@H](O)c1ccc(O)c(O)c1,0,UCTWMZQNUQWSLP-VIFPVBQESA-N,5816.0,"This molecule appears as white to nearly-white microcrystalline powder or granules. Odorless. Melting point 211-212 °C. Aqueous solutions are slightly alkaline. Slightly bitter, numbing taste.",CHEMBL679,,
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][#C][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,ULGZDMOVFRHVEP-RWJQBGPGSA-N,12560.0,"This molecule is an oral macrolide antibiotic that has been in common use since the 1950s. This molecule has been linked to rare instances of acute liver injury that are usually self-limited, but can result in severe injury and death.",CHEMBL532,,
[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,0,VOXZDWNPVJITMN-ZBRFXRBCSA-N,5757.0,"This molecule is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite, a mouse metabolite and a geroprotector. It is a 17beta-hydroxy steroid and an estradiol.",CHEMBL135,,
[N][C][=C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Nc1c2CCCCc2nc3ccccc13,1,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
[C][N][C][=Branch1][C][=O][C][Branch1][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13,1,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 (GABAA) 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][O][C][=C][C][C][C][N][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Ring1][O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC,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][C][C][C][C][C][=C][C][Branch1][C][O][=C][C@@H1][C][=C][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N][=C][Ring2][Ring1][C],CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1,1,CYQFCXCEBYINGO-IAGOWNOFSA-N,16078.0,"This molecule appears as brown amorphous semi-solid, viscous oil or chunky golden yellow solid. (NTP, 1992)",CHEMBL465,,
[C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][O][C@@H1][Ring1][#C][C@][Ring1][=N][Branch1][#Branch1][C][C][N][Ring1][#C][C][C][Ring1][#C][=Ring1][=Branch2],COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45,1,FQXXSQDCDRQNQE-VMDGZTHMSA-N,5324289.0,This molecule is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to an oripavine. It is a conjugate base of a thebaine(1+).,CHEMBL403893,,160666.0
[C][C][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1,1,XCTYLCDETUVOIP-UHFFFAOYSA-N,5440.0,"This molecule is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It is functionally related to a perazine.",CHEMBL1378,,
[C][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,1,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][N][C][C][N][Branch2][Ring2][=Branch1][C][C][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][/-Ring1][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring2][Ring1][=N],CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1,1,GFBKORZTTCHDGY-UFWORHAWSA-N,941650.0,This molecule is a member of thioxanthenes.,CHEMBL1336727,,
[Cl-1].[N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1].[H+1],[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+],1,ZPEFMSTTZXJOTM-OULXEKPRSA-N,2723716.0,"This molecule is a hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine hydrochloride.",CHEMBL1255743,,230379.0
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1],Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,1,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][SH0][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][O][SH0][Branch1][C][C][=Branch1][C][=O][=O],C[S](=O)(=O)OCCCCO[S](C)(=O)=O,1,COVZYZSDYWQREU-UHFFFAOYSA-N,2478.0,"This molecule appears as white crystals or powder. (NTP, 1992)",CHEMBL820,,
[C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O,0,RDLPVSKMFDYCOR-UEKVPHQBSA-N,38103.0,"This molecule is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.",CHEMBL1604,,
[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,1,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,,
[O].[C][O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],O.COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC,1,QBYYXIDJOFZORM-UHFFFAOYSA-N,6917697.0,"cid is 6917697,compound_name is Cisapride Monohydrate,cid_paras is 6917697,Molecular_Weight is 484.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 483.1936270,Monoisotopic_Mass is 483.1936270,Topological_Polar_Surface_Area is 87,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 581,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",CHEMBL1200788,,
[N][C][=N][C][Branch1][C][Cl][=N][C][N][Branch1][Branch2][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2],Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3,1,PTOAARAWEBMLNO-KVQBGUIXSA-N,20279.0,"This molecule is a purine analogue and antineoplastic agent used primarily in the therapy of hairy cell leukemia. This molecule is typically given intravenously daily for 7 days, usually as a single course, and has not been associated with serum enzyme elevations during therapy or with instances of clinically apparent acute liver injury with jaundice.",CHEMBL1619,,
[Br-1].[C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4,0,GKEGFOKQMZHVOW-UHFFFAOYSA-M,19004.0,"This molecule is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It is functionally related to a benzilic acid and a 3-quinuclidinol.",CHEMBL1200950,,
[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,0,DNXHEGUUPJUMQT-CBZIJGRNSA-N,5870.0,"This molecule is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a phenolic steroid, a member of phenols and a 17-oxo steroid. It derives from a hydride of an estrane.",CHEMBL1405,,
[C][C][C][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][O][=O][C][Branch1][C][Cl][=C][Ring1][N][Cl],CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl,0,AVOLMBLBETYQHX-UHFFFAOYSA-N,3278.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL456,,
[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][C][Branch1][C][O][C][#C],C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C,0,BFPYWIDHMRZLRN-SLHNCBLASA-N,5991.0,This molecule is a fine white to creamy white powder. A synthetic steroid. Used in combination with progestogen as an oral contraceptive.,CHEMBL691,,
[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2,0,LSLYOANBFKQKPT-UHFFFAOYSA-N,3343.0,"This molecule is a member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a sympathomimetic agent, a beta-adrenergic agonist and a tocolytic agent. It is a secondary amino compound, a secondary alcohol and a member of resorcinols.",CHEMBL32800,,
[O][C][C@H1][O][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][O][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O],OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O,0,ODKNJVUHOIMIIZ-RRKCRQDMSA-N,5790.0,"Inhibits DNA synthesis. (NTP, 1992)",CHEMBL917,,
[C][C][O][N][=C][Branch2][Ring2][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl,0,UIOFUWFRIANQPC-JKIFEVAISA-N,21319.0,"This molecule is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).",CHEMBL222645,,
[F][C][=C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],FC1=CNC(=O)NC1=O,0,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,,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][#Branch2][N][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][Ring1][S][Cl],N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl,0,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,3440.0,"This molecule is an odorless white to slightly yellow crystalline powder. A diuretic drug. Almost tasteless. (NTP, 1992)",CHEMBL35,,
[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch1][#Branch2][C][O][C][Branch1][Ring1][C][O][C][O][C][=Ring1][N][N][Ring1][P],NC1=NC(=O)c2ncn(COC(CO)CO)c2N1,0,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,,
[Br-1].[C][N+1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3,0,VPNYRYCIDCJBOM-UHFFFAOYSA-M,11693.0,"This molecule is a quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and bromide ions in a 1:1 ratio. It is a quaternary ammonium salt and an organic bromide salt.",CHEMBL1201027,,225139.0
[O][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F,1,GPMXUUPHFNMNDH-UHFFFAOYSA-N,5567.0,This molecule is an aromatic ketone.,CHEMBL15023,,
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,1,XSCGXQMFQXDFCW-UHFFFAOYSA-N,5568.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.",CHEMBL570,,
[C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1,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,,
[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3,1,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][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2,1,XWVOEFLBOSSYGM-UHFFFAOYSA-N,12478.0,This molecule is a member of morpholines.,CHEMBL1697853,,
[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,1,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][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][Ring2][C][C][C][C][O][C][Branch1][C][N][=O],CCCCNC(=O)OCC(C)(CCC)COC(N)=O,1,PRBORDFJHHAISJ-UHFFFAOYSA-N,20266.0,This molecule is a carbamate ester.,CHEMBL2104816,,
[O][C][C][O][C][Branch1][=Branch2][C][Branch1][C][O][C][Ring1][=Branch1][O][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O,1,DRTQHJPVMGBUCF-UHFFFAOYSA-N,1177.0,This molecule is a pyrimidine nucleoside.,CHEMBL68846,,
[C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][O][=O],CCCC(CCC)C(O)=O,1,NIJJYAXOARWZEE-UHFFFAOYSA-N,3121.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL109,,
[C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2,1,OYPPVKRFBIWMSX-SXGWCWSVSA-N,5365247.0,This molecule is a member of styrenes.,CHEMBL37744,,
[C][C][Branch1][C][C][N][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,0,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][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C@H1][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][N][N][C][Branch1][C][C][=O],COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O,0,IAKHMKGGTNLKSZ-INIZCTEOSA-N,6167.0,"This molecule appears as odorless or nearly odorless pale yellow needles or powder that darkens on exposure to light. Used to treat gouty arthritis, pseudogout, sarcoidal arthritis and calcific tendinitis. (EPA, 1998)",CHEMBL107,,
[O][C][Branch2][Ring1][O][C][O][C][=C][C][=C][O][C][=Branch1][N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][Branch1][C][O][=O][C][O][C][=C][C][=C][C][O][C][=Branch1][O][=C][C][=Branch1][C][=O][C][Ring1][O][=Ring1][#Branch1][C][Branch1][C][O][=O],OC(COc1ccc2OC(=CC(=O)c2c1)C(O)=O)COc3cccc4OC(=CC(=O)c34)C(O)=O,0,FSINDHDHRQZTPH-UHFFFAOYSA-N,,,CHEMBL4088679,,
[N][C][C][O][N][C][Ring1][Branch1][=O],NC1CONC1=O,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,
[N][C][=Branch1][C][=O][N][O],NC(=O)NO,1,VSNHCAURESNICA-UHFFFAOYSA-N,3657.0,"This molecule appears as odorless or almost odorless white to off-white crystalline solid. Tasteless. (NTP, 1992)",CHEMBL467,,
[Br-1].[C][C][Branch1][C][C][N+1][Branch1][C][C][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],[Br-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,0,LHLMOSXCXGLMMN-UHFFFAOYSA-M,31098.0,"This molecule is the bromide salt form of ipratropium, a synthetic derivative of the alkaloid atropine with anticholinergic properties. Ipratropium antagonizes the actions of acetylcholine at parasympathetic, postganglionic, effector-cell junctions. When inhaled, ipratropium binds competitively to cholinergic receptors in the bronchial smooth muscle thereby blocking the bronchoconstrictor actions of the acetylcholine mediated vagal impulses. Inhibition of the vagal tone leads to dilation of the large central airways resulting in bronchodilation.",CHEMBL1237108,,
[N][C][Branch1][C][N][=N][\N][=C][\C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],NC(N)=N\N=C\c1c(Cl)cccc1Cl,0,WDZVGELJXXEGPV-YIXHJXPBSA-N,5702063.0,This molecule is a dichlorobenzene.,CHEMBL420,,491.0
[N][C][Branch1][C][N][=N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],NC(N)=NCCN1CCCCCCC1,0,ACGDKVXYNVEAGU-UHFFFAOYSA-N,3518.0,"This molecule is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It is functionally related to a guanidine. It derives from a hydride of an azocane.",CHEMBL765,,
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3,0,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,,
[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NNc1nncc2ccccc12,0,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,,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][N][SH0][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][N][Cl],N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl,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@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][Ring1][S],C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23,0,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754.0,"This molecule is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. This molecule is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the ""stress hormone"" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses. It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL389621,,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][N][SH0][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F],N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F,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][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)Cc1ccc(cc1)C(C)C(O)=O,0,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][O][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][Ring1][#Branch2][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3,0,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715.0,"Crystals. (NTP, 1992)",CHEMBL6,,
[C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch2][Ring2][C][N][Branch2][Ring1][=N][C][C][N][Ring1][N][C][=N][C][=Ring1][Branch1][C][N][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C@][Branch1][Ring1][C][O][Branch1][C][C][O][C][=O],c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,0,NHGAJMORWUZRDS-QGZVFWFLSA-N,,,CHEMBL145418,CN1Cc2c(-c3noc(C(C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,
[N][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1],NCCc1cn2c(n1)cccc2,0,CSIVCTHRYRVJCI-UHFFFAOYSA-N,10419511.0,"cid is 10419511,compound_name is 2-(514C)imidazolo[1,2-a]pyridin-2-ylethanamine,cid_paras is 10419511,Molecular_Weight is 163.20,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 163.09853935,Monoisotopic_Mass is 163.09853935,Topological_Polar_Surface_Area is 43.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 149,Isotope_Atom_Count is 1,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",,NCCc1cn2ccccc2n1,
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][Branch1][Ring2][N][Ring1][Branch1][=C][O],CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O,1,TVSOQPJYVFOMJD-UHFFFAOYSA-N,,,,C=C1Cc2c(CCN(CCC)CCC)ccc(O)c2N1,
[C][Branch2][Ring1][C][C][=C][Branch1][#Branch2][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][#Branch2][C][C][C][N][Branch2][Ring1][O][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][O][=N][C][=Ring1][O][C][=O][C][C][Ring2][Ring1][Branch1],c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,1,PMXMIIMHBWHSKN-LJQANCHMSA-N,9802545.0,"This molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one that is the (R)-enantiomer of paliperidone. It is an enantiomer of a (S)-paliperidone.",CHEMBL1621,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,
[C][C][=N][N][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][Ring2][Ring1][C],Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,1,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,,
[Cl][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O],ClCCNC(=O)N(CCCl)N=O,1,DLGOEMSEDOSKAD-UHFFFAOYSA-N,2578.0,"This molecule is an orange-yellow solid. (NTP, 1992)",CHEMBL513,,
[C][C][C][Branch1][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][C][O][C][C@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][O],CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4,0,VHVPQPYKVGDNFY-ZPGVKDDISA-N,55283.0,"This molecule is a orally administered, triazole antifungal agent used in the treatment of systemic and superficial fungal infections. This molecule therapy is associated with transient, mild-to-moderate serum elevations and can lead to clinically apparent acute drug induced liver injury.",CHEMBL64391,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,33117.0
[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O],NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0,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][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2,1,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,,
[O][C][=Branch1][C][=O][C][C][C][N][C][Ring1][Branch1][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3,0,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][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],C[C@H](N)[C@H](O)c1cccc(O)c1,0,WXFIGDLSSYIKKV-RCOVLWMOSA-N,5906.0,"This molecule is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.",CHEMBL1201319,,
[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],NNC(=O)c1ccncc1,0,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][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)NCC(O)c1ccc(O)c(O)c1,0,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,,
[O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O],OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O,0,OVSQVDMCBVZWGM-QSOFNFLRSA-N,5280804.0,"This molecule is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist, an antipruritic drug and a geroprotector. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).",CHEMBL250450,,
[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][C][O][C][C@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][O],CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,0,XMAYWYJOQHXEEK-OZXSUGGESA-N,456201.0,"This molecule is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2R,4S)-configuration. It is an enantiomer of a (2S,4R)-ketoconazole.",CHEMBL75,,2392.0
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O,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,,
[N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=O],N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O,0,WTDRDQBEARUVNC-LURJTMIESA-N,6047.0,"This molecule is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a This molecule(1-). It is an enantiomer of a D-dopa. It is a tautomer of a This molecule zwitterion.",CHEMBL1009,,
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],OCC(O)C(O)C(O)C(O)CO,0,FBPFZTCFMRRESA-UHFFFAOYSA-N,453.0,This molecule is a hexitol.,,OCC(O)C(O)C(O)C(O)CO,
[C][N][Branch1][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch2][Ring1][S][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][N][=O][O],CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O,0,SEPIRJBAIBYOSG-BKUYFWCQSA-N,,,,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C12,
[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][P][Cl],Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl,0,SBDNJUWAMKYJOX-UHFFFAOYSA-N,4037.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).",CHEMBL509,,
[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][S][C],Cc1cccc(Nc2ccccc2C(O)=O)c1C,0,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][N][=C][Branch1][=C][N][C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][#N],CN=C(NCCSCc1nc[nH]c1C)NC#N,0,AQIXAKUUQRKLND-UHFFFAOYSA-N,2756.0,"This molecule appears as white crystals with a slight sulfur-mercaptan odor. (NTP, 1992)",CHEMBL30,,
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=N][C][C][N][Ring1][Branch1],Clc1cccc(Cl)c1NC2=NCCN2,1,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,,
[O][C][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][C][=Branch1][C][=O][N][=C][N][C][Ring1][#Branch2][=Ring1][#Branch1],OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)N=CNc23,0,BXZVVICBKDXVGW-NKWVEPMBSA-N,135398739.0,"This molecule appears as fluffy white solid or powder. Condenses at 347 °F and darkens at approximately 572 °F. Odorless. (NTP, 1992)",CHEMBL1460,,
[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C],COCCc1ccc(OCC(O)CNC(C)C)cc1,1,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-1][=O],Cc1ncc(n1CCO)[N+]([O-])=O,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][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@H1][Branch1][=Branch2][C][C@][Ring2][Ring1][Ring1][Ring1][#C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C,0,VKHAHZOOUSRJNA-GCNJZUOMSA-N,55245.0,"This molecule is a potent synthetic steroidal antiprogesterone which is used as a single dose in combination with misoprostol, a prostaglandin analogue, to induce medical abortion. Mifepristone with misoprostol have not been associated with serum enzyme elevations or with clinically apparent liver injury.",CHEMBL1276308,,
[C][C@@H1][C@][Branch2][Ring2][Branch1][C][=Branch2][Ring1][S][=C][C][Branch2][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][#Branch2][N][Branch1][C][C][C][O][=O][O][Branch2][Ring1][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch2][C@H1][Ring2][Ring1][#Branch2][N][Branch1][C][C][C][O][=O][O],C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,1,DYKFCLLONBREIL-KVUCHLLUSA-N,,,CHEMBL1434,,
[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],Clc1ccc(cc1)C(=O)NCCN2CCOCC2,1,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,,
[Br-1].[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],[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,0,XLBIBBZXLMYSFF-UHFFFAOYSA-M,9279.0,This molecule appears as white crystals or white powder. Melting point 159-161 °C. Used therapeutically as an anticholinergic.,CHEMBL1240,,83732.0
[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],NC(=O)c1cnccn1,1,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,,
[Br-1].[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1],[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1,1,VNYBTNPBYXSMOO-UHFFFAOYSA-M,7550.0,This molecule is a pyridinium salt.,CHEMBL812,,18109.0
[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,1,WKSAUQYGYAYLPV-UHFFFAOYSA-N,4993.0,This molecule is an odorless white crystalline powder. Tasteless. An antimalarial drug.,CHEMBL36,,
[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,0,LOUPRKONTZGTKE-FOEVPDMQSA-N,441073.0,"This molecule is a natural product found in Cinchona calisaya, Cinchona officinalis, and other organisms with data available.",CHEMBL15088,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,
[N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][Branch1][C][O][=O],NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O,0,SGDBTWWWUNNDEQ-UHFFFAOYSA-N,4053.0,"Tiny needles (from methanol). (NTP, 1992)",CHEMBL429405,,1024.0
[Br-1].[C][N+1][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3,0,JRRNZNSGDSFFIR-UHFFFAOYSA-M,6461.0,This molecule is a diarylmethane.,CHEMBL1724,,195376.0
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,YECBIJXISLIIDS-UHFFFAOYSA-N,4992.0,"This molecule is a viscous brown liquid. (NTP, 1992)",CHEMBL511,,
[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35,0,HOKDBMAJZXIPGC-UHFFFAOYSA-N,4066.0,This molecule is a member of phenothiazines.,CHEMBL73451,,
[C][O][C][=C][C][=C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][O][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][#C][C@@H1][Ring1][=N][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1,0,IMSSROKUHAOUJS-MJCUULBUSA-N,6291.0,"This molecule is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It is functionally related to a 17beta-estradiol.",CHEMBL1201151,,
[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][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],CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13,0,GZHFODJQISUKAY-UHFFFAOYSA-N,4097.0,This molecule is a member of xanthenes.,CHEMBL1201264,,
[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][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],CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O,0,FBOZXECLQNJBKD-ZDUSSCGKSA-N,126941.0,"This molecule is an odorless yellow to orange-brown crystalline powder. (NTP, 1992) It is a chemotherapy drug that interferes with DNA and RNA synthesis.",CHEMBL34259,,
[C][N][C][Branch1][Ring1][C][Cl][N][C][=C][C][Branch1][C][Cl][=C][Branch1][N][C][=C][Ring1][#Branch1][SH0][Ring1][=N][=Branch1][C][=O][=O][SH0][Branch1][C][N][=Branch1][C][=O][=O],CN1C(CCl)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0,CESYKOGBSMNBPD-UHFFFAOYSA-N,4121.0,This molecule is a benzothiadiazine.,CHEMBL1577,,
[C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=O],C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O,0,CJCSPKMFHVPWAR-JTQLQIEISA-N,38853.0,"This molecule appears as colorless or almost colorless crystals or white to yellowish-white fine powder. Almost tasteless. In the sesquihydrate form. pH (saturated aqueous solution) about 5.0. (NTP, 1992)",CHEMBL459,,
[Cl-1].[Cl-1].[Cl-1].[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C].[H+1].[H+1].[H+1],[Cl-].[Cl-].[Cl-].COc1cccnc1CCCCNC2=NC=C(Cc3ccc(C)nc3)C(=O)N2.[H+].[H+].[H+],0,NFXGPXPZKQLGKZ-UHFFFAOYSA-N,,,,COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1.[Cl-].[Cl-].[Cl-].[H+].[H+].[H+],
[C][C][Branch1][C][C][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][=C][Ring1][#Branch1],CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34,1,SEWXZWMBVGJJPG-UHFFFAOYSA-N,,,CHEMBL307202,,41099.0
[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][S][C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][N][N][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][N],Cc1ccc(CC2=CN=C(NCCSCc3oc(cc3)C(C)(C)N)NC2=O)cn1,0,CZTPLYMKHNEVHO-UHFFFAOYSA-N,,,,Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1,
[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][S][Ring1][=Branch1],CN1CCN2C(C1)c3ccccc3Cc4ccccc24,1,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][=N][C][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,1,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][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4,0,NCDNCNXCDXHOMX-XGKFQTDJSA-N,392622.0,"This molecule is an antiretroviral protease inhibitor that is widely used in combination with other protease inhibitors 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, rarely, can lead to clinically apparent acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with ritonavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL163,,
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@@H1][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][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4,0,QWAXKHKRTORLEM-UGJKXSETSA-N,441243.0,"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, rarely, can lead to clinically apparent acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with saquinavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL114,,
[F][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],FCOC(C(F)(F)F)C(F)(F)F,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,,
[Na+1].[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][Branch1][C][O-1][=O][=C][Ring1][#C][I],[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I,0,ZEYOIOAKZLALAP-UHFFFAOYSA-M,23672589.0,"This molecule is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion.",CHEMBL1200581,,
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1,1,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][N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=O],CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,1,XNKLLVCARDGLGL-JGVFFNPUSA-N,18283.0,"This molecule appears as white crystalline solid or powder. Odorless. (NTP, 1992)",CHEMBL991,,
[C][N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][=C][O][C@@H1][Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][=C][Branch1][C][N][N],CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N,0,UCSJYZPVAKXKNQ-HZYVHMACSA-N,19649.0,"This molecule is a broad spectrum aminoglycoside antibiotic typically used for treatment of active tuberculosis, always in combination with other antituberculosis agents. This molecule is usually used in combination with agents that are known to be hepatotoxic and the role of streptomycin in liver injury has been difficult to assess, but most information suggests that streptomycin is not hepatotoxic.",CHEMBL372795,,
[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1],Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2,1,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][=N][O][C][Branch2][Ring1][Ring2][N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C],Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C,1,NHUHCSRWZMLRLA-UHFFFAOYSA-N,5344.0,"This molecule is an odorless white to yellowish crystalline powder. Slightly bitter taste. Acid to litmus. (NTP, 1992)",CHEMBL453,,
[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][S][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14,0,VHRSUDSXCMQTMA-PJHHCJLFSA-N,6741.0,"This molecule is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.",CHEMBL650,,
[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1,0,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@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O,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][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O,0,SEGSDVUVOWIWFX-UHFFFAOYSA-N,,,,CCOC(=O)C(c1c(O)oc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O,
[O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],OCc1cccnc1,0,MVQVNTPHUGQQHK-UHFFFAOYSA-N,7510.0,"This molecule is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol., This molecule is a natural product found in Nicotiana tabacum and Crocus sativus with data available.",CHEMBL1235535,,
[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][C][Branch1][C][O][C][#C],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,0,VIKNJXKGJWUCNN-XGXHKTLJSA-N,6230.0,"This molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.",CHEMBL1162,,
[N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],NCC(O)c1cccc(O)c1,0,LRCXRAABFLIVAI-UHFFFAOYSA-N,4538.0,This molecule is a member of phenols.,CHEMBL358040,,
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2,0,PTGXAUBQBSGPKF-UHFFFAOYSA-N,4567.0,This molecule is an alkylbenzene.,CHEMBL114655,,
[C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][O][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C,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,,
[O][C][=Branch1][C][=O][C][C][C][O][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Branch1][Ring2][N][=Ring1][O][C][C][=C][C][=C][C][=Ring1][=Branch1],OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3,0,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][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][S][Ring1][=Branch1],CN1CCN2C(C1)c3ccccc3Cc4cccnc24,1,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][=N][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=Ring1][#C],Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12,1,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][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F],C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F,1,QZYYPQAYSFBKPW-UHFFFAOYSA-N,,,CHEMBL506999,,
[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C@@H1][C@H1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][N][C][Ring1][N],c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,1,DQUCRGAOGUQHJQ-UONOGXRCSA-N,,,,Clc1ccc2c(c1)C1CNCC1c1ccccc1O2,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][Branch2][Ring1][Branch2][C@@H1][Branch1][#C][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][=C][C][C][N][C][C][Ring1][=C][O],c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O,1,BKXBVNZUQILPOP-QAPCUYQASA-N,,,,Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21,
[C][=C][C][=C][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][C][=C][N][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][=C][C][=C][Ring1][Branch2],c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2,1,AYDSLXXUAYWCBG-HNNXBMFYSA-N,15524033.0,"cid is 15524033,compound_name is (1R)-1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine,cid_paras is 15524033,Molecular_Weight is 264.32,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 264.126263138,Monoisotopic_Mass is 264.126263138,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 333,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL2078642,C=CCC(N)c1ccccc1-c1noc2ccccc12,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][Branch2][Ring1][O][C@@H1][Branch1][#C][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][=C][C][C][N@][Branch1][Branch1][C][C][Ring1][=C][C][O],c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O,1,RPMDQAYGQBREBS-APWZRJJASA-N,,,CHEMBL3989420,Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)CC21,
[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C@@H1][C@H1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][N][Branch1][Ring2][C][Ring1][N][C],c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,1,VSWBSWWIRNCQIJ-LSDHHAIUSA-N,,,CHEMBL3187365,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,
[C][N][C][Branch2][Ring1][Branch1][/N][C][C][S][C][C][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][=Ring1][=Branch2][=C][\N+1][Branch1][C][O-1][=O],CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O,0,VMXUWOKSQNHOCA-UKTHLTGXSA-N,3001055.0,"This molecule is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.",CHEMBL1790041,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,
[C][C][O][N][=C][Branch2][Ring1][Ring2][N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Ring1][S],Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1,1,JLKIGFTWXXRPMT-UHFFFAOYSA-N,5329.0,"Crystals or white powder. (NTP, 1992)",CHEMBL443,,
[C][C][/C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N],CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3,1,NKANXQFJJICGDU-QPLCGJKRSA-N,2733526.0,"This molecule is a nonsteroidal antiestrogen that is widely used in the treatment and prevention of breast cancer. Long term tamoxifen therapy has been associated with development of fatty liver, steatohepatitis, cirrhosis, and rare instances of clinically apparent acute liver injury.",CHEMBL83,,
[Na+1].[Na+1].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][O-1][=O][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][Branch1][C][O-1][=O],[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C([O-])=O)c3cscc3)C(=O)N2[C@H]1C([O-])=O,1,ZBBCUBMBMZNEME-QBGWIPKPSA-L,470375.0,This molecule is an organic sodium salt. It contains a ticarcillin(2-).,CHEMBL1200855,,
[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring2][Ring1][C][Ring1][#C][C][Ring2][Ring1][=Branch1][=O],CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O,1,UCFGDBYHRUNTLO-QHCPKHFHSA-N,60700.0,This molecule is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent.,CHEMBL84,,
[N][C][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=C][Ring1][#Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2,1,WREGKURFCTUGRC-POYBYMJQSA-N,24066.0,"This molecule is a white crystalline powder. Odorless. (NTP, 1992)",CHEMBL853,,
[N][SH0][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],N[S](=O)(=O)Cc1noc2ccccc12,1,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][C@H1][O][C@@H1][Branch2][#Branch1][O][O][C@@H1][C][C@@H1][O][C@][Branch1][C][O][Branch2][Branch1][P][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][\C][=C][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C][=C][\-Ring2][Ring2][#C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][P][C][Branch1][C][O][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Ring2][Branch1][#C][O],C[C@H]1O[C@@H](O[C@@H]\2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C/C=C\C=C/C=C\C=C/C=C\C=C2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,0,APKFDSVGJQXUKY-ZNVUZQDLSA-N,91827561.0,"This molecule is a natural product found in Streptomyces viridiflavus, Streptomyces hygroscopicus, and other organisms with data available.",CHEMBL4785395,,
[Ca+2].[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=N][N][C][C][Branch2][Ring1][P][C][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-1][=O][C][Branch1][C][O-1][=O][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P],[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1,1,KVUAALJSMIVURS-ZEDZUCNESA-L,135403647.0,This molecule is a tetrahydrofolic acid.,CHEMBL1201138,,
[O].[O].[C][N][Branch1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][=N][=O],O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,0,QRTMTZAUGTXZOA-ZGYDFYMOSA-N,,,,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.O.O,
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,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][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O,0,JGSARLDLIJGVTE-MBNYWOFBSA-N,5904.0,"This molecule is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).",CHEMBL29,,
[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CCOc1ccc(NC(C)=O)cc1,0,CPJSUEIXXCENMM-UHFFFAOYSA-N,4754.0,This molecule is an odorless fine white crystalline solid with a lightly bitter taste. Used as an analgesic medicine.,CHEMBL16073,,
[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],Nc1ccc(N=Nc2ccccc2)c(N)n1,0,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][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCC(c1ccccc1)c2ccccn2,0,IJHNSHDBIRRJRN-UHFFFAOYSA-N,4761.0,This molecule is a tertiary amino compound and a member of pyridines.,CHEMBL1193,,
[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,0,KJFMBFZCATUALV-UHFFFAOYSA-N,4764.0,"This molecule appears as white or yellowish-white to pale orange fine crystalline powder. Odorless. Aqueous solution is acidic. Colorless to pH 8.5; pink to deep-red above pH 9. Colorless in presence of large amounts of alkali. Tasteless. (NTP, 1992)",CHEMBL63857,,
[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(COc1ccccc1)N(CCCl)Cc2ccccc2,0,QZVCTJOXCFMACW-UHFFFAOYSA-N,4768.0,This molecule is an aromatic amine.,CHEMBL753,,
[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,0,VYMDGNCVAMGZFE-UHFFFAOYSA-N,4781.0,"This molecule appears as odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. (NTP, 1992)",CHEMBL101,,
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2],CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0,VQDBNKDJNJQRDG-UHFFFAOYSA-N,4845.0,This molecule is a member of pyridines.,CHEMBL1094966,,
[C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=N],CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,1,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][N][C][C][C@][Branch1][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][S],CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)Nc4ccccc4)cc23,1,PBHFNBQPZCRWQP-QUCCMNQESA-N,192706.0,"This molecule is under development by Axonyx, a US biopharmaceutical company that focuses on treatments for dementia. This molecule is a next generation acetylcholinesterase (AChE) inhibitor indicated for the treatment of AD. Unlike currently marketed AChE inhibitors, it has a dual mechanism of action that also includes anti-amyloid activity, which may confer disease-modifying effects in patients with AD. If this is substantiated in an ongoing clinical trial then phenserine may open the door to an entirely new type of treatment for AD. Axonyx announced on 20 September 2005 that phenserine was ineffective in two curtailed phase 3 trials.",CHEMBL74926,,
[C][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][O],Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,0,OGEAASSLWZDQBM-UHFFFAOYSA-N,55482.0,This molecule is a pyrimidone.,CHEMBL70598,,
[C][C@@H1][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][O][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][#C][C@H1][Ring2][Ring1][=Branch1][Ring1][=N],C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13,1,WZDGZWOAQTVYBX-XOINTXKNSA-N,444008.0,"This molecule is a synthetic estrogen used for treatment of symptoms of menopause and prevention of osteoporosis. This molecule has been associated with rare instances of acute, clinically apparent liver injury.",CHEMBL2103774,,
[C][C][Branch1][C][C][Branch2][Branch1][Branch1][O][/N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O-1][=O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Branch1][C][O][=O],CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O,1,ORFOPKXBNMVMKC-DWVKKRMSSA-N,5481173.0,"This molecule is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-).",CHEMBL44354,,
[N][C][=C][Branch1][C][F][C][=N][C][=Branch1][C][=O][N][Ring1][Branch2],NC1=C(F)C=NC(=O)N1,1,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,,
[N][C][Branch1][C][N][=N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],NC(N)=NCC1COC2(CCCCC2)O1,0,HPBNRIOWIXYZFK-UHFFFAOYSA-N,38521.0,"This molecule is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).",CHEMBL1037,,
[Cl][C][C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],ClCCN(N=O)C(=O)NC1CCCCC1,1,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,,
[Na+1].[O-1][SH0][=Branch1][C][=O][=Branch1][C][=O][C][C][S],[Na+].[O-][S](=O)(=O)CCS,0,XOGTZOOQQBDUSI-UHFFFAOYSA-M,23662354.0,This molecule is an organosulfonic acid.,CHEMBL975,,32629.0
[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0,ZSJLQEPLLKMAKR-GKHCUFPYSA-N,29327.0,"This molecule is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.",CHEMBL163484,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,
[C][O][C][=C][C][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C@H1][C@@H1][C@H1][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C@H1][Branch2][Ring1][=N][O][C][O][C][C][O][C][Branch1][=N][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring2][Ring1][Ring1][=Branch2],COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(OC5C(O)C4O)c6sccc6)c7cc8OCOc8cc27,1,NRUKOCRGYNPUPR-CRZAWEBOSA-N,,,CHEMBL1571037,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,
[S][=PH0][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],S=[P](N1CC1)(N2CC2)N3CC3,1,FOCVUCIESVLUNU-UHFFFAOYSA-N,5453.0,"This molecule is an odorless white crystalline solid. (NTP, 1992)",CHEMBL671,,
[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][O][=Branch1][O][C][=C][C][=C][C][Branch2][#Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][Ring2][#Branch2][=O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring2][=Branch1][=O][C][Branch1][C][O][=O][=C][Ring2][Branch1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][#Branch1][Branch2],CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2,0,MYPYJXKWCTUITO-UTHKAUQRSA-N,,,,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(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,
[C][N][C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][Ring1][#Branch1][SH0][Ring2][Ring1][C][=Branch1][C][=O][=O][SH0][Branch1][C][N][=Branch1][C][=O][=O],CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0,CYLWJCABXYDINA-UHFFFAOYSA-N,4870.0,"Crystals or white powder. (NTP, 1992)",CHEMBL1587,,
[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,0,OIGNJSKKLXVSLS-VWUMJDOOSA-N,5755.0,"This molecule is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a C21-steroid. It is functionally related to a Delta(1)-progesterone.",CHEMBL131,,
[C][C@][C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,0,XOFYZVNMUHMLCC-ZPOLXVRWSA-N,5865.0,"This molecule is an odorless white crystalline powder. (NTP, 1992)",CHEMBL635,,
[C][C][C][N][Branch1][Ring2][C][C][C][SH0][=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)c1ccc(cc1)C(O)=O,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][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,RJKFOVLPORLFTN-LEKSSAKUSA-N,5994.0,This molecule is a white powder. Melting point 121 °C. Stable in air. Insoluble in water. A female sex hormone. Low toxicity.,CHEMBL103,,
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)NCC(O)COc1cccc2ccccc12,0,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][O][C][Branch2][Branch1][Ring1][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][O][C@@H1][Ring1][O][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][=C][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Ring2][O],CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O,0,MYEJFUXQJGHEQK-OWBILYANSA-N,,,CHEMBL1977418,,
[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C@@H1][Ring1][=Branch1][C][O][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][S],COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1,0,RXWNCPJZOCPEPQ-WABMVTPESA-N,11953804.0,"cid is 11953804,compound_name is (2S)-2-amino-N-[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide,cid_paras is 11953804,Molecular_Weight is 471.5,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 471.22301705,Monoisotopic_Mass is 471.22301705,Topological_Polar_Surface_Area is 161,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 680,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,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",CHEMBL320467,COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,
[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0,IWUCXVSUMQZMFG-AFCXAGJDSA-N,37542.0,"This molecule is a white powder. Exists in two polymorphic forms. (NTP, 1992)",CHEMBL1643,,
[C][N][=C][Branch2][Ring1][Branch1][N][C][C][S][C][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][N][C][#N],CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N,1,YDDXVAXDYKBWDX-UHFFFAOYSA-N,50287.0,This molecule is a member of thiazoles.,CHEMBL269646,,3937.0
[O][C][=Branch1][C][=O][\C][=C][/C][Branch1][C][O][=O].[O][C][=Branch1][C][=O][\C][=C][/C][Branch1][C][O][=O].[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring2],OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.C1CCN(CC1)Cc2cccc(OCCCNc3sc4ccccc4n3)c2,1,IECBEVAUEBZJCF-SPIKMXEPSA-N,11957725.0,"cid is 11957725,compound_name is Zolantidine dimaleate,cid_paras is 11957725,Molecular_Weight is 613.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 12,Exact_Mass is 613.20940088,Monoisotopic_Mass is 613.20940088,Topological_Polar_Surface_Area is 215,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 551,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",CHEMBL1529009,,293989.0
[O][C][C][=N][C][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,1,QHSMEGADRFZVNE-UHFFFAOYSA-N,107917.0,"This molecule is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It is functionally related to a midazolam.",CHEMBL1188,,71827.0
[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(Cl)(Cl)Cl,1,UOCLXMDMGBRAIB-UHFFFAOYSA-N,6278.0,"This molecule is a synthetic chemical that does not occur naturally in the environment. It also is known as methylchloroform, methyltrichloromethane, trichloromethylmethane, and trichloromethane. Its registered trade names are chloroethene NU® and Aerothene TT®.A, causing a conformational change and increasing inhibitory effects of GABA. Other neurotransmitters are not influenced.",CHEMBL277062,,
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][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][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O],CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1,1,MOYGZHXDRJNJEP-UHFFFAOYSA-N,6729.0,"This molecule is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).",CHEMBL1201271,,
[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],CN(C)CCc1c[nH]c2ccc(O)cc12,1,VTTONGPRPXSUTJ-UHFFFAOYSA-N,10257.0,"This molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It is functionally related to a N,N-dimethyltryptamine.",CHEMBL416526,,
[C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1,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,,
[O][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCOC(=O)NCc1ccccc1,1,YFLRYAVDPKONNX-UHFFFAOYSA-N,20787.0,This molecule is a member of benzenes.,CHEMBL2103933,,
[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],CCC(C)C1(CC)C(=O)NC(=O)NC1=O,1,ZRIHAIZYIMGOAB-UHFFFAOYSA-N,2479.0,This molecule is a member of barbiturates.,CHEMBL449,,
[C][N][C][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2],Cn1cnc2N(C)C(=O)N(C)C(=O)c12,1,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][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][P][C][C][=C][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][C],CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1,1,QHMBSVQNZZTUGM-ZENAZSQFSA-N,,,,C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,
[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CCC(C)C(CC)C(=O)NC(N)=O,1,HLSLSXBFTXUKCY-UHFFFAOYSA-N,231285.0,"This molecule is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.",CHEMBL392861,,
[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],NC(=O)N1c2ccccc2C=Cc3ccccc13,1,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][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][C][C][C][N][C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CSc1ccc2Sc3ccccc3N(CCC4CCCNC4)c2c1,1,SXOYTTUKVFYFPB-UHFFFAOYSA-N,,,,CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,
[C][N][Branch2][Ring1][O][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O],C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O,1,YKJJCYZZWWSBEW-UHFFFAOYSA-N,,,CHEMBL494059,,
[C][N][C][=N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][N][=Ring1][=Branch2],Cn1cnc2NC(=O)N(C)C(=O)c12,1,QUNWUDVFRNGTCO-UHFFFAOYSA-N,4687.0,"This molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.",CHEMBL1158,,66975.0
[C][C][C][C][C],CCCCC,1,OFBQJSOFQDEBGM-UHFFFAOYSA-N,8003.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 57 °F. Boiling point 97 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane., This molecule is a natural product found in Calendula officinalis and Allium ampeloprasum with data available., This molecule is found in alcoholic beverages. This molecule is present in hop oil.This molecule is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. This molecule is one of the primary blowing agents used in the production of polystyrene foam. This molecule has been shown to exhibit radical scavenger function (A7839). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL16102,,
[C][C][C][O],CCCO,1,BDERNNFJNOPAEC-UHFFFAOYSA-N,1031.0,"This molecule appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products., This molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a short-chain primary fatty alcohol and a member of propan-1-ols., This molecule is used as a solvent and chemical intermediate., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL14687,,
[C][C][Branch1][C][C][=O],CC(C)=O,1,CSCPPACGZOOCGX-UHFFFAOYSA-N,180.0,"This molecule is a manufactured chemical that is also found naturally in the environment. It is a colorless liquid with a distinct smell and taste. It evaporates easily, is flammable, and dissolves in water. It is also called dimethyl ketone, 2-propanone, and beta-ketopropane. This molecule is used to make plastic, fibers, drugs, and other chemicals. It is also used to dissolve other substances. It occurs naturally in plants, trees, volcanic gases, forest fires, and as a product of the breakdown of body fat. It is present in vehicle exhaust, tobacco smoke, and landfill sites. Industrial processes contribute more acetone to the environment than natural processes., This molecule appears as a clear colorless liquid with a sweetish odor. Flash point 0 °F. Less dense than water. Vapors are heavier than air. Used as a solvent in paint and nail polish removers., This molecule is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones., This molecule is a colorless, volatile, flammable organic solvent. This molecule occurs naturally in plants, trees, forest fires, vehicle exhaust and as a breakdown product of animal fat metabolism. This agent may be normally present in very small quantities in urine and blood; larger amounts may be found in the urine and blood of diabetics. This molecule is toxic in high doses. (NCI04), This molecule is a natural product found in Origanum sipyleum, Cinnamomum sieboldii, and other organisms with data available., This molecule is one of the ketone bodies produced during ketoacidosis. This molecule is not regarded as a waste product of metabolism. However, its physiological role in biochemical machinery is not clear. A model for the role of acetone metabolism is presented that orders the events occurring in acetonemia in sequence: in diabetic ketosis or starvation, ketone body production (b-hydroxy-butyrate, acetoacetate) provides fuel for vital organs (heart, brain .) raising the chance of survival of the metabolic catastrophe. However, when ketone body production exceeds the degrading capacity, the accumulating acetoacetic acid presents a new challenge to the pH regulatory system. This molecule production and its further degradation to C3 fragments fulfill two purposes: the maintenance of pH buffering capacity and provision of fuel for peripheral tissues. Since ketosis develops under serious metabolic circumstances, all the mechanisms that balance or moderate the effects of ketosis enhance the chance for survival. From this point of view, the theory that transportable C3 fragments can serve as additional nutrients is a novel view of acetone metabolism which introduces a new approach to the study of acetone degradation, especially in understanding its physiological function and the interrelationship between liver and peripheral tissues. (A7724). This molecule is typically derived from acetoacetate through the action of microbial acetoacetate decarboxylases found in gut microflora. In chemistry, acetone is the simplest representative of the ketones. This molecule is a colorless, mobile, flammable liquid readily soluble in water, ethanol, ether, etc., and itself serves as an important solvent. This molecule is an irritant and inhalation may lead to hepatotoxic effects (causing liver damage).",CHEMBL14253,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][N][N][C@H1][Branch1][S][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,1,NAILEPLTGOUWNK-INIZCTEOSA-N,15645964.0,"cid is 15645964,compound_name is 4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid ethyl ester,cid_paras is 15645964,Molecular_Weight is 428.3,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 427.1429471,Monoisotopic_Mass is 427.1429471,Topological_Polar_Surface_Area is 53.1,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 545,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",CHEMBL303384,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][P][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring2][Ring1][O][Cl][Cl],c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl,1,ZRGBDBQNZKZFDL-KRWDZBQOSA-N,15645965.0,"cid is 15645965,compound_name is 4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid propyl ester,cid_paras is 15645965,Molecular_Weight is 442.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 441.1585972,Monoisotopic_Mass is 441.1585972,Topological_Polar_Surface_Area is 53.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 559,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",CHEMBL68681,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][=N][N][C@@H1][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][Ring1][#Branch1][C][N@@][C][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][O][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,1,FGHHKXQJPIQMCC-RDTXWAMCSA-N,,,CHEMBL302120,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][C][N@@][C][C@H1][Branch1][C][O][C][C][Ring1][=Branch1],c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,0,ZFWNCCCNZIYJAQ-JKSUJKDBSA-N,,,CHEMBL302125,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=N],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,0,OPDMINTXIOYZMU-ZWKOTPCHSA-N,,,CHEMBL71231,,
[C][=Branch1][N][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O],c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,0,RVMJEGUPDTVYDF-ZWKOTPCHSA-N,,,CHEMBL304096,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch2][F][F],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,0,WLZKXQIQNDDGFA-ZWKOTPCHSA-N,,,CHEMBL70543,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O][=C][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch2][O][C],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,0,HVIIWHNRMPBXJH-ZWKOTPCHSA-N,,,CHEMBL71421,,
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,0,PEQOZYFAQULPER-ROUUACIJSA-N,,,CHEMBL72048,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][O],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1,0,KPROYTOCROSGBH-ZWKOTPCHSA-N,,,CHEMBL303904,,
[C][C][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1,1,XZSMZRXAEFNJCU-UHFFFAOYSA-N,18104.0,"This molecule is an antipsychotic drug, used in hospitalized patients in the management of chronic schizophrenic psychoses.",CHEMBL1201328,,
[C][C][C][C][N][C][=C][Branch1][S][C][=N][C][N][Branch1][Ring1][C][C][N][=C][C][Ring1][O][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][C],CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC,1,IQNQAOGGWGCROX-UHFFFAOYSA-N,,,CHEMBL8184,,1166.0
[N][N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],NN1C=Nc2cc3ccccc3cc2C1=O,1,CZXUQBVMAUWSBX-UHFFFAOYSA-N,,,CHEMBL1411934,,
[O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],OC(O)C(Cl)(Cl)Cl,1,RNFNDJAIBTYOQL-UHFFFAOYSA-N,2707.0,"Transparent colorless crystals or white crystalline solid. Aromatic penetrating slightly acrid odor and a slightly bitter caustic taste. Alcoholic solution (1 in 20) does not at once redden moistened blue litmus paper. (NTP, 1992)",CHEMBL455917,,
[C][N][=C][C][N][Branch1][C][O][C][=Branch1][#C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN=C1CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3,1,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][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1],CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,1,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][N][Branch1][C][C][C][C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][/-Ring1][#C][Ring1][#Branch1],CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13,1,WSPOMRSOLSGNFJ-AUWJEWJLSA-N,667467.0,This molecule is a chlorprothixene in which the double bond adopts a (Z)-configuration. It is an enantiomer of an (E)-chlorprothixene.,CHEMBL908,,
[Cl][C][=C][C][=C][O][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][Ring1][#Branch2],Clc1ccc2OC(=O)Nc2c1,1,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,,
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,1,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][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,1,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][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O],CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O,1,ZIGMMUKDYCABPW-UHFFFAOYSA-N,127382.0,"This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.",CHEMBL269366,,379.0
[C][C][Branch2][Ring1][=Branch2][N][C][=C][Ring1][Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=O],C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O,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][Branch2][Ring1][#Branch2][N][C][=C][Ring1][Branch1][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=O],C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O,1,PVIICBUWKXYFAA-UHFFFAOYSA-N,,,CHEMBL587,,6400.0
[O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],OC(=O)CNC(=O)c1ccccc1O,1,ONJSZLXSECQROL-UHFFFAOYSA-N,10253.0,This molecule is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has a role as a uremic toxin and a human xenobiotic metabolite. It is a N-acylglycine and a secondary carboxamide. It is functionally related to a glycine. It is a conjugate acid of a salicylurate.,CHEMBL586,,6279.0
[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][SH0][Branch1][C][C][=Branch1][C][=O][=O],CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O,1,FLGCRGJDQJIJAW-UHFFFAOYSA-N,31765.0,This molecule is a member of phenothiazines.,CHEMBL2107268,,
[F][C][Branch1][C][Br][C][Branch1][C][F][Branch1][C][F][F],FC(Br)C(F)(F)F,1,RZXZIZDRFQFCTA-UHFFFAOYSA-N,31300.0,This molecule is an organofluorine compound.,CHEMBL143941,,
[C][N][C][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][N][=Ring1][=Branch2],Cn1cnc2N(C)C(=O)NC(=O)c12,1,YAPQBXQYLJRXSA-UHFFFAOYSA-N,5429.0,"This molecule is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)",CHEMBL1114,,
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O],CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0,IUJDSEJGGMCXSG-UHFFFAOYSA-N,3000715.0,"This molecule is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It is functionally related to a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).",CHEMBL441,,
[C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1,1,YXFVVABEGXRONW-UHFFFAOYSA-N,1140.0,"This molecule is a clear, colorless liquid with a distinctive smell. This molecule occurs naturally in crude oil and in the tolu tree. It is also produced in the process of making gasoline and other fuels from crude oil and making coke from coal. This molecule is used in making paints, paint thinners, fingernail polish, lacquers, adhesives, and rubber and in some printing and leather tanning processes., This molecule appears as a clear colorless liquid with a characteristic aromatic odor. Flash point 40 °F. Less dense than water (7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. May be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive fuels, as a solvent, and to make other chemicals., This molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes., This molecule is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats., This molecule is added to gasoline, used to produce benzene, and used as a solvent. Exposure to toluene may occur from breathing ambient or indoor air affected by such sources. The central nervous system (CNS) is the primary target organ for toluene toxicity in both humans and animals for acute (short-term) and chronic (long-term) exposures. CNS dysfunction and narcosis have been frequently observed in humans acutely exposed to elevated airborne levels of toluene; symptoms include fatigue, sleepiness, headaches, and nausea. CNS depression has been reported to occur in chronic abusers exposed to high levels of toluene. Chronic inhalation exposure of humans to toluene also causes irritation of the upper respiratory tract and eyes, sore throat, dizziness, and headache. Human studies have reported developmental effects, such as CNS dysfunction, attention deficits, and minor craniofacial and limb anomalies, in the children of pregnant women exposed to high levels of toluene or mixed solvents by inhalation. EPA has concluded that that there is inadequate information to assess the carcinogenic potential of toluene., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to one methyl group. This molecule is used a solvent or as a chemical intermediate in various industrial applications. Rapid inhalation of high concentrations of toluene can cause severe neurological complications., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is found in allspice. This molecule is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).This molecule, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia). This molecule has been shown to exhibit beta-oxidant, depressant, hepatoprotective, anesthetic and neurotransmitter functions (A7693, A7694, A7695, A7696, A7697).",CHEMBL9113,,
[C][C][=N][N][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,1,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,,
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,0,ORHHLDSDCYBOHB-ROUUACIJSA-N,,,CHEMBL71237,,
[C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][=O],c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,0,DOKIXXRTJKWZED-ZWKOTPCHSA-N,,,CHEMBL71005,,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][=O][=C][C][=C][Branch1][=Branch1][S@][=Branch1][C][=O][C][C][=C][Ring2][Ring1][N],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,0,ARTQJVJUAAGJGI-PCXSUYPWSA-N,,,,CC(=O)N1CCN(C(=O)Cc2ccc(S(C)=O)cc2)C(CN2CCC(O)C2)C1,
[C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N@][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][=O][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring2][Ring1][=N],c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1,0,QSANFOKTOUEHDW-ROUUACIJSA-N,,,CHEMBL307100,,
[C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,1,IQEQNVRDAVMDJB-QGZVFWFLSA-N,14804466.0,"cid is 14804466,compound_name is 2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide,cid_paras is 14804466,Molecular_Weight is 357.3,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 356.1422188,Monoisotopic_Mass is 356.1422188,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 385,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL56653,,28856.0
[C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C],c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C,1,AEJOEPSMZCEYJN-FQEVSTJZSA-N,14804469.0,"cid is 14804469,compound_name is 2-(3,4-Dichloro-phenyl)-N-methyl-N-((R)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide,cid_paras is 14804469,Molecular_Weight is 391.3,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 390.1265688,Monoisotopic_Mass is 390.1265688,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 449,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL106345,,63033.0
[C][N][C][=Branch1][S][=C][Branch1][C][\O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],CN1C(=C(\O)Nc2cc(C)on2)/C(=O)c3ccccc3[S]1(=O)=O,0,LXLDMERTXJKSMN-OWBHPGMISA-N,,,,Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,
[O][C][=C][C][=C][C][C@@H1][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][=Branch2][C][C][N][Ring1][#Branch2][C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2],Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1,1,OZYUPQUCAUTOBP-QXAKKESOSA-N,5359371.0,This molecule is a morphinane alkaloid.,CHEMBL1254682,,
[C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1][Ring1][#C],CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0,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][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,0,RDOIQAHITMMDAJ-UHFFFAOYSA-N,3955.0,This molecule is synthetic opioid that primarily affects opiate receptors in the intestine and is used to treat diarrhea. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL841,,
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1],CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,1,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,,
[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][=C][Ring2][Ring1][Ring1],[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,1,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,,
[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][/-Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1,1,WFPIAZLQTJBIFN-DVZOWYKESA-N,5311507.0,"This molecule is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.",CHEMBL53904,,
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][P][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34)c5ccc(F)cc5,1,JCZYXTVBWHAWLL-UHFFFAOYSA-N,,,CHEMBL2104161,,
[C][O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][N][C][C][C][C][C][Ring1][#Branch1][N][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3,1,ZPUCINDJVBIVPJ-PFSRBDOWSA-N,,,CHEMBL19151,,
[C][O][C][=C][C][=C][C][C@@H1][C@@H1][C][=C][C@H1][Branch1][C][O][C@@H1][O][C][Ring1][=C][=C][Ring1][N][C@][Ring1][#Branch2][Ring1][Branch1][C][C][N][Ring1][=C][C],COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1,OROGSEYTTFOCAN-DNJOTXNNSA-N,5284371.0,"This molecule appears as colorless to white crystalline solid or white powder. Sublimes at 284 °F. Odorless. Bitter taste. pH (saturated aqueous solution) 9.8. (NTP, 1992)",CHEMBL485,,
[C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][C][C][Ring1][Ring1],CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4,1,YQYVFVRQLZMJKJ-UHFFFAOYSA-N,,,CHEMBL289683,,15321.0
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1,1,NPYDSZQCCSLZPP-UHFFFAOYSA-N,,,CHEMBL2110782,,
[C][N][Branch1][C][C][C][C][O],CN(C)CCO,1,UEEJHVSXFDXPFK-UHFFFAOYSA-N,7902.0,This molecule appears as a clear colorless liquid with a fishlike odor. Flash point 105 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.,CHEMBL1135,,
[H+1].[Cl-1].[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1,WCNLCIJMFAJCPX-UHFFFAOYSA-N,5750.0,"This molecule is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antispasmodic drug and an opioid analgesic. It contains a pethidine(1+).",CHEMBL1701,,193138.0
[Cl][C][=C][Branch1][C][Cl][Cl],ClC=C(Cl)Cl,1,XSTXAVWGXDQKEL-UHFFFAOYSA-N,6575.0,"This molecule is a nonflammable, colorless liquid with a somewhat sweet odor and a sweet, burning taste. It is used mainly as a solvent to remove grease from metal parts, but it is also an ingredient in adhesives, paint removers, typewriter correction fluids, and spot removers. Trichloroethylene is not thought to occur naturally in the environment. However, it has been found in underground water sources and many surface waters as a result of the manufacture, use, and disposal of the chemical.",CHEMBL279816,,
[Cl][C][Branch1][C][Cl][Cl],ClC(Cl)Cl,1,HEDRZPFGACZZDS-UHFFFAOYSA-N,6212.0,"This molecule is a colorless liquid with a pleasant, nonirritating odor and a slightly sweet taste. It will burn only when it reaches very high temperatures. In the past, chloroform was used as an inhaled anesthetic during surgery, but it isn't used that way today. Today, chloroform is used to make other chemicals and can also be formed in small amounts when chlorine is added to water. Other names for chloroform aretrichloromethaneandmethyl trichloride.",CHEMBL44618,,
[C][=C][Branch1][#Branch1][N][=C][C][=C][Ring1][=Branch1][C][C][N][C],c1c(nccc1)CCNC,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][Branch1][#Branch1][N][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C],c1c(nccc1)CCN(C)C,1,FXHJGPDCPMCUKW-UHFFFAOYSA-N,,,,CN(C)CCc1ccccn1,
[N][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][C][C][N],n1c(scc1)CCN,1,TWZOYAWHWDRMEZ-UHFFFAOYSA-N,87653.0,"This molecule is a member of 1,3-thiazoles.",CHEMBL25414,,
[N][=C][Branch1][=C][S][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N],n1c(scc1c1ccccc1)CCN,0,PBZAFLUKYPTHFG-UHFFFAOYSA-N,,,CHEMBL1624419,,315647.0
[C][=C][Branch1][N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][N],c1c(nc2n1cccc2)CCN,0,CSIVCTHRYRVJCI-UHFFFAOYSA-N,10419511.0,"cid is 10419511,compound_name is 2-(514C)imidazolo[1,2-a]pyridin-2-ylethanamine,cid_paras is 10419511,Molecular_Weight is 163.20,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 163.09853935,Monoisotopic_Mass is 163.09853935,Topological_Polar_Surface_Area is 43.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 149,Isotope_Atom_Count is 1,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",,NCCc1cn2ccccc2n1,
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],Cc1cccc(C)c1,1,IVSZLXZYQVIEFR-UHFFFAOYSA-N,7929.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene carrying methyl groups at positions 1 and 3., This molecule is a natural product found in Psidium guajava, Zingiber mioga, and other organisms with data available., This molecule is an aromatic hydrocarbon, based on benzene with two methyl substituents. It is an isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. The major chemical use of metaxylene is in the manufacture of isophthalic acid, which is used as a copolymer to alter the properties of Polyethylene terephthalate (PET) making PET more suitable for the manufacture of soft drinks bottles (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL286727,,11854.0
[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][S][Ring1][=Branch1],CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24,0,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][N][C][=Branch1][S][=C][Branch1][C][/O][N][C][S][C][Branch1][C][C][=C][N][=Ring1][=Branch1][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],CN1C(=C(/O)Nc2sc(C)cn2)/C(=O)c3ccccc3[S]1(=O)=O,0,DWMREKMVXIFPFM-ACCUITESSA-N,,,,Cc1cnc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,
[O][C@H1][C][=C][C@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][O][C@@H1][Ring1][=C][C@][Ring1][N][Branch1][=Branch2][C][C][N][Ring1][=C][C][C][=C][C][Ring1][S][=Ring1][O],O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45,1,UIQMVEYFGZJHCZ-SSTWWWIQSA-N,5284595.0,This molecule is a morphinane alkaloid.,CHEMBL415284,,
[O][C][=C][C][=C][C][C@H1][N][Branch2][Ring1][N][C][C][C@@][C@@H1][Branch1][#Branch2][O][C][Ring1][=N][=C][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@][Ring1][=C][Ring1][#Branch2][O][C][C][C][C][Ring1][Ring1],Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,1,DQCKKXVULJGBQN-XFWGSAIBSA-N,5360515.0,This molecule is a synthetic opioid antagonist used in prevention of relapse of opiate addiction and alcoholism. This molecule has been associated with low rates of serum enzyme elevations during therapy and with rare instances of clinically apparent liver injury.,CHEMBL19019,,
[C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3,0,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][N][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,0,FHFYDNQZQSQIAI-UHFFFAOYSA-N,51081.0,"This molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.",CHEMBL267648,,
[C][N][C][=Branch1][=C][=C][Branch1][C][/O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O,0,LDJVNWFKNMYYNT-FYWRMAATSA-N,,,,CN1C(=C(O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,
[C][SH0][Branch1][C][O][=Branch1][C][=O][=O].[O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],C[S](O)(=O)=O.Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1,1,ACXQCFGTCOWPAQ-UHFFFAOYSA-N,,,,CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,
[C][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C][C@@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][C@@H1][Ring1][P][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,1,CVBMAZKKCSYWQR-WCGOZPBSSA-N,8550.0,"This molecule is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban.",CHEMBL1200515,,
[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CNCCCN1c2ccccc2CCc3ccccc13,1,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][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,1,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][O][C][=C][C][=C][C][C@@H1][C@@H1][C][C][C@H1][Branch1][C][O][C@@H1][O][C][Ring1][=C][=C][Ring1][N][C@][Ring1][#Branch2][Ring1][Branch1][C][C][N][Ring1][=C][C],COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1,RBOXVHNMENFORY-DNJOTXNNSA-N,5284543.0,This molecule is a morphinane alkaloid.,CHEMBL1595,,
[C][N][C][C][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][=C][Branch1][C][O][C][=C][C][Branch1][Branch2][C][C][Ring2][Ring1][Ring1][Ring1][#C][=C][Ring1][P][Ring1][=Branch2],CN1CCC23C4CCC(O)C2Oc5c(O)ccc(CC14)c35,1,IJVCSMSMFSCRME-UHFFFAOYSA-N,,,CHEMBL608541,,
[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(c1ccccc1)c2ccccc2,1,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,,
[O][=C][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,1,CXOFVDLJLONNDW-UHFFFAOYSA-N,1775.0,"This molecule appears as fine white or almost white crystalline powder. Odorless or almost odorless. Tasteless. (NTP, 1992)",CHEMBL16,,
[C][C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24,1,MSYUMPGNGDNTIQ-UHFFFAOYSA-N,17182.0,This molecule is a member of phenothiazines.,CHEMBL3275586,,
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],COC(=O)c1ccc(cc1)C(=O)OC,1,WOZVHXUHUFLZGK-UHFFFAOYSA-N,8441.0,"This molecule appears as white solid or heated colorless liquid. Has no odor. Liquid solidifies in cool water. Solid and liquid sink in water. (USCG, 1999)",CHEMBL1870757,,
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1C,1,CTQNGGLPUBDAKN-UHFFFAOYSA-N,7237.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene substituted by methyl groups at positions 1 and 2., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents. It is a isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. This molecule is largely used in the production of phthalic anhydride, and is generally extracted by distillation from a mixed xylene stream in a plant primarily designed for p-xylene production. Contrary to popular belief, a series of switch condensers is required, and not a complicated setup of distillation columns that never work (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL45005,,22295.0
[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1ccc(C)cc1,1,URLKBWYHVLBVBO-UHFFFAOYSA-N,7809.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. Freezing point is 56 °F. (USCG, 1999), This molecule is a xylene with methyl groups at positions 1 and 4., This molecule is a natural product found in Psidium guajava, Lepidium meyenii, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The p stands for para, identifying the location of the methyl groups as across from one another. Overexposure of p-xylene in humans can cause headache, fatigue, dizziness, listlessness, confusion, irritability, gastrointestinal disturbances including nausea and loss of appetite, flushing of the face, and a feeling of increased body heat. This molecule vapor exposure over the recommended exposure limit of 100 parts per million (ppm) can cause irritation to eye, nose, and throat and possible chest tightening and an abnormal gait.",CHEMBL31561,,14494.0
[C][C][Branch1][C][C][O],CC(C)O,1,KFZMGEQAYNKOFK-UHFFFAOYSA-N,3776.0,"Volatile, colorless liquid with a sharp musty odor like rubbing alcohol. Flash point of 53 °F. Vapors are heavier than air and mildly irritating to the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, soaps, window cleaners. Sold in 70% aqueous solution as rubbing alcohol., This molecule is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent. It is a secondary fatty alcohol and a secondary alcohol., An isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic., This molecule is an isomer of propyl alcohol with antibacterial properties. Although the exact mechanism of isopropanol's disinfecting action is not known, it might kill cells by denaturing cell proteins and DNA, interfering with cellular metabolism, and dissolving cell lipo-protein membranes. Isopropanol is used in soaps and lotions as an antiseptic., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Citrus hystrix, Malus pumila, and other organisms with data available., This molecule is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora.",CHEMBL582,,
[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],NC(=O)N1c2ccccc2C3OC3c4ccccc14,1,ZRWWEEVEIOGMMT-UHFFFAOYSA-N,2555.0,"This molecule is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It is functionally related to a carbamazepine.",CHEMBL1258,,
[C][C][=Branch2][Ring2][Branch2][=N][C][=Branch2][Ring1][O][=C][Branch2][Ring1][=Branch1][C][=Ring1][=Branch1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=N],c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2,1,MQNYRKWJSMQECI-QFIPXVFZSA-N,6604009.0,This molecule is a member of quinolines.,CHEMBL10284,,2682.0
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl],c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl,1,SZXDOYFHSIIZCF-UHFFFAOYSA-N,,,CHEMBL571230,,
[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][#Branch2][N][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C],CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3,0,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][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,0,MJJALKDDGIKVBE-UHFFFAOYSA-N,3191.0,This molecule is an organic molecular entity.,CHEMBL305660,,
[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][S][Ring1][=Branch1],CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24,1,RMHMFHUVIITRHF-UHFFFAOYSA-N,4848.0,"This molecule is a pyridobenzodiazepine. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.",CHEMBL9967,,
[C][=C][C][=C][N][Branch1][=N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][=C][Branch1][P][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][N][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1,1,KXMAIWXPZGQNCR-KRWDZBQOSA-N,,,CHEMBL303867,,
[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][C][C][S][C][Ring1][=C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][O][=O],CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4CCSc2c34)C(O)=O,0,NJCJBUHJQLFDSW-UHFFFAOYSA-N,58258.0,"This molecule is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL295619,,
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2],CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0,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][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][N@@][Branch1][C][C][C][C][Ring1][#Branch1][C][N][C][C][C][C][Ring1][Branch1],c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1,1,YKLOEMVVJJXXQV-OAHLLOKOSA-N,15730175.0,"cid is 15730175,compound_name is 2-(3,4-Dichlorophenyl)-1-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone,cid_paras is 15730175,Molecular_Weight is 370.3,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 369.1374678,Monoisotopic_Mass is 369.1374678,Topological_Polar_Surface_Area is 26.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 431,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",CHEMBL67927,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][Branch1][C][C][Ring1][N][C][=C][N][=Ring1][#Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O,1,KVJYPMVFNCXSTH-QGZVFWFLSA-N,,,CHEMBL71138,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][S][N][C@H1][Branch2][Ring1][Ring1][C][C@][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][=O][C][N][C][C][C][C][Ring1][Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O,0,GNJLINZLUYVCPA-VLIAUNLRSA-N,,,,O=C1NC(=O)C2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C(CN3CCCC3)C2)N1,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][N][C][N@@][C][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][O][C][N][Branch1][Branch1][C][C][Ring1][=N][C][=C][N][=Ring1][#Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,0,MWBCFEIPAGCOES-RHSMWYFYSA-N,,,CHEMBL304504,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][Branch1][C][C][Ring1][N][N][=C][N][=Ring1][#Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,1,GEMQOTQZNVHANG-MRXNPFEDSA-N,,,CHEMBL71909,,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][O][N][C@@H1][Branch1][N][C][N@@][C][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][O][C][N@][Branch1][Branch1][C][C][Ring1][=N][C][C][O][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,0,SPNVIEKNVFWGMT-HZPDHXFCSA-N,,,CHEMBL70287,,
[H+1].[Cl-1].[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][#C][Ring1][=Branch1],[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13,1,MHNSPTUQQIYJOT-CULRIWENSA-N,5281088.0,"This molecule is the hydrochloride salt form of cidoxepin, a psychotropic agent similar to doxepin with potential antianxiety and antidepressant activities. Although its exact mechanism of action has yet to be fully elucidated, cidoxepin may act similarly to doxepin. Cidoxepin may inhibit the reuptake of serotonin and noradrenaline from the synaptic cleft, thereby increasing their activity. This may account for its antianxiety and antidepressant effects.",CHEMBL1256774,,
[C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=O],CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O,1,KBAUFVUYFNWQFM-UHFFFAOYSA-N,11224.0,"This molecule appears as white or creamy white powder. pH (1% aqueous solution) between 4.9 and 5.1. (NTP, 1992)",CHEMBL1200392,,
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34,1,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][=Branch1][Ring1][=C][/C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CC\C(=C/C)C(=O)NC(N)=O,1,QCUPYFTWJOZAOB-HWKANZROSA-N,5895404.0,This molecule is a N-acylurea.,CHEMBL3187237,CC=C(CC)C(=O)NC(N)=O,
[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C][Branch1][C][N][=O],CCC(C)(CC)OC(N)=O,1,SLWGJZPKHAXZQL-UHFFFAOYSA-N,6526.0,This molecule is a carbamate ester.,CHEMBL2104208,,
[Cl][C][=C][C][=C][N][C][=N][N][=C][Ring1][Branch1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2],Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1,1,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][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C],CCc1ccccc1N2C(=Nc3ccccc3C2=O)C,1,UVTJKLLUVOTSOB-UHFFFAOYSA-N,23914.0,This molecule is a member of quinazolines.,CHEMBL2104633,,
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Ring1][C][C][N][=C][C][Ring1][#Branch1][=C][Ring1][O][N][N][=C][Branch1][C][C][C],CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C,1,OPQRBXUBWHDHPQ-UHFFFAOYSA-N,3277.0,"This molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine.",CHEMBL356388,,91244.0
[C][C][C][Branch1][C][O][Branch1][Ring2][\C][=C][\Cl][C][#C],CCC(O)(\C=C\Cl)C#C,1,ZEHYJZXQEQOSON-AATRIKPKSA-N,5281077.0,"These molecules is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound.",CHEMBL591,,
[N][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][#C],NC(=O)OC1(CCCCC1)C#C,1,GXRZIMHKGDIBEW-UHFFFAOYSA-N,3284.0,"This molecule is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.",CHEMBL1576,,
[C][=C][C][Branch1][Branch1][C][C][N][C][=N][C][=C][Ring1][#Branch2],c1cc(CCNC)ncc1,1,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][Branch1][Branch2][C][C][N][Branch1][C][C][C][=N][C][=C][Ring1][O],c1cc(CCN(C)C)ncc1,1,FXHJGPDCPMCUKW-UHFFFAOYSA-N,,,,CN(C)CCc1ccccn1,
[S][C][=Branch1][=Branch1][=N][C][=C][Ring1][Branch1][C][C][N],s1c(ncc1)CCN,1,TWZOYAWHWDRMEZ-UHFFFAOYSA-N,87653.0,"This molecule is a member of 1,3-thiazoles.",CHEMBL25414,,
[C][=N][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=S][=C][NH1][Ring2][Ring1][Ring2],c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,1,QKDDJDBFONZGBW-UHFFFAOYSA-N,3035905.0,This molecule is a primary aliphatic amine.,CHEMBL260374,,162168.0
[C][=C][C][=C][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][C@@H1][Branch1][#Branch1][C][Ring1][N][=C][Ring1][S][C][N@][Branch1][Branch1][C][C][Ring1][Branch2][C],c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C,1,SYLUBQOFGXPQIZ-CJNGLKHVSA-N,,,,CN1CCC2c3cc(Cl)ccc3Oc3ccccc3C2C1,
[C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][C][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F,1,XSQCKDORBNQRDB-UHFFFAOYSA-N,,,,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1,
[C][=C][C][=C][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][C@@H1][Branch1][#Branch1][C][Ring1][N][=C][Ring1][S][C][N][C][C][Ring1][Branch2],c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3,1,HAVFQXBFPOZUBU-DOMZBBRYSA-N,,,,Clc1ccc2c(c1)C1CCNCC1c1ccccc1O2,
[C][=Branch1][=C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][C][Branch2][Ring1][=N][N][C@H1][Branch1][N][C][N@@][C][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][O][C][=C][Branch1][Branch1][C][C][Ring1][=N][NH1][C][=N][Ring1][#Branch1][=O],c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O,0,IEANSZPCUCEGTM-CXAGYDPISA-N,,,,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2C1CN1CCC(O)C1,
[C][=C][C][=C][N][=C][Branch2][Ring2][Ring2][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1,1,BIAVGWDGIJKWRM-FQEVSTJZSA-N,,,CHEMBL10188,,2517.0
[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch2][Ring1][=Branch1][=C][Branch1][O][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][C][C][C],c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C,1,UXIFNZZGVLDBLW-VWLOTQADSA-N,10695575.0,"cid is 10695575,compound_name is 3-[3-(dimethylamino)propoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,cid_paras is 10695575,Molecular_Weight is 467.6,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 10,Exact_Mass is 467.25727730,Monoisotopic_Mass is 467.25727730,Topological_Polar_Surface_Area is 54.5,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 629,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL2113676,,360850.0
[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch2][Ring1][=Branch1][=C][Branch1][O][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][=O],c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O,0,RJIWGNBRTQFKBW-NRFANRHFSA-N,,,CHEMBL68445,CCC(NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch2][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][C][Branch1][C][O][=O],c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O,0,FOOHZRDIAOMVJZ-QHCPKHFHSA-N,,,CHEMBL70646,CCC(NC(=O)c1c(OCCCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][=C][C][=C][C][Branch2][=Branch1][C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][=C][Branch2][Ring1][=Branch2][O][C][C][N][C][Branch1][P][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring2][Branch2][=C][Ring2][Ring2][N],c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1,0,XLLBHYOQOOFVLH-LJAQVGFWSA-N,21710503.0,"cid is 21710503,compound_name is 2-[2-Oxo-2-[2-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxyethylamino]ethyl]benzoic acid,cid_paras is 21710503,Molecular_Weight is 587.7,XLogP3 is 6.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 12,Exact_Mass is 587.24202116,Monoisotopic_Mass is 587.24202116,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 933.0,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",CHEMBL305241,CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][=C][C][=C][Branch2][Ring2][O][C][Branch2][Ring1][C][O][C][C][N][C][Branch1][#Branch2][C][C][=N][C][=C][C][=C][Ring1][=Branch1][=O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O],c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O,0,BJRXFVVSVWUGSV-NDEPHWFRSA-N,21710489.0,"cid is 21710489,compound_name is 2-phenyl-N-(1-phenylpropyl)-3-[2-[(2-pyridin-2-ylacetyl)amino]ethoxy]quinoline-4-carboxamide,cid_paras is 21710489,Molecular_Weight is 544.6,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 11,Exact_Mass is 544.2474409,Monoisotopic_Mass is 544.2474409,Topological_Polar_Surface_Area is 93.2,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 812.0,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",CHEMBL69942,CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring1][S][O][C][C][N][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1,0,ORPZVEATXOARKK-BDYUSTAISA-N,,,CHEMBL70250,CCC(NC(=O)c1c(OCCNC(=O)C2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch2][Ring1][=Branch1][=C][Branch1][O][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Ring1][Branch1],c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1,0,KJZOIEGZNOPHDK-VWLOTQADSA-N,,,CHEMBL71992,CCC(NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,
[C][C@H1][C][N][Branch1][=Branch2][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][=Branch1][P][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring1][S][F][C][Branch1][C][O][=O],C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O,0,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464.0,"This molecule is a quinolone, a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL850,,
[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCC1(C)CC(=O)NC1=O,1,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][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1,1,USKHCLAXJXCWMO-UHFFFAOYSA-N,71823.0,This molecule is a member of phenothiazines.,CHEMBL2008544,,
[O][C][C][N][C][C][N][Branch2][Ring2][C][C][C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][/-Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1,NJMYODHXAKYRHW-DVZOWYKESA-N,5281881.0,This molecule is a flupenthixol in which the double bond adopts a cis-configuration. It has a role as a dopaminergic antagonist. It is a conjugate base of a cis-flupenthixol(2+).,CHEMBL54661,,
[O][C][C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1,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][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,1,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][O][C][=C][C][C][C][N][Branch1][C][C][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][=Branch1][=C][Ring2][Ring1][C][O][C][=Ring2][Ring1][C][Ring1][=N],COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23,1,PNJUPRNTSWJWAX-UHFFFAOYSA-N,65631.0,This molecule is a natural product found in Litsea cubeba and Annona cherimola with data available.,CHEMBL1980854,,
[C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(CCC(=O)NC1=O)c2ccccc2,1,JMBQKKAJIKAWKF-UHFFFAOYSA-N,3487.0,This molecule is a member of piperidines.,CHEMBL1102,,
[O][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,1,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][=C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][=C][N][Ring1][=C],CC1=C2NC3=CC(=O)C=CC3=C2C=CN1,1,LBBJNGFCXDOYMQ-UHFFFAOYSA-N,68094.0,"This molecule is a 9H-beta-carboline carrying a methyl substituent at C-1 and a hydroxy group at C-7; major microspecies at pH 7.3. It has a role as an antifungal agent, an apoptosis inducer and an autophagy inducer. It is a harmala alkaloid and an indole alkaloid. It is functionally related to a beta-carboline.",CHEMBL486817,,168050.0
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Cc1nccc2c1[nH]c3ccccc23,1,PSFDQSOCUJVVGF-UHFFFAOYSA-N,5281404.0,"This molecule is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.",CHEMBL12014,,3727.0
[C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][S][C][C][N][C][=C][Branch1][=Branch1][C][=C][NH1][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],1,OGWNKQBYDIKVII-UHFFFAOYSA-N,,,CHEMBL344770,,
[C][=Branch2][Ring2][=C][=C][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][Branch2][Ring1][=Branch2][S][C][Branch1][P][C][N][C][=C][Branch1][=Branch1][C][=C][NH1][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][Branch1][C][C][C][Branch1][C][C][C][C],c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C,1,NDQAIROMZPGCGR-UHFFFAOYSA-N,,,,Cc1cc(C(C)(C)SC(C)(C)CNc2[nH]ccc2[N+](=O)[O-])nc(C)c1C,
[C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring2][O][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][N][C][C][Branch1][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C].[C][NH1+1][O].[OH1-1],c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-],1,GTLXRIUGDXKCTJ-UHFFFAOYSA-M,,,,C[NH+]O.Cc1oc(C(C)(C)N(C(C)(C)N)C(C)(C)N)c(C)c1C.[OH-],
[NH1][C][Branch2][Ring1][P][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N@@][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][Branch1][C][C][N][Branch1][C][C][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][NH1+1][=O+1][Ring1][=Branch1][C][O-1],[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-],1,TVNMSMWPRFYQAY-UHFFFAOYSA-N,,,,Cc1c[nH+][o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1[O-],
[C][C][N][C][C][=C][Branch1][C][O][C][Branch1][C][C][=N][C][=C][Ring1][Branch2][C][S][C],CCNCc1c(O)c(C)ncc1CSC,1,VGWRNXUFWFDSCH-UHFFFAOYSA-N,,,CHEMBL307214,,
[C][N][C][=Branch1][=C][=C][Branch1][C][\O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][/C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][SH0][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],CN1C(=C(\O)Nc2ccccn2)/C(=O)c3sccc3[S]1(=O)=O,0,WZWYJBNHTWCXIM-RAXLEYEMSA-N,,,,CN1C(=C(O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0,GUGOEEXESWIERI-UHFFFAOYSA-N,5405.0,This molecule is a diarylmethane.,CHEMBL17157,,
[C][N][Branch1][S][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3,1,VQLPLYSROCPWFF-QRWMCTBCSA-N,,,CHEMBL290543,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1,18924.0
[C][N][C][C][C@][C@H1][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C@@H1][Ring1][P][C@@H1][Ring1][#C][C][=C][C@@H1][Ring1][P][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35,1,GVGLGOZIDCSQPN-PVHGPHFFSA-N,5462328.0,"This molecule is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It is functionally related to a morphine.",CHEMBL459324,,
[N][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][#C],NC(=O)OC1(CCCCC1)CC#C,1,MIRHIEAGDGUXKL-UHFFFAOYSA-N,9661.0,This molecule is a carbamate ester.,CHEMBL2104292,,
[H+1].[H+1].[Cl-1].[Cl-1].[O][C][C][N][C][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][N],[H+].[H+].[Cl-].[Cl-].OCCN1CCCN(CCCN2c3ccccc3Sc4cc(ccc24)C(F)(F)F)CC1,1,XHQXRPRZVXWNML-UHFFFAOYSA-N,,,,OCCN1CCCN(CCCN2c3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1.[Cl-].[Cl-].[H+].[H+],
[C][O][C][=C][C][=C][C][C@@H1][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][O][C][Ring1][=C][=C][Ring1][N][C@][Ring1][#Branch2][Ring1][Branch1][C][C][N][Ring1][=C][C],COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C,1,LLPOLZWFYMWNKH-CMKMFDCUSA-N,5284569.0,"This molecule is a semisynthetic, moderately potent, orally available opioid that, in combination with acetaminophen, is widely used for treatment of acute or chronic pain, and in combination with antihistamines or anticholinergics used to treat cough. This molecule by itself has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury, but the combination with acetaminophen has been linked to many cases of acute liver failure due to unintentional overdose with acetaminophen.",CHEMBL1457,,
[C][C][C][Branch1][C][O][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(O)(COC(N)=O)c1ccccc1,1,WAFIYOULDIWAKR-UHFFFAOYSA-N,5752.0,This molecule is an alkylbenzene.,CHEMBL2107215,,
[O][C][C][O][C][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][C][Cl][C][=C][Ring1][#Branch1],OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,1,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][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CN(C)CCCN1c2ccccc2CCc3ccccc13,1,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][N][C][Branch1][=Branch2][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CNC1(CCCCC1=O)c2ccccc2Cl,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,,
[O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],OC(=O)C1=CC(=O)c2ccccc2N1,1,HCZHHEIFKROPDY-UHFFFAOYSA-N,3845.0,"This molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.",CHEMBL299155,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C],C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C,1,FAXLXLJWHQJMPK-UHFFFAOYSA-N,,,CHEMBL145637,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1,1,IKQPZPCUEJJIRL-UHFFFAOYSA-N,10498206.0,"cid is 10498206,compound_name is Benzamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-,cid_paras is 10498206,Molecular_Weight is 352.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 352.215078140,Monoisotopic_Mass is 352.215078140,Topological_Polar_Surface_Area is 41.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 403,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",CHEMBL141613,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O],C1CN(CCC1)Cc1cccc(c1)OCCCO,1,JACPUZOKPSTMTK-UHFFFAOYSA-N,10444765.0,"cid is 10444765,compound_name is 1-Propanol, 3-[3-(1-piperidinylmethyl)phenoxy]-,cid_paras is 10444765,Molecular_Weight is 249.35,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 249.172878976,Monoisotopic_Mass is 249.172878976,Topological_Polar_Surface_Area is 32.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 217,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",CHEMBL343430,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1],C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1,1,YLLDMFNSWIGNPW-UHFFFAOYSA-N,,,CHEMBL142149,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=N][C][=C][S][Ring1][Branch1],C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,1,KHOCPPWRDKJTNB-UHFFFAOYSA-N,,,CHEMBL145031,,
[C][C][N][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1],C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2,1,VIASCVHAGATDQI-UHFFFAOYSA-N,,,CHEMBL342286,,
[C][=C][Branch1][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][S][C][C][N][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][Branch1][=C][NH1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][Branch2][=O],c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O,0,UWWCRSMIORHGLM-UHFFFAOYSA-N,,,CHEMBL141988,,
[C][N][Branch1][C][C][C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][S][C][C][N][C][N][C][=C][Branch1][Branch1][C][N][=Ring1][=Branch1][C][C][=C][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C],CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C,0,RDVNYGJBCMUDNE-UHFFFAOYSA-N,,,,Cc1ccc(CC2=CNC(NCCSCc3ccc(CN(C)C)o3)=NC2)cn1,
[C][=Branch2][Ring1][Ring2][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][N][N][Branch1][C][C][C],c1(nccc(c1)c1nc([nH]n1)N)N(C)C,0,LJSSPQRYKZTFBZ-UHFFFAOYSA-N,,,CHEMBL42847,,
[N][Branch2][Ring1][Ring2][C][Branch1][S][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=O][C],n1(c(c2nc[nH]c2n(c1=O)C)=O)C,1,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3,1,WCIBOXFOUGQLFC-UHFFFAOYSA-N,,,CHEMBL316004,,47504.0
[C][N][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#C][Ring1][#Branch1],CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34,1,JAQUASYNZVUNQP-USXIJHARSA-N,5359272.0,This molecule is a synthetic opioid which is used as a narcotic analgesic for moderate-to-severe pain or as a preoperative medication. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL592,,
[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCN(CC)CC(=O)Nc1c(C)cccc1C,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,,
[O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring1][=O],OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,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][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,1,XHOJAWVAWFHGHL-UHFFFAOYSA-N,42884.0,This molecule is a member of acetamides.,CHEMBL87543,,
[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)CCOC(=O)COc1ccc(Cl)cc1,1,XZTYGFHCIAKPGJ-UHFFFAOYSA-N,4039.0,This molecule is a monocarboxylic acid.,CHEMBL64545,,
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl,1,SFITWQDBYUMAPS-UHFFFAOYSA-N,9567.0,This molecule is a member of quinazolines.,CHEMBL279960,,
[C][N][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13,1,YLCXGBZIZBEVPZ-UHFFFAOYSA-N,4041.0,This molecule is an organic molecular entity.,CHEMBL28333,,
[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O],CCCC(C)(COC(N)=O)COC(N)=O,1,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][C][O][C][Ring1][Branch1][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][O][C][C][N][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1,1,ZZYXQLUAWYPDEQ-UXHICEINSA-N,,,,COc1cc2c(c(CNC3CCCNC3c3ccccc3)c1)OCC2,
[C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=C][N][Branch1][=Branch2][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][N][Cl][Cl],c1(c(cc2n(ncc2c1)CCN)Cl)Cl,1,QLRYUDMLENPYFS-UHFFFAOYSA-N,,,,NCCn1ncc2cc(Cl)c(Cl)cc21,
[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@@H1][C][C@H1][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1,1,MCGSCOLBFJQGHM-SCZZXKLOSA-N,441300.0,This molecule is a nucleoside analogue and reverse transcriptase inhibitor which is used in combination with other agents in the therapy of the human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). Abacavir is a rare cause of clinically apparent drug induced liver injury.,CHEMBL1380,,
[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=Branch1][Ring2][=C][Ring1][#C][C][Branch1][C][C][=O],CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,1,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,,
[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch1][C][O][C][C][O][C][=Ring1][#Branch2][N][Ring1][#C],NC1=NC(=O)c2ncn(COCCO)c2N1,1,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][S][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][NH1][C][Ring1][#Branch2][=C][Ring1][=C],CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1,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,,
[N][C][C][C][N][C][C][S][PH0][Branch1][C][O][Branch1][C][O][=O],NCCCNCCS[P](O)(O)=O,0,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][O][C][=C][C][Branch1][Ring2][C][C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C],COc1cc(CCN)cc(OC)c1OC,1,RHCSKNNOAZULRK-UHFFFAOYSA-N,4076.0,"This molecule is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.",CHEMBL26687,,12941.0
[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][SH0][Branch1][C][C][=O],CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O,1,SLVMESMUVMCQIY-UHFFFAOYSA-N,4078.0,"This molecule is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.",CHEMBL1088,,
[C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)Cc1ccccc1,1,MYWUZJCMWCOHBA-VIFPVBQESA-N,10836.0,"This molecule is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It is functionally related to a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).",CHEMBL1201201,,
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C],Cc1ccccc1N2C(=Nc3ccccc3C2=O)C,1,JEYCTXHKTXCGPB-UHFFFAOYSA-N,6292.0,"This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative., This molecule is a sedative-hypnotic drug that is similar in effect to barbiturates, a general central nervous system depressant. The sedative-hypnotic activity was first noted by Indian researchers in the 1950s and in 1962 methaqualone itself was patented in the US by Wallace and Tiernan. Its use peaked in the early 1970s as a hypnotic, sedative, and muscle relaxant commonly used for insomnia. It has also been used illegally as a recreational drug, commonly known as Quaaludes, Sopors, Ludes or Mandrax (particularly in the 1970s in North America) depending on the manufacturer. Since at least 2001, it has been widely used in South Africa, where it is commonly referred to as ""smarties"" or ""geluk-tablette"" (meaning happy tablets). Clandestinely produced methaqualone is still seized by government agencies and police forces around the world., This molecule is a sedative, hypnotic agent that was used for insomnia, but was taken off of the market, in the U.S., in 1983 due to its high risk of abuse.(NCI)",CHEMBL282052,,
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],COc1ccccc1OCC(O)COC(N)=O,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][O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2],COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,1,BRABPYPSZVCCLR-UHFFFAOYSA-N,18847.0,This molecule is a member of phenothiazines.,CHEMBL2110655,,
[C][O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,1,VRQVVMDWGGWHTJ-CQSZACIVSA-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.",CHEMBL1764,,
[C][C][C][Branch1][C][C][Branch1][C][O][C][#C],CCC(C)(O)C#C,1,QXLPXWSKPNOQLE-UHFFFAOYSA-N,6494.0,This molecule is a ynone.,CHEMBL501613,,
[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)c2ccccc2,1,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][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][#Branch2][=O],CCC1(CC)C(=O)NCC(C)C1=O,1,SIDLZWOQUZRBRU-UHFFFAOYSA-N,4162.0,This molecule is an organic molecular entity.,CHEMBL1200790,,
[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O,1,LKCWBDHBTVXHDL-RMDFUYIESA-N,37768.0,"This molecule is a parenterally administered, broad spectrum aminoglycoside antibiotic typically used for severe gram negative infections. Despite widespread use, amikacin has not been associated with instances of acute liver injury.",CHEMBL177,,
[N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#Branch2],Nc1ccc(C(O)=O)c(O)c1,0,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,,
[N][C][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=C][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O],NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O,1,UHDGCWIWMRVCDJ-CCXZUQQUSA-N,6253.0,This molecule appears as colorless crystals. Used as an antiviral agent.,CHEMBL803,,
[C][N][Branch1][C][C][N][\N][=C][N][=C][N][=C][/-Ring1][Branch1][C][Branch1][C][N][=O],CN(C)N\N=C/1N=CN=C1C(N)=O,1,OMJKFYKNWZZKTK-UXBLZVDNSA-N,,,,CN(C)NN=C1N=CN=C1C(N)=O,
[C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@][Branch1][C][O][Branch2][Ring2][=C][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=Ring2][Ring1][=N][C][Branch1][C][C][=O],COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O,0,STQGQHZAVUOBTE-VGBVRHCVSA-N,30323.0,Anthracycline antibiotic. An anticancer agent.,CHEMBL178,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C@H1][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch2][Ring1][S][=C][Ring1][=N][C][=Branch1][C][=O][C@][Ring2][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][O][=O][O],CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0,HXPZLYXFFSKHJA-OSZITGHESA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,
[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,1,RRTVVRIFVKKTJK-UHFFFAOYSA-N,89657.0,This molecule is a benzodiazepine.,CHEMBL2260842,,
[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CNCCCN1c2ccccc2Sc3ccccc13,1,WOCOVPRTRIBGFZ-UHFFFAOYSA-N,28315.0,This molecule is a member of phenothiazines.,CHEMBL38659,,
[C][C@@H1][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],C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,0,BMKDZUISNHGIBY-ZETCQYMHSA-N,71384.0,"This molecule is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.",CHEMBL1738,,
[C][C][=N][C][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1].[O][C][=Branch1][C][=O][\C][=C][/C][Branch1][C][O][=O],Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O,1,XYGVIBXOJOOCFR-BTJKTKAUSA-N,6537194.0,"cid is 6537194,compound_name is (E)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine,cid_paras is 6537194,Molecular_Weight is 441.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 441.0891619,Monoisotopic_Mass is 441.0891619,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 590,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 2,Compound_Is_Canonicalized is Yes",CHEMBL2106922,,
[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2,1,AGAHNABIDCTLHW-UHFFFAOYSA-N,4249.0,This molecule is an aromatic ketone.,CHEMBL2104700,,
[C][N][C][C][C@][C@H1][O][C][=C][Branch1][C][O][C][=C][C][Branch1][=C][C][C@@H1][Ring1][=C][C@@H1][Ring1][N][C][=C][C][Ring1][=C][O][=C][Ring1][P][Ring1][=C],CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35,1,BQJCRHHNABKAKU-QWPSNIKLSA-N,,,,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,
[C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCC(=CC1)c2ccccc2,1,PLRACCBDVIHHLZ-UHFFFAOYSA-N,1388.0,"This molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine.",CHEMBL24172,,10004.0
[O][C][=C][C][=C][C][C@H1][N][Branch2][Ring1][N][C][C][C@@][C@@H1][Branch1][#Branch2][O][C][Ring1][=N][=C][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@][Ring1][=C][Ring1][#Branch2][O][C][C][=C],Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C,1,UZHSEJADLWPNLE-GRGSLBFTSA-N,5284596.0,"This molecule is an opiate antagonist which is used intravenously in emergency situations to reverse the respiratory depression caused by overdoses of heroin, morphine or other opioids. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL80,,
[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCC[C@H]1c2cccnc2,1,SNICXCGAKADSCV-JTQLQIEISA-N,89594.0,This molecule appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.,CHEMBL3,,
[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1,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,,
[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1,AKPLHCDWDRPJGD-UHFFFAOYSA-N,2997.0,"This molecule is a 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. It has a role as a GABA modulator, an anxiolytic drug, an anticonvulsant, a sedative and a human metabolite. It is a 1,4-benzodiazepinone and an organochlorine compound., An intermediate in the metabolism of DIAZEPAM to OXAZEPAM. It may have actions similar to those of diazepam., This molecule is a natural product found in Fagopyrum esculentum, Glycine max, and other organisms with data available., This molecule is a metabolite of Diazepam. Diazepam, first marketed as Valium by Hoffmann-La Roche, is a benzodiazepine drug. Nordazepam, also known as desoxydemoxepam, nordiazepam and desmethyldiazepam, is a 1,4-benzodiazepine derivative. Like other benzodiazepine derivatives, it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties. (Wikipedia)",CHEMBL523,,
[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],CNCCC=C1c2ccccc2CCc3ccccc13,1,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][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][C],CN(C)CCOC(c1ccccc1)c2ccccc2C,1,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][O][C][=C][C][=C][C][C@H1][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][#Branch1][C][C][N][Ring1][#Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][C],COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1,1,MKXZASYAUGDDCJ-NJAFHUGGSA-N,5360696.0,"This molecule is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It is functionally related to a dextrorphan. It is an enantiomer of a levomethorphan.",CHEMBL52440,,
[C][N][C][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][NH1][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][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][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O,0,LUZRJRNZXALNLM-JGRZULCMSA-N,10531.0,"This molecule is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic, a vasoconstrictor agent, a dopamine agonist and a sympatholytic agent. It is an ergot alkaloid and a semisynthetic derivative.",CHEMBL1732,,
[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,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,,
[F][C][Branch1][C][F][Branch1][C][F][C@][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][#Branch1][C][#C][C][C][C][Ring1][Ring1],FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3,0,XPOQHMRABVBWPR-ZDUSSCGKSA-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.",CHEMBL223228,,
[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O,0,GBXSMTUPTTWBMN-XIRDDKMYSA-N,5388962.0,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.,CHEMBL578,,
[C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][N][C@@H1][Branch1][Ring1][C][C][C][O],CC[C@@H](CO)NCCN[C@@H](CC)CO,0,AEUTYOVWOVBAKS-UWVGGRQHSA-N,14052.0,"This molecule is a first line but adjunctive antituberculosis medication which is used only in combination with other agents such as isoniazid and rifampin. This molecule therapy has been associated with minor, transient and asymptomatic elevations in serum aminotransferase levels, and is a reported but rare cause of clinically apparent acute liver injury.",CHEMBL44884,,
[C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch2][O][C][C][C][Branch2][Ring2][=N][C][Branch2][Ring1][P][O][C][C][C][Branch1][C][O][C][Branch1][S][O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][Branch2][C][Branch1][C][C][O][Ring1][P][C][Branch1][C][C][O][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring2][Ring1][C][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C],CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC,0,USZYSDMBJDPRIF-XCKHQVGJSA-N,,,CHEMBL45414,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][N][C][Branch1][C][O][=O][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O,0,MIFYHUACUWQUKT-GPUHXXMPSA-N,71724.0,This molecule is a penicillin. It is a conjugate acid of a penicillin N(1-).,CHEMBL2023705,,
[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CNCC(O)c1ccc(O)c(O)c1,0,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][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C][Branch1][C][O][Branch2][Ring1][O][C][C][Branch1][C][O][C][=Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O],COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,0,IBZGBXXTIGCACK-UHFFFAOYSA-N,,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3O,
[Na+1].[C][C][Branch1][C][C][S][C][C][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=Branch1][C][=O][N][Ring1][=N][C][Ring1][P][C][Branch1][C][O-1][=O],[Na+].CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C([O-])=O,0,FSWBZIFHYODUAB-UHFFFAOYSA-M,,,,C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C@H1][C][C@H1][Branch1][=C][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(O)=O,0,AZGNYRUNQKZSJQ-LBFZHLRGSA-N,20056959.0,"cid is 20056959,compound_name is (2S,5R,6R)-6-(3-Aminoadamantane-1-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,cid_paras is 20056959,Molecular_Weight is 393.5,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 393.17222752,Monoisotopic_Mass is 393.17222752,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 739,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,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)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2C1C(=O)O,
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][P][=O],CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0,NPGNOVNWUSPMDP-XZDBBAETSA-N,,,,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch2][Ring1][#C][=C][Ring1][N][C][=Branch1][C][=O][C@][Ring1][P][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][#Branch2][=O][O],CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(N)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0,CLWKPJAEUYKOOY-TYNFJBGGSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)CC3CC12,
[Cl-1].[C][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C@H1][Branch1][S][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][Ring1][Branch2][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][C][C][Ring2][Ring1][S].[H+1],[Cl-].CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1.[H+],0,BHMLHEQFWVQAJS-IITOGVPQSA-N,114897.0,"This molecule is the hydrochloride salt of a third-generation synthetic 9-amino-anthracycline with antineoplastic activity. Amrubicin intercalates into DNA and inhibits the activity of topoisomerase II, resulting in inhibition of DNA replication, and RNA and protein synthesis, followed by cell growth inhibition and cell death. This agent has demonstrated a higher level of anti-tumor activity than conventional anthracycline drugs without exhibiting any indication of the cumulative cardiac toxicity common to this class of compounds.",CHEMBL481958,,
[C][C][Branch1][C][C][S][C@@H1][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C@H1][Ring2][Ring1][P][C][Branch1][C][O][=O],CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0,XMQVYNAURODYCQ-YSDJCIHPSA-N,6602341.0,"This molecule is a penicillin and a 1,5-naphthyridine derivative. It is a conjugate acid of an apalcillin(1-).",,CC1(C)SC2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2C1C(=O)O,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][Ring1][O][=C][Branch1][C][/O][N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Branch1][C][O][=O][C][Ring2][Ring2][=Branch2][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O,0,LQNZELSVXWEYTG-OJGPCBPLSA-N,,,,CN(C)C1C(=O)C(=C(O)NC(C(=O)O)N2CCN(CCO)CC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][N][C@H1][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,0,XZNUGFQTQHRASN-XYPKRARZSA-N,6710735.0,"cid is 6710735,compound_name is Pharmakon1600-01505249,cid_paras is 6710735,Molecular_Weight is 539.6,XLogP3 is -7,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 6,Exact_Mass is 539.28025714,Monoisotopic_Mass is 539.28025714,Topological_Polar_Surface_Area is 284,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 760,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 17,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",CHEMBL492574,,
[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C][C][C@H1][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O,0,MKKYBZZTJQGVCD-XTCKQBCOSA-N,68682.0,"This molecule is a kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has a role as an antimicrobial agent, a protein synthesis inhibitor, an antibacterial agent and an antibacterial drug. It is a member of kanamycins and an aminoglycoside. It is functionally related to a kanamycin B.",CHEMBL426926,,
[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(O)cc3,0,BHELIUBJHYAEDK-OAIUPTLZSA-N,71961.0,This molecule is a peptide.,CHEMBL1318150,,
[C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][C][O][C@H1][O][C@@H1][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch1][N][C][Branch1][C][C][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][N],CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)C(C)N)[C@H](O)[C@@H]1N(C)C(=O)CN,0,BIDUPMYXGFNAEJ-FFRPCIIESA-N,65345.0,This molecule is a natural product found in Micromonospora olivasterospora with data available.,,COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN,
[C][C@H1][C@H1][Branch2][Ring1][P][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][C][NH3+1][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][SH0][Branch1][C][O-1][=Branch1][C][=O][=O],C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1[S]([O-])(=O)=O,0,WZPBZJONDBGPKJ-VEHQQRBSSA-N,5742832.0,This molecule is a Monobactam Antibacterial.,CHEMBL158,,
[C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][P][=O],CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0,XHKFBADIZIDYBU-UCMJJCQDSA-N,23447001.0,"cid is 23447001,compound_name is 1-[(Ethoxycarbonyl)oxy]ethyl 6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate,cid_paras is 23447001,Molecular_Weight is 441.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 441.19335689,Monoisotopic_Mass is 441.19335689,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 692.0,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",,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,
[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring1][=C][O],NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0,SKKLOUVUUNMCJE-UHFFFAOYSA-N,,,,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,
[N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0,BNQDCRGUHNALGH-UHFFFAOYSA-N,2327.0,"This molecule is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. This molecule has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).",CHEMBL1096979,,
[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(Cc1ccccc1)c2ccccc2)N3CCCC3,0,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][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][Branch1][C][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#C][C],CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,0,IDRYSCOQVVUBIJ-ZTOAHLHUSA-N,9918244.0,"This molecule is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is functionally related to an erythronolide B.",,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(=O)C(C)C(O)C1C,
[N][C][C][C][Branch1][C][O][C][N][C][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O],NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O,0,OCFOTEIMZBKQFS-UHFFFAOYSA-N,,,,NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][O],CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1,0,KEMXXQOFIRIICG-UHFFFAOYSA-N,36976.0,This molecule is a member of ureas.,CHEMBL2110780,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0,NZDASSHFKWDBBU-KVMCETHSSA-N,33672.0,This molecule is a penicillin. It is functionally related to a carbenicillin. It is a conjugate acid of a carfecillin(1-).,CHEMBL1095283,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][=C][C][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][O][C@H1][Ring2][Ring1][#C][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0,JIRBAUWICKGBFE-MNRDOXJOSA-N,93184.0,This molecule is a penicillin. It is a conjugate acid of a carindacillin(1-).,CHEMBL1596,,
[C][C][O][C][Branch1][#Branch2][C][C][Branch1][C][N][C][Ring1][#Branch1][O][O][C][C][C@@][Branch1][C][O][Branch2][Ring2][=Branch2][C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C][Branch1][C][C][=O],CC1OC(CC(N)C1O)OC2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(C)=O,0,XREUEWVEMYWFFA-LJSVEWHCSA-N,38276.0,This molecule is a natural product found in Nonomuraea roseoviolacea with data available.,CHEMBL1357562,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,
[N][C][=Branch1][C][=O][O][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][=Branch2][=N][/O][C][C][Branch1][C][O][=O][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][SH0][Branch1][C][O][=Branch1][C][=O][=O],NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O,0,UIMOJFJSJSIGLV-OLYSPXGSSA-N,9576417.0,"cid is 9576417,compound_name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid,cid_paras is 9576417,Molecular_Weight is 466.4,XLogP3 is -1.4,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 10,Exact_Mass is 466.02128301,Monoisotopic_Mass is 466.02128301,Topological_Polar_Surface_Area is 291,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 858,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,
[N][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,0,QYIYFLOTGYLRGG-GPCCPHFNSA-N,51039.0,"This molecule is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.",CHEMBL680,,
[C][C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O,0,BOEGTKLJZSQCCD-UEKVPHQBSA-N,47965.0,"This molecule is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).",CHEMBL1644,,
[C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0,ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,27447.0,"This molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).",CHEMBL1727,,
[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring1][=C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][Branch1][C][O][=O],CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O,0,GOFCPYKUMJBHBH-RHSMWYFYSA-N,68940.0,"This molecule is a cephalosporin derivative with potent antibacterial activity which 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 which interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity, resulting in the weakening of the bacterial cell wall and causing cell lysis. It has a role as an antibacterial drug.",CHEMBL1700858,,
[C][C][S][C][Branch2][Branch1][C][S][C][C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][Branch1][C][O][=O][=N][N][=Ring2][Ring1][#C],Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccc(O)cc4)C3=O)C(O)=O)nn1,0,SBUCDZYLTRYMFG-QQGYXAEISA-N,,,CHEMBL4760724,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(O)cc4)C3SC2)s1,
[N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4,0,UOCJDOLVGGIYIQ-QQGYXAEISA-N,,,,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CSC12)c1ccc(O)cc1,
[Na+1].[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Ring1][#C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][=O][C][Branch1][C][O-1][=O],[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C([O-])=O,0,OTPDSOBPIAYYBT-YZUKSGEXSA-M,23702658.0,"This molecule is the sodium salt form of cefazaflur, a semisynthetic first-generation cephalosporin with antibacterial activity. Cefazaflur 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.",CHEMBL2104456,,
[C][C][S][C][Branch2][Branch1][Branch1][S][C][C][=C][Branch2][Ring2][=Branch2][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][Branch2][Cl][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][O][=O][=N][N][=Ring2][Ring1][S],Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1,0,VTLCNEGVSVJLDN-MLGOLLRUSA-N,71736.0,"This molecule is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member of thiadiazoles, a carboxylic acid and a member of 4-pyridones.",CHEMBL2107636,,
[C][C][S][C][Branch2][Ring2][=C][S][C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O][=N][N][=Ring2][Ring1][=C],Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1,0,VDFFPBOAOLQAJV-SUYBPPKGSA-N,68666.0,This molecule is a semisynthetic 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.,CHEMBL1908354,,
[C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][S][C][C][=Branch2][Ring1][=C][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][Ring1][#Branch1][C][S][C][S][C][Branch1][C][C][=N][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(N)C(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4sc(C)nn4)c5ccccc5,0,AMMYEZPDRKXESR-UHFFFAOYSA-N,179697.0,"This molecule is the cephem double ester prodrug of cefcanel, a semisynthetic third-generation cephalosporin with antibacterial activity. Cefcanel daloxate is hydrolyzed in the intestinal lumen and in the gut wall by esterases to form the active metabolite cefcanel. Cefcanel 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.",,Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)C(NC(=O)C(OC(=O)C(C)N)c4ccccc4)C3SC2)s1,
[C][C][/C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][N][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CC/C=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3csc(N)n3,0,HJJRIJDTIPFROI-NVKITGPLSA-N,6436055.0,"This molecule is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.",CHEMBL582912,,
[C][O][C][C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][Ring1][=N][\O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][Branch1][C][O][=O],COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N\O)/c3csc(N)n3)C2=O)C(O)=O,0,HOGISBSFFHDTRM-GHXIOONMSA-N,9571072.0,"This molecule is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.",CHEMBL2104469,,
[N][C][S][C][=C][Branch1][Ring2][N][=Ring1][Branch1][\C][=Branch1][Ring1][=N][\O][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][=C],Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0,RTXOFQZKPXMALH-GHXIOONMSA-N,6915944.0,This molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.,CHEMBL927,,
[C][O][\N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][\C][=C][/C][S][C][=N][C][=Ring1][Branch1][C][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO\N=C(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C/c3scnc3C)\c4csc(N)n4,0,KMIPKYQIOVAHOP-JZYNXJEQSA-N,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,
[C][C][=C][Branch2][Ring2][=Branch2][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C2=O)C(O)=O,0,RULITNAIJFZYLO-UEKVPHQBSA-N,,,,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)c(Cl)c3)C2SC1,
[C][O][/N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C)/c3csc(N)n3,0,MQLRYUCJDNBWMV-GHXIOONMSA-N,5487888.0,"This molecule is a cephalosporin compound having methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a cephalosporin antibiotic active against Neisseria gonorrhoeae.",CHEMBL2103764,,
[O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][S][C@@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring1][=C][C][S][C][NH1][N][=C][N][=Ring1][Branch1],OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4,0,UQWYUAURRDNBKR-BXUZGUMPSA-N,,,CHEMBL2104172,,
[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Ring1][O][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][N][N][C][=Branch1][C][=O][C][S][\C][=C][/C][#N][C][Ring1][#C][=O][C][Branch1][C][O][=O],Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C/C#N)C3=O)C(O)=O,0,JXHWKLWIYBATLL-GMIKGCRTSA-N,6506972.0,"cid is 6506972,compound_name is (6R,7R)-7-[[2-[(E)-2-cyanoethenyl]sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,cid_paras is 6506972,Molecular_Weight is 453.5,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 8,Exact_Mass is 453.03476551,Monoisotopic_Mass is 453.03476551,Topological_Polar_Surface_Area is 230,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 811,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3989734,,
[N][C][S][C][=C][Branch1][Ring2][N][=Ring1][Branch1][\C][=Branch1][=Branch2][=N][\O][C][C][Branch1][C][O][=O][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][=C],Nc1scc(n1)\C(=N\OCC(O)=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0,OKBVVJOGVLARMR-QSWIMTSFSA-N,5362065.0,"This molecule is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.",CHEMBL1541,,
[C][O][/N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4,0,HJJDBAOLQAWBMH-YCRCPZNHSA-N,9570757.0,"This molecule is a third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has a role as an antibacterial drug. It is a conjugate acid of a cefmenoxime(1-).",CHEMBL1201224,,
[C][O][C@][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][S][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C],CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0,SNBUBQHDYVFSQF-HIFRSBDPSA-N,42008.0,"This molecule is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-).",CHEMBL1201195,,
[C][O][C@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C@@H1][Branch1][C][N][C][Branch1][C][O][=O][C@H1][S][C][C][=Branch1][P][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C],CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0,JSDXOWVAHXDYCU-VXSYNFHWSA-N,71141.0,"This molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a cephamycin and a member of tetrazoles. It is a conjugate acid of a cefminox(1-).",CHEMBL1276342,,
[C][O][\N][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][S][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][=C][Branch1][C][C][N][=Ring1][#Branch2][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3sc(CC(O)=O)c(C)n3)/c4csc(N)n4,0,XDZKBRJLTGRPSS-ZSKFQXOHSA-N,,,CHEMBL1619431,,
[O][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][SH0][Branch1][C][O][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S](O)(=O)=O)c4ccccc4,0,DYAIAHUQIPBDIP-UJBKNGIVSA-N,43594.0,"This molecule is a cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefonicid(2-).",,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12,
[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][O][=O],NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4CC(O)=O,0,SLAYUXIURFNXPG-CRAIPNDOSA-N,43507.0,"This molecule is a second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species. It has a role as an antibacterial drug.",CHEMBL1201046,,
[C][O][C@][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][\C][Branch1][Ring2][S][Ring1][Ring2][=C][Branch1][=Branch1][\C][Branch1][C][N][=O][C][Branch1][C][O][=O][C@H1][S][C][C][=Branch1][P][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C],CO[C@]1(NC(=O)C2S\C(S2)=C(\C(N)=O)C(O)=O)[C@H]3SCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,0,SRZNHPXWXCNNDU-RHBCBLIFSA-N,53025.0,"This molecule is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).",,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,
[C][N][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Ring1][S][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring1][S][=O][C][Branch1][C][O][=O],CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O,0,QYQDKDWGWDOFFU-IUODEOHRSA-N,43708.0,"This molecule is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.",CHEMBL1296,,
[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring2][#Branch2][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][=O],CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(O)=O,0,OCLRGULJISNUQS-OXQOHEQNSA-N,65798.0,"This molecule is a semi-synthetic, first-generation cephalosporin with bactericidal activity against penicillin-resistant strains of S. aureus.",CHEMBL2107707,,
[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Branch1][#Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N][=O][C][Branch1][C][O][=O],Cn1nnnc1SCC2=C(N3[C@H](SC2)C(NC(=O)[C@H](NC(=O)C4=CNC(=CC4=O)C)c5ccc(O)cc5)C3=O)C(O)=O,0,PWAUCHMQEXVFJR-JIUDAOPXSA-N,,,,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1,
[Na+1].[C][O][C][C][=C][Branch2][Ring2][#Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][/O][C][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][O-1][=O],[Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\c3csc(N)n3)C2=O)C([O-])=O,0,JNMXSNGAMPXCDR-XYNKDNFRSA-M,,,,COCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1.[Na+],
[O].[C][/C][=C][/C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][Branch1][C][O][=O],O.C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O,0,ALYUMNAHLSSTOU-CIRGZYLNSA-N,6436628.0,"This molecule is an E-isomer of a semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. Cefprozil'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, cefprozil inhibits bacterial septum and cell wall synthesis formation.",CHEMBL5314373,,
[C][C][=C][Branch2][Ring2][#Branch2][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][C][C][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(O)=O,0,QFTZCQVZVRVDTD-DNVCBOLYSA-N,,,CHEMBL2104140,,
[C][O][C][=C][Branch2][Ring2][C][N][C][Branch1][Branch1][S][C][Ring1][=Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O,0,QBHQOFVJNUQDCO-UHFFFAOYSA-N,,,,COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1,
[C][C][=C][Branch2][Ring2][=C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][N][SH0][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][=O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(N[S](C)(=O)=O)c3)C2=O)C(O)=O,0,OFKRKCHCYWQZLY-XHBSWPGZSA-N,68718.0,This molecule is a semisynthetic 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.,CHEMBL2375142,,
[C][O][/N][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][N][N][=N][C][Branch1][C][C][=N][Ring1][=Branch1][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cn3nnc(C)n3)/c4csc(N)n4,0,XSPUSVIQHBDITA-RKYNPMAHSA-N,6537431.0,"This molecule is a cephalosporin compound having (5-methyl-2H-tetrazol-2-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic.",CHEMBL2105953,,
[O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][S][C@@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring1][=C][C][S][C][S][C][=N][N][=Ring1][Branch1],OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N12)CSc4scnn4,0,DZMVCVMFETWNIU-LDYMZIIASA-N,65755.0,"This molecule is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.",CHEMBL1697829,,
[O].[O].[N][C][S][C][=C][Branch1][Ring2][N][=Ring1][Branch1][\C][=Branch1][Branch2][=C][\C][C][Branch1][C][O][=O][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O],O.O.Nc1scc(n1)\C(=C\CC(O)=O)C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(O)=O,0,SSWTVBYDDFPFAF-DKOGRLLHSA-N,5282241.0,This molecule is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.,CHEMBL1200985,,
[C][O][/N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC(=O)c3occc3)/c4csc(N)n4,0,ZBHXIWJRIFEVQY-IHMPYVIRSA-N,6328657.0,"This molecule is a third generation cephalosporin antibiotic, first described in 1987, and now used in veterinary medicine. It is marketed by pharmaceutical company Zoetis as Excenel, and is the active ingredient in that company's Specramast LC (lactating cow formula) product. It is resistant to hydrolysis by beta-lactamase, and has activity against both Gram-positive and Gram-negative bacteria. E. coli strains resistant to ceftiofur have been reported. The metabolite desfurolyceftiofur also has antibiotic activity, consequently the two compounds are measured together to monitor for antibiotic activity in the milk.",CHEMBL222913,,
[C][O][/N][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][\C][=C][\S][C][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)/c4csc(N)n4,0,WJXAHFZIHLTPFR-JLRJEBFFSA-N,6537430.0,"This molecule is a cephalosporin compound having (E)-2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.",CHEMBL2106102,,
[C][O][/N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch1][S][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][SH0][Ring1][=N][=O][C][Branch1][C][O][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(C)=O)C[S]2=O)C(O)=O)/c3csc(N)n3,0,MMQXRUYUBYWTDP-LNXFEASCSA-N,,,CHEMBL2104178,,
[C][O][/N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)/c3csc(N)n3,0,NNULBSISHYWZJU-LLKWHZGFSA-N,6533629.0,"This molecule is a parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has a role as an antibacterial drug. It is a conjugate acid of a ceftizoxime(1-).",CHEMBL528,,
[C][O][/N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][C][=O][/C][O][C][=C][C][=Ring1][Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)/c3occc3,0,YBHZVPYSEUQIII-DYJQDLSISA-N,152490311.0,"cid is 152490311,compound_name is (6R)-3-(acetyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,cid_paras is 152490311,Molecular_Weight is 423.4,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 423.07363568,Monoisotopic_Mass is 423.07363568,Topological_Polar_Surface_Area is 173,""Unit"":""â«Â²"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 796.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2104152,,
[C][O][/N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch2][Ring1][#Branch2][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][C][O][C][Branch1][C][N][=O][/C][O][C][=C][C][=Ring1][Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(C)=O)COC(N)=O)/c3occc3,0,KEJCWVGMRLCZQQ-YJBYXUATSA-N,6321416.0,This molecule is a cephalosporin.,CHEMBL1095930,,
[C][O][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=N][/O][C][\C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][Ring1][P],COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@@H]2[C@H](NC(=O)C(=N/OC)\c3occc3)C(=O)N12,0,NOLZZVIBJDYGRW-INGDDEQFSA-N,,,,COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CSC2C(NC(=O)C(=NOC)c3ccco3)C(=O)N12,
[C][O][/N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][S][N][=N][C][=Ring1][Branch1][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3snnc3)/c4csc(N)n4,0,CXHKZHZLDMQGFF-ZSDSSEDPSA-N,6336505.0,This molecule is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-).,CHEMBL1689069,,
[Na+1].[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][C][Ring1][N][=O][C][Branch1][C][O-1][=O],[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C([O-])=O,0,GXCRUTWHNMMJEK-CSDGMEMJSA-M,23668837.0,This molecule is an organic molecular entity.,,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CC#N)C2SC1.[Na+],
[O].[O].[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O],O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0,KURFSUDYQUKEJZ-SBMYYUOMSA-N,,,,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1.O.O,
[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][N][C][Branch1][C][O][=O][C][Ring1][P][=O][C][Branch1][C][O][=O],CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O,0,HOKIDJSKDBPKTQ-GLXFQSAKSA-N,65536.0,This molecule is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).,CHEMBL482858,,
[C][C][=Branch1][C][=O][O][C][C][=C][Branch2][Ring1][=N][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][O][=O],CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O,0,XIURVHNZVLADCM-IUODEOHRSA-N,6024.0,"This molecule is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).",CHEMBL617,,
[C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@][Branch1][C][O][C@@H1][Branch2][Ring1][P][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=O][C@@H1][Branch1][C][N][C][Ring2][Ring1][#Branch2][=O],CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)C1=O,0,LUYXWZOOMKBUMB-ONJZCGHCSA-N,71402.0,This molecule is a natural product found in Amycolatopsis sulphurea with data available.,,CC(=O)C1=C(O)C2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)CC2C(N)C1=O,
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][=C][Branch1][C][C][O][O][C],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,0,AGOYDEPGAOXOCK-KCBOHYOISA-N,84029.0,This molecule is a semisynthetic macrolide antibiotic used for a wide variety of mild-to-moderate bacterial infections. This molecule has been linked to rare instances of acute liver injury that can be severe and even fatal.,CHEMBL1741,,
[C][C][C][C@@H1][C][C@H1][Branch1][Branch2][N][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O,0,KDLRVYVGXIQJDK-NOWPCOIGSA-N,29029.0,"This molecule is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It is functionally related to a lincomycin.",CHEMBL376185,,
[C][C][C][C@@H1][C][C@H1][Branch1][Branch2][N][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][#Branch2][O][PH0][Branch1][C][O][Branch1][C][O][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O],CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]2O,0,UFUVLHLTWXBHGZ-KUWMELJBSA-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,
[C][O][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(Cl)c(Cl)c3,0,JKXQBIZCQJLVOS-GSNLGQFWSA-N,71807.0,"This molecule is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.",CHEMBL2106548,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Ring1][=N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][Branch2][=C][Branch1][C][/O][N][C][O][C][Ring2][Ring1][#C][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCO)C1=O,0,BXVOHUQQUBSHLD-XCTBDMBQSA-N,,,,CN(C)C1C(=O)C(=C(O)NCO)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O,0,HGBLNBBNRORJKI-WCABBAIRSA-N,19003.0,This molecule is a penicillin. It has a role as an antibacterial drug.,CHEMBL1200356,,
[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,0,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][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch2][#Branch1][C][=C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][=N][=O][C][Branch1][C][C][C][C][Ring2][Ring2][N][=N][C][Ring2][Branch1][Branch1][=Ring2][Ring2][S][N][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][#Branch1][=Branch1][=O],CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)C4=Nc23)N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O,0,RJURFGZVJUQBHK-UHFFFAOYSA-N,2019.0,"This molecule appears as bright red rhomboid prisms or red powder. (NTP, 1992)",CHEMBL427947,,7620.0
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch2][Ring1][#C][=C][Ring1][N][C][=Branch1][C][=O][C@][Ring1][P][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][#Branch2][=O][O],CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0,KTIOJFRKELBUDC-IKGWGOLOSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(O)C3CC12,
[C][C][O][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring2][Ring1],CCOC(OCC)C(=O)OCC(=O)C1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1,0,XZSRRNFBEIOBDA-UHFFFAOYSA-N,6917660.0,"This molecule is a semi-synthetic derivative of the anthracycline antineoplastic antibiotic daunorubicin. This molecule intercalates into DNA and interacts with topoisomerase II, thereby inhibiting DNA replication and repair and RNA and protein synthesis. This agent also produces toxic free-radical intermediates and interacts with cell membrane lipids causing lipid peroxidation. This molecule is less toxic than daunorubicin.",,CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,
[N][C][C][C][C][C][Branch1][C][N][C][Branch1][Ring2][O][Ring1][#Branch1][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O],NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O,0,JJCQSGDBDPYCEO-UHFFFAOYSA-N,,,CHEMBL114597,,
[C][C][O][N][=C][Branch2][Ring2][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,0,YFAGHNZHGGCZAX-JKIFEVAISA-N,18381.0,"This molecule is an oral, second generation penicillin antibiotic that is used to treat bacterial infections caused by penicillinase-resistant staphylococci. This molecule has been linked to rare instances of clinically apparent, idiosyncratic liver injury.",CHEMBL893,,
[C][N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][=C][O][C@@H1][Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C@H1][Branch1][C][O][C@H1][Ring1][=N][N][=C][Branch1][C][N][N],CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N,0,ASXBYYWOLISCLQ-ZCTIVXDHSA-N,6602480.0,This molecule is a natural product found in Streptomyces albidoflavus with data available.,CHEMBL4303790,,
[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C],COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2,0,GZSOSUNBTXMUFQ-YFAPSIMESA-N,5281613.0,"This molecule is a disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and an anti-inflammatory agent. It is a glycosyloxyflavone, a rutinoside, a disaccharide derivative, a monomethoxyflavone and a dihydroxyflavanone. It is functionally related to a diosmetin.",CHEMBL231884,,
[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0,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][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][Ring1][=C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Ring2][Branch1][C][C],CCC(=O)O[C@H]1[C@@H](C)[C@@H](C)OC(=O)C(C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)C(C)C[C@@]4(CO4)C(=O)[C@@H]1C,0,HYQJLIGADHPYIR-GDWAXFKXSA-N,,,,CCC(=O)OC1C(C)OC(OC2C(C)C(=O)OC(C)C(C)C(OC(=O)CC)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)CC1OC,
[O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Ring2][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][O],OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,0,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][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@@H1][N][C@@H1][Branch1][#Branch1][C][O][C][C][O][C][O][C@H1][Branch1][Branch1][C@H1][Ring1][N][C][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O,0,WLOHNSSYAXHWNR-DWIOZXRMSA-N,6473883.0,"This molecule is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug.",CHEMBL1237072,,
[C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][Ring2][Ring2][#Branch2][=O][C][Ring2][Ring1][#C][Branch1][C][C][C][C],CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,0,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,148124.0,"This molecule is an antineoplastic agent that has a unique mechanism of action as an inhibitor of cellular mitosis and that currently plays a central role in the therapy of many solid tumors including breast and lung cancer. This molecule therapy is frequently associated with serum enzyme elevations which are usually transient and mild, but more importantly has been linked to rapid onset, severe hypersensitivity reactions that can be associated with acute hepatic necrosis, liver failure and death.",CHEMBL92,,
[C][C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][\C][=C][\C][=C][Branch1][C][/C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][O][C][Branch2][Ring1][=N][\C][=C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][Branch1][C][C][C][=C][C][Ring1][Branch2][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O][C][Branch1][C][O][O][C][Branch1][=Branch1][\C][=C][\C][=C][\C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring2][O][O][C][O][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][O][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring1][#Branch2][O][C][C][Branch1][Ring1][O][C][C][Ring2][Ring1][=Branch1][O][C][Ring2][Ring2][=Branch1][O],CCC(C(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O,0,UKJUBQQKUQHKQI-OUYMVFBDSA-N,,,,CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)n(C)ccc3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C,
[ClH0].[C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2],[Cl].CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,0,PUPBFQZWCCTWRZ-MRFSYGAJSA-N,,,,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.[Cl],
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O,0,RPBAFSBGYDKNRG-NJBDSQKTSA-N,71392.0,"This molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It is functionally related to an ampicillin.",CHEMBL2104266,,
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][C@@H1][Branch2][#Branch1][Branch2][C][\C][=C][Branch1][C][C][\C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][=Branch2][Ring1][Ring1][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][=C][C@][/-Ring1][=N][Ring1][#Branch2][O][C][O][Ring2][Branch1][Branch2].[C][O][C@H1][C][C][Branch1][#Branch2][O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][O][O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch1][#Branch1][C][C@@H1][Ring1][#Branch1][O][C][O][C@H1][C@@H1][Branch1][C][C][/C][=C][/C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][=Branch2][Branch1][=Branch2][=C][C@@H1][Branch2][Ring2][N][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][Branch2][C][\C][=C][/-Ring2][Ring1][Branch2][C][O][C@@][Branch2][Ring1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][C@][/-Ring2][Ring1][S][Ring2][Ring1][=N][O][C],CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2.CO[C@H]8CC(O[C@@H](C)[C@@H]8O)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]/%10[C@@H](C)/C=C/C=C/%11CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)OC%13C[C@@H](C\C=C%10C)O[C@@]%14(CC[C@H](C)[C@H](O%14)C(C)C)C%13)[C@]%11%12O)C,0,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][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@@][Branch1][C][O][Branch2][Ring2][#Branch2][C][C@@H1][Branch1][S][O][C][C][C][Branch1][C][N][C][C][Branch1][C][C][O][Ring1][Branch2][C][=Ring1][S][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][S][=Ring2][Ring1][N][C][=Branch1][C][=O][C][O],COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0,ITSGNOIFAJAQHJ-HSWQBPGTSA-N,152036.0,"This molecule is a synthetic derivative of the anthracycline antineoplastic antibiotic doxorubicin with potential antineoplastic activity. This molecule intercalates into DNA and inhibits topoisomerase II, thereby inhibiting DNA replication and ultimately, interfering with RNA and protein synthesis. This agent exhibits less cardiotoxicity than the parent antibiotic doxorubicin, but may cause more severe myelosupression compared to other compounds within the anthracycline class.",,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)CC(C)O1,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][#Branch1][C][=C][Branch1][C][/O][N][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][N][C][Branch1][C][/O][=C][C][=Branch1][C][=O][C@H1][Branch2][Ring2][=C][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][/-Ring2][Ring1][=Branch2][=O][N][Branch1][C][C][C][C][Ring2][=Branch1][Ring2][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN(C)CCN(C)CNC(/O)=C/5C(=O)[C@H]([C@@H]6C[C@H]7C(=C(O)c8c(O)cccc8[C@@]7(C)O)C(=O)[C@]6(O)C5=O)N(C)C)C1=O,0,VZQTVOOSWCIUBO-YRTNWDNRSA-N,,,,CN(CCN(C)CNC(O)=C1C(=O)C(N(C)C)C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C1=O)CNC(O)=C1C(=O)C(N(C)C)C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C1=O,
[C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCNCC(O)c1cccc(O)c1,0,SQVIAVUSQAWMKL-UHFFFAOYSA-N,3306.0,This molecule is a member of phenols.,CHEMBL86882,,
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][=Branch2][=C][Branch1][S][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][C],CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,0,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][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0,VZPPEUOYDWPUKO-MQWDNKACSA-N,71107.0,This molecule is a dipeptide.,CHEMBL2106298,,
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][C][N][Ring1][Branch1],CC(C)c1ccccc1OCC2=NCCN2,0,GFYSWQDCHLWRMQ-UHFFFAOYSA-N,71899.0,This molecule is an alkylbenzene.,CHEMBL14012,,
[C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0,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][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C@H1][Ring2][Ring1][P][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0,BSIJLJGDLNRGBY-NXWNEQKCSA-N,10460097.0,"cid is 10460097,compound_name is (2R,5S,6S)-6-[[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,cid_paras is 10460097,Molecular_Weight is 546.0,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 545.1387345,Monoisotopic_Mass is 545.1387345,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 916,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",CHEMBL4594226,,
[Na].[C][O][C@][Branch1][S][N][C][=Branch1][C][=O][C][S][C][Branch1][C][F][Branch1][C][F][F][C@H1][O][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O],[Na].CO[C@]1(NC(=O)CSC(F)(F)F)[C@H]2OCC(=C(N2C1=O)C(O)=O)CSc3nnnn3CCO,0,CTNIKAMVZWCIOQ-OJMBIDBESA-N,,,,COC1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21.[Na],
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,XOEUHCONYHZURQ-HNUBZJOYSA-N,71260.0,"This molecule is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It is functionally related to an erythromycin A.",CHEMBL2106403,,
[C][C@@H1][Branch1][C][O][C@@H1][C@H1][S][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][O][=O][C@H1][C][C][C][O][Ring1][Branch1],C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3,0,HGGAKXAHAYOLDJ-FHZUQPTBSA-N,65894.0,This molecule is a faropenem. It is a conjugate acid of a 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate.,CHEMBL556262,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][=C][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring1][O][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3occc3)c4ccc(O)cc4)C(=O)N2[C@H]1C(O)=O,0,BWENFVHXWNVVGN-CYJAXWMASA-N,20055356.0,"cid is 20055356,compound_name is Fumoxicillin,cid_paras is 20055356,Molecular_Weight is 443.5,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 443.11510657,Monoisotopic_Mass is 443.11510657,Topological_Polar_Surface_Area is 158,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 766,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,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",,CC1(C)SC2C(NC(=O)C(N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2C1C(=O)O,
[C][C][Branch1][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],CC(C)CC(OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,0,FRUAVHAXMXYUGM-XQERAMJGSA-N,,,,CC(C)CC(OC(=O)c1ccco1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,
[C][C@@H1][C@H1][Branch1][C][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C@H1][Branch1][C][O][C][C@H1][\C][Branch1][P][C@H1][Branch1][Branch2][C][C@][Ring1][O][Ring1][Branch1][C][O][C][Branch1][C][C][=O][=C][Branch1][=Branch2][/C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=O],C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O,0,IECPWNUMDGFDKC-MZJAQBGESA-N,3000226.0,"This molecule is a steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has a role as a protein synthesis inhibitor, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an Escherichia coli metabolite. It is a 3alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a sterol ester, a steroid acid, an alpha,beta-unsaturated monocarboxylic acid and a steroid antibiotic. It is a conjugate acid of a fusidate. It derives from a hydride of a 5alpha-cholestane.",CHEMBL374975,,
[C][N][C][Branch1][C][C][C][C][C][C][Branch1][C][N][C][Branch1][Ring2][O][Ring1][#Branch1][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][Ring1][N][C][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O],CNC(C)C1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O,0,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][O][/N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][C][C][N][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(C(=O)N[C@H]1[C@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)/c2csc(N)n2,0,QPWVHJDIDXILDG-SSUKDTCJSA-N,,,CHEMBL2107413,,
[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][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][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][=C][C][C][C][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][C][C][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,0,IUAYMJGZBVDSGL-UHFFFAOYSA-N,,,CHEMBL3184240,,
[C][C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][N][Branch2][Ring1][=Branch2][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][#C][F][C][C][C][Ring1][Ring1],CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4,0,AIJTTZAVMXIJGM-UHFFFAOYSA-N,72474.0,"This molecule is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL583,,
[C][N][Branch1][C][C][C][C][C][C][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][Ring1][O][=C][Branch1][C][/O][N][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=N][N][=C][Branch1][C][N][N][C][Ring2][Ring2][=Branch2][=O],CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CC5)C(=N)N=C(N)N)C1=O,0,UYIXHPWAILKBJS-PLRJNAJWSA-N,,,,CN(C)C1C(=O)C(=C(O)NCN2CCN(C(=N)N=C(N)N)CC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][C][Branch1][C][C][N][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)N[C@@H](C(=O)N1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4,0,DXVUYOAEDJXBPY-NFFDBFGFSA-N,443387.0,This molecule is a penicillin. It has a role as an antibacterial drug. It is a conjugate acid of a hetacillin(1-).,CHEMBL1201116,,
[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],CC(Cc1ccccc1)NO,0,LPZRPPBVFGJUOJ-UHFFFAOYSA-N,,,,CC(Cc1ccccc1)NO,
[C][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNC(C)C(O)c1ccc(O)cc1,0,OXFGTKPPFSCSMA-UHFFFAOYSA-N,,,CHEMBL30400,,
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1],CC1=CC(=O)Oc2cc(O)ccc12,0,HSHNITRMYYLLCV-UHFFFAOYSA-N,5280567.0,"This molecule appears as colorless crystals. Insoluble in water. (NTP, 1992)",CHEMBL12208,,
[C][C@@H1][O][C@H1][Branch1][#Branch2][C][C@H1][Branch1][C][N][C@@H1][Ring1][#Branch1][O][O][C@H1][C][C@@][Branch1][C][O][Branch2][Ring2][=Branch1][C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C][C][Branch1][C][C][=O],C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O,0,XDXDZDZNSLXDNA-TZNDIEGXSA-N,42890.0,"This molecule is a monosaccharide derivative, an anthracycline antibiotic and a deoxy hexoside. It derives from a hydride of a tetracene.",CHEMBL1117,,
[O].[C][C@H1][Branch1][C][O][C@@H1][C@H1][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][O][=O][S][C][C][N][=C][N],O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN,0,GSOSVVULSKVSLQ-XMCAPODCSA-N,,,,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)CC12.O,
[C][N][C][C][Branch1][C][O][C][Branch1][#Branch2][O][C][C][Ring1][#Branch1][Branch1][C][C][O][O][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][N][C][C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N],CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,0,UDIIBEDMEYAVNG-UHFFFAOYSA-N,,,CHEMBL143422,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O,0,CHEBXWARWMFQKF-MBNYWOFBSA-N,,,CHEMBL2104886,,
[C][O][C@H1][C@@H1][Branch2][#Branch1][#Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][/C][=C][/C][=C][/C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring2][C][C][=O][C@@H1][Ring2][Ring1][#Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring1][Branch2][O][N][Branch1][C][C][C][O][C][Branch1][C][C][=O],CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O,0,XJSFLOJWULLJQS-NGVXBBESSA-N,5282165.0,"This molecule is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside.",CHEMBL224436,,
[C][C][=C][Branch2][Ring2][=C][C][O][C][=Branch1][C][=O][C@@H1][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][O][C][=Branch1][C][=O][O][Ring2][Ring1][#C],CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)OC(=O)O1,0,ZKUKMWMSYCIYRD-ZXFNITATSA-N,65646.0,"This molecule is a penicillanic acid ester that is the (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a ketene acetal. It is functionally related to an ampicillin.",CHEMBL3580454,,
[C][N][C][C][C@@H1][Branch1][C][O][C@@H1][C][C@@H1][Branch1][Branch1][C][N][Ring1][Branch1][S][C][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][Branch1][C@H1][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],CNCC[C@@H](O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(O)=O,0,PZLOCBSBEUDCPF-YJIVIRPOSA-N,216262.0,"This molecule is a broad-spectrum, carbapenem antibiotic with bactericidal activity. This molecule binds to penicillin binding proteins (PBPs) located on the bacterial cell wall, thereby inhibiting the final transpeptidation step in the synthesis of peptidoglycan, an essential component of the bacterial cell wall. This inhibition weakens the bacterial cell wall and leads to lytic cell death in a wide range of Gram-positive and Gram-negative aerobic and anaerobic pathogens.",CHEMBL3989459,,
[C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@][Branch1][C][O][Branch2][Branch1][=N][C][C@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][P][C][=Ring2][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=Ring2][Ring2][Branch1][C][=Branch1][C][=O][C][O],COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0,HROXIDVVXKDCBD-ZUWKMVCBSA-N,68897.0,"This molecule is an N-L-leucyl prodrug of the anthracycline doxorubicin, with antineoplastic activity. This molecule is converted to its active form doxorubicin in or on tumor cells by hydrolytic enzymes.",CHEMBL3989596,,
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][Branch1][C][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][\C][=Branch1][Ring2][=N][/O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][P][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O,0,HPZGUSZNXKOMCQ-IHVPCWAGSA-N,9570610.0,"cid is 9570610,compound_name is Erythromycin A 9-methoxime,cid_paras is 9570610,Molecular_Weight is 763.0,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 8,Exact_Mass is 762.48779029,Monoisotopic_Mass is 762.48779029,Topological_Polar_Surface_Area is 198,""Unit"":""Ų"",Heavy_Atom_Count is 53,Formal_Charge is 0,Complexity is 1230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 9,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,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(=NOC)C(C)C(O)C1(C)O,
[C][C][C][C][C][C][Branch1][Branch2][N][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][O][C][Branch1][Ring1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,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,
[O].[N][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],O.N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,0,GPYKKBAAPVOCIW-HZKXUOCSSA-N,60746.0,This molecule is an organic molecular entity.,,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1.O,
[C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][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][NH1][N][=N][Ring1][Branch1],CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4,0,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,,
[Cl-1].[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Ring1][=N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][\O][C][Ring2][Ring1][=N][=O].[H+1],[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+],0,RRXOSDMYCQSQHB-FFGCLPGYSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.[Cl-].[H+],
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C@H1][Ring2][Ring1][C][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O,0,BWWVAEOLVKTZFQ-NTZNESFSSA-N,36273.0,"This molecule is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent.",CHEMBL356512,,
[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(CN(C)C)OC(C)(c1ccccc1)c2ccc(Cl)cc2,0,WILANEPAIMJUCP-UHFFFAOYSA-N,3045406.0,This molecule is a diarylmethane.,CHEMBL2105171,,
[C][C][O][C][Branch1][#Branch2][C][C][Branch1][C][N][C][Ring1][#Branch1][O][O][C][C][C][Branch1][C][O][Branch2][Ring2][=Branch1][C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C][C][=Branch1][C][=O][C][O],CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,0,XVXGYZFARCOVHS-UHFFFAOYSA-N,498156.0,This molecule is a demethoxy derivative of doxorubicin with antineoplastic activity.,CHEMBL1997266,,
[O].[O].[O].[C][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][S][C@@H1][C][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],O.O.O.C[C@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C,0,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][Branch1][C][C][S][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][Ring2][Ring1][Branch1][C][Branch1][C][O][=O],CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O,0,FZECHKJQHUVANE-UHFFFAOYSA-N,,,CHEMBL1619690,,
[C][N][Branch1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C@@H1][C][=Branch1][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch2][Ring1][S][=C][Ring1][N][C][=Branch1][C][=O][C@][Ring2][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][O][=O][O],CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0,GLFJCEVWKWQSJP-ISFNZQQKSA-N,,,,C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C12,
[C][N][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CNC(C)C(=O)c1ccc(OC)cc1,0,MQUIHBQDYYAEMH-UHFFFAOYSA-N,,,CHEMBL2106893,,
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,0,RJQXTJLFIWVMTO-TYNCELHUSA-N,6087.0,"This molecule is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).",CHEMBL575,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0,YPBATNHYBCGSSN-VWPFQQQWSA-N,656511.0,This molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).,CHEMBL1731,,
[C][O][C][C][=Branch1][C][=O][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][Branch1][C][C][C],COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C,0,HBNPJJILLOYFJU-VMPREFPWSA-N,60663.0,This molecule is a member of tetralins. It has a role as a T-type calcium channel blocker.,CHEMBL45816,,
[C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][\C][=C][\C][=C][/C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=O][C][Branch2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][N][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][Ring1][=C][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring1][=Branch1][O][N][Branch1][C][C][C][C][Ring2][Branch1][C][O][C],CCC(=O)OC1CC(=O)OC(C)C\C=C\C=C/C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C)C1OC,0,DMUAPQTXSSNEDD-ZZHFWOCQSA-N,6436158.0,This molecule is a natural product found in Streptomyces fradiae and Streptomyces mycarofaciens with data available.,,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,
[C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C3CC(=O)CCN3C(=O)C(Cc4ccc(cc4)N(C)C)N(C)C(=O)C5CCCN5C1=O)c6ccccc6,0,YGXCETJZBDTKRY-UHFFFAOYSA-N,14974.0,This molecule is a natural product found in Streptomyces virginiae and Streptomyces pristinaespiralis with data available.,,CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,
[C][C][C][C][C][C][C][N][C][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C][O][C][Branch1][Ring1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O,0,UFFIWDQGZCWMIU-UHFFFAOYSA-N,,,,CCCCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1,
[C][O][C@@][C@H1][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][N][N][Ring1][#Branch2][C][C@@H1][N][C@H1][Ring1][=C][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][C][N][C][Ring1][=N][=O][C],CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C,0,NWIBSHFKIJFRCO-WUDYKRTCSA-N,5746.0,"This molecule appears as blue-violet crystals. Used as an anti-tumor antibiotic complex. (EPA, 1998)",CHEMBL105,,
[C][O][C@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][O][C][C][=Branch1][P][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C],CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,0,JWCSIUVGFCSJCK-CAVRMKNVSA-N,47499.0,This molecule is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.,CHEMBL74632,,
[N][C][C@H1][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0,SYJXFKPQNSDJLI-HKEUSBCWSA-N,72392.0,"This molecule is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).",CHEMBL427409,,
[C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C][=Branch1][#Branch1][=C][C][C@H1][Ring1][=Branch1][N][C][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O],CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O,0,CIDUJQMULVCIBT-MQDUPKMGSA-N,441306.0,"This molecule is a semisynthetic 1-N-ethyl derivative of sisomycin, an aminoglycoside antibiotic with action similar to gentamicin, but less ear and kidney toxicity. This molecule inhibits protein synthesis in susceptible organisms by binding to the bacterial 30S ribosomal subunit and interfering with mRNA binding and the acceptor tRNA site. The bactericidal effect of netilmiicin is not fully understood.",CHEMBL1572,,
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring2][O][=C][Branch2][Ring1][Ring1][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][Branch1][C][O-1][=O][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C,0,ZBBHBTPTTSWHBA-UHFFFAOYSA-N,4474.0,"This molecule is a second generation calcium channel blocker used in the treatment of hypertension and stable angina pectoris. Nicardipene therapy has been associated with a low rate of transient serum enzyme elevations, but has not been linked convincingly to instances of clinically apparent liver injury with jaundice.",CHEMBL1484,,
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][#Branch2][=C][Branch1][P][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][O-1][=O][C][=Branch1][C][=O][O][C][C],COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C,0,HYIMSNHJOBLJNT-UHFFFAOYSA-N,4485.0,"This molecule appears as odorless yellow crystals or powder. Tasteless. (NTP, 1992)",CHEMBL193,,
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][Ring1][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][Branch1][C][O-1][=O][C][=Branch1][C][=O][O][C][C],CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C,0,PVHUJELLJLJGLN-UHFFFAOYSA-N,4507.0,"This molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and a geroprotector. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.",CHEMBL475534,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C][C][=C][Branch2][Ring2][=N][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch2][Ring1][#C][=C][Ring1][O][C][=Branch1][C][=O][C@][Ring1][S][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=Branch1][=C][Branch1][C][N][/O][C][Ring2][Ring1][=Branch2][=O][O][N+1][Branch1][C][O-1][=O],CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O)[N+]([O-])=O,0,UOXHDKGEXXQYMO-DPVRRCEMSA-N,,,,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4CC3CC12,
[C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][=N][=C][Branch1][C][O][O][C][Ring1][Branch2][=C][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=O)C(=C(O)Oc3c2C)NC(=O)c4ccc(O)c(CC=C(C)C)c4)OC1(C)C,0,DYYIUCVAQGRACE-KGSXXDOSSA-N,,,,COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,
[C][O][C][C][C][Branch1][#Branch2][O][C][Branch1][C][C][C][Ring1][#Branch1][O][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][Branch1][C][Ring1][#Branch1][O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][C],COC1CC(OC(C)C1O)O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C,0,RZPAKFUAFGMUPI-UQXMPEMXSA-N,,,,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,
[C][C][Branch1][C][C][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][NH1+1][Ring1][#Branch1][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC1(C)NC(C(=O)[NH+]1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccc(O)cc4,0,MFSKHDSIPVDCDE-XQERAMJGSA-O,,,,CC1(C)SC2C([NH+]3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2C1C(=O)O,
[C][O][\N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][Branch2][O][C][C][Branch1][C][O][=O][C][Ring1][#Branch2][=O][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2,0,FJKOYBHMMTVFHK-XERFEERDSA-N,9571070.0,"cid is 9571070,compound_name is 2-[(2S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid,cid_paras is 9571070,Molecular_Weight is 357.35,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 7,Exact_Mass is 357.07430439,Monoisotopic_Mass is 357.07430439,Topological_Polar_Surface_Area is 185,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 558,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CON=C(C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1,
[C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][O][C][C@@][Ring1][Ring2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][=C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=N][=C][Ring2][Branch1][=Branch1][C][Ring2][Ring1][N][Branch1][C][C][C][C],CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,0,RCINICONZNJXQF-VAZQATRQSA-N,441276.0,"This molecule is a natural product found in Taxus wallichiana, Taxus baccata, and other organisms with data available.",CHEMBL48,,
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][Ring1][=Branch1][=C][Branch1][C][/O][N][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][C][O][=O][C][Ring2][Ring2][=Branch1][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O,0,JATSTZZYIRJJHS-GXBDPCFXSA-N,,,,CN(C)C1C(=O)C(=C(O)NCN2CCCC(C(=O)O)C2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O,0,NLOOMWLTUVBWAW-UHFFFAOYSA-N,10250769.0,This molecule is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It is functionally related to a benzylpenicillin.,,CC(=O)OCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C,
[Na].[C][C][Branch1][C][C][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][Ring2][Ring1][Ring1][C][Branch1][C][O][=O],[Na].CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O,0,XFGIVHXZEANRAL-UHFFFAOYSA-N,,,,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.[Na],
[C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][Branch1][C][=C][Branch1][C][/O][N][C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][Branch1][=O],CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCNC(C(=O)NC5C6SC(C)(C)C(N6C5=O)C(O)=O)c7ccccc7)C1=O,0,QRLXBXSKFXJLSE-KIKULAIASA-N,,,,CN(C)C1C(=O)C(=C(O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],CC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0,NONJJLVGHLVQQM-UHFFFAOYSA-N,,,CHEMBL1622026,,
[C][N][Branch1][C][C][C][C][C][C][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch2][Ring1][Ring2][=C][Branch1][C][/O][N][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Ring2][Ring2][=Branch1][=O],CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CCO)CC5)C1=O,0,DJEOYVGHDOGJQZ-MEFGMAGPSA-N,,,,CN(C)C1C(=O)C(=C(O)NCN2CCN(CCO)CC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,
[C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@][Branch1][C][O][Branch2][Branch1][#Branch1][C][C@H1][Branch2][Ring1][O][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][O][C@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][#C][C][=Ring2][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring2][#Branch1][=Ring2][Ring2][Ring1][C][=Branch1][C][=O][C][O],COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0,KMSKQZKKOZQFFG-HSUXVGOQSA-N,636397.0,This molecule is an anthracycline.,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC2CCCCO2)C(C)O1,
[C][C][Branch1][C][C][S][C][C][Branch2][Ring2][#Branch1][N][Branch2][Ring1][#Branch1][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][Ring2][Ring1][S][C][Branch1][C][O][=O],CC1(C)SC2C(N([C@H](C(=O)NC(=O)CN)c3ccccc3)C(=N)c4ccncc4)C(=O)N2C1C(O)=O,0,UWHAHBDBSBVMIY-ACGOYWBDSA-N,,,,CC1(C)SC2C(N(C(=N)c3ccncc3)C(C(=O)NC(=O)CN)c3ccccc3)C(=O)N2C1C(=O)O,
[Na+1].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch2][C@H1][Ring2][Ring2][=C][C][Branch1][C][O-1][=O],[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=CC=C(NC3=O)c4ccc(cc4)[S](=O)(=O)N(CCO)CCO)c5ccc(O)cc5)C(=O)N2[C@H]1C([O-])=O,0,CHEUORCVUSORLI-BQZVOSRDSA-M,,,CHEMBL2106440,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][C@H1][Ring2][Ring2][#Branch2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O,0,YCDUQXXFNZLWJU-CROMWVBPSA-N,,,CHEMBL2103982,,
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O,0,ZEMIJUDPLILVNQ-ZXFNITATSA-N,33478.0,This molecule is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It is functionally related to an ampicillin.,CHEMBL3182343,,
[C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N],CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1,0,DQCAWJLMFJKICG-UHFFFAOYSA-N,12303425.0,"cid is 12303425,compound_name is [3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate,cid_paras is 12303425,Molecular_Weight is 251.32,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 251.15214353,Monoisotopic_Mass is 251.15214353,Topological_Polar_Surface_Area is 58.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 273,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL2107163,,
[C][C][C][=N][N][Branch2][Ring2][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,0,XRCKXULNIUSXFZ-HYSWKAIVSA-N,,,CHEMBL2106877,,
[C][C][O][C][=Branch1][C][=O][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Ring2][Ring2][=N][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc3ccc(cc3)N(C)C)N(C)C(=O)C4CCCN4C(=O)C(C)NC(=O)C1NC(=O)c5ncccc5O)c6ccccc6,0,BYRKDHSWMQLYJB-UHFFFAOYSA-N,443310.0,This molecule is a cyclodepsipeptide.,,CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,
[C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,0,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][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O],CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0,HOCWPKXKMNXINF-UHFFFAOYSA-N,,,CHEMBL1477112,,
[N][C][C][O][C][Branch2][Ring2][S][O][C][C][Branch1][C][N][C][C][Branch1][=Branch2][N][C][Branch1][Ring1][C][O][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][=Branch2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O],NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0,ZEFUFVWPRPISAD-UHFFFAOYSA-N,9872451.0,This molecule is an aminoglycoside antibiotic related to kanamycin B.,,NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][O][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch2][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(O)=O)C(=O)N2[C@H]1C(O)=O,0,GPMSLJIYNWBYEL-TYNCELHUSA-N,92894.0,"This molecule is a semisynthetic penicillase-resistant penicillin with antibacterial activity. This molecule binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This interrupts bacterial cell wall synthesis and results in the weakening of the bacterial cell wall, eventually causing cell lysis.",CHEMBL2104733,,
[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][N][C][Branch1][S][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][=O][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch2][C][/C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C,0,ATEBXHFBFRCZMA-VXTBVIBXSA-N,,,CHEMBL444633,,
[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=N][N][=C][C][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring2][=Branch2][=C][Branch1][C][O][C][Ring2][Ring2][=Branch2][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring2][Ring2][=N][O][Ring2][Ring2][O],CCN(CC)C(C)=NN=Cc1c(O)c2c3C(=O)C4(C)OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc1c(O)c2c(O)c(C)c3O4,0,MPNLXDYNHVIMAT-UHFFFAOYSA-N,,,,CCN(CC)C(C)=NN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,
[C][C][N][Branch1][Ring1][C][C][C][S][C][=C][N][C][=Branch1][C][=O][C][=Branch2][#Branch1][Branch1][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][/C][=C][/O][C@@][Branch1][C][C][O][C][C][Branch1][C][C][=C][Branch1][C][O][C][=Branch1][=Branch1][=C][Ring2][Ring2][=Branch2][O][C][=Branch1][=Branch2][=C][Ring2][Ring2][=N][N][=Ring2][Ring2][S][C][=Ring1][N][C][Ring1][S][=O][/C],CCN(CC)c1sc2c3NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C,0,QTLQVMGAXZJADU-ZRWMMNBYSA-N,6473882.0,This molecule is a naphthothiazole.,CHEMBL1908313,,
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][N][C][=Branch1][C][=O][C][=Branch2][=Branch1][=C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Ring2][Ring2][=Branch2][O][C][Ring2][Ring2][=N][=C][Ring1][#Branch2][C][Ring1][=C][=O][/C],CCN(CC)C(=O)COc1cc2NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c2O)c1c4C3=O)/C,0,VFYNXKZVOUXHDX-VDPUEHCXSA-N,,,CHEMBL3989415,,
[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][C][=C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][#Branch1][C][C][C][Branch1][=C][C][=N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring2][Ring2][#Branch2][=C][Ring2][Ring2][S][C][Ring2][Branch1][Ring2][=O],COC1C=COC5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)c(C=NN2CCN(C)CC2)c(O)c3c4C5=O,0,JQXXHWHPUNPDRT-UHFFFAOYSA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#Branch1][C][/C][C][=C][Branch1][C][O][C][Ring2][Ring1][P][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][O][=O],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)cc(O)c4c3C2=O,0,HJYYPODYNSCCOU-ODRIEIDWSA-N,6324616.0,"This molecule is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).",CHEMBL437765,,
[C][O][C@H1][\C][=C][\O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch2][#Branch1][N][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][/C][=C][/C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][=Branch1][C][\C][C][=Branch2][Ring1][Ring2][=C][/N][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][\C][=Branch1][C][=O][C][Ring2][Ring2][=N][=C][Ring2][Branch1][Ring1][C][Ring2][Branch1][#Branch1][=O][O],CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C)C(=C/NN5CCN(CC5)C6CCCC6)\C(=O)c4c3C2=O)O,0,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][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch1][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#Branch1][C][/C][C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][C][=Ring1][#Branch2][C][Ring2][Ring2][Branch2][=C][Ring2][Ring2][=C][C][Ring2][Branch1][C][=O],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c5n6ccc(C)cc6nc5c4c3C2=O,0,NZCRJKRKKOLAOJ-XRCRFVBUSA-N,6436173.0,"This molecule is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.",CHEMBL1617,,
[Na+1].[C][C@@H1][Branch1][C][O][C@@H1][C@H1][S][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][O-1][=O][C][O][C][Branch1][C][N][=O],[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)COC(N)=O,0,FPLQVCOCYJJHBC-HIQLJADVSA-M,,,,CC(O)C1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)SC12.[Na+],
[C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][#Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring1][#C][O][C@H1][C][C@@H1][O][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring1][N][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C@H1][Ring2][Branch1][Branch1][O][C@H1][C][C@@H1][Branch1][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2][N][Branch1][C][C][C],CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)N(C)C)c6c(O)c7C(=O)c8c(O)cccc8C(=O)c7c(O)c6[C@H]1O[C@H]9C[C@@H]([C@H](O)[C@H](C)O9)N(C)C,0,JXVAMODRWBNUSF-KZQKBALLSA-N,57097.0,"This molecule is a synthetic tetraglycosidic anthracycline antibiotic with antineoplastic activity. This molecule appears to intercalate DNA and causes cell death. Due to its severe cardiotoxic effects, this agent was never marketed.",CHEMBL3989540,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#C][C@H1][Ring2][Ring2][Ring1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0,PXNNCSKFUDOUJS-ZUVQJFRASA-N,,,CHEMBL4594218,,
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][\C][=Branch1][=Branch2][=N][\O][C][O][C][C][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0,RXZBMPWDPOLZGW-HEWSMUCTSA-N,5480431.0,This molecule is a minor geometrical isomer of roxithromycin.,CHEMBL1235718,,
[C][O][C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][O][C][Branch1][C][O-1][=O],COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O,0,ICFDDEJRXZSWTA-UHFFFAOYSA-M,6426699.0,"cid is 6426699,compound_name is 1-(1-hydroxyethyl)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate,cid_paras is 6426699,Molecular_Weight is 280.30,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 280.11849767,Monoisotopic_Mass is 280.11849767,Topological_Polar_Surface_Area is 89.9,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1CCCC2C1=C(C(=O)[O-])N1C(=O)C(C(C)O)C21,
[C][O][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O],COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,0,XMNFWSAYWSUJMH-UHFFFAOYSA-N,9933415.0,"This molecule is an amoxicillin prodrug and the methoxymethyl ester of hetamoxicillin with antibacterial activity. This molecule is hydrolyzed in vivo by esterases to its active metabolite amoxicillin. Amoxicillin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This interrupts bacterial cell wall synthesis and results in the weakening of the bacterial cell wall, eventually causing cell lysis.",,COCOC(=O)C1N2C(=O)C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C2SC1(C)C,
[C][O][C][O][C][=Branch1][C][=O][C@@H1][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O,0,QTQPGZVDUCMVLK-KRWWSPQJSA-N,,,CHEMBL2105404,,
[C][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][\C][=C][\C][=Branch2][Ring2][#C][=C][\C][C][Branch1][C][O][/C][=C][/C][=Branch2][Ring2][C][=C][/C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=C][C][Ring2][Ring1][S][=O][C][C],CC1C2CC(OC(C)=O)\C=C\C(=C\CC(O)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C,0,LSNBAGMWJRMBEO-KDXLHJRLSA-N,5382567.0,This molecule is a natural product found in Streptomyces rochei with data available.,,CC(=O)OC1C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O,
[C][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][C][C@][Ring1][#Branch1][Branch1][C][C][O][O][C@H1][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C][=Branch1][#Branch1][=C][C][C@H1][Ring1][=Branch1][N][C][N][C@@H1][Ring2][Ring1][C][O],CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O,0,URWAJWIAIPFPJE-YFMIWBNJSA-N,36119.0,"This molecule is an amino cyclitol glycoside, an aminoglycoside antibiotic, a beta-L-arabinoside and a monosaccharide derivative.",CHEMBL221886,,
[C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][\C][=C][\C][=C][\C][Branch2][Ring1][Ring2][O][C][C][C][C][Branch1][Branch2][C][Branch1][C][C][O][Ring1][#Branch1][N][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=O][C][Ring2][Ring2][C][O][C][O][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][=Branch1][C][Ring2][Ring1][C][O][N][Branch1][C][C][C],COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C,0,ACTOXUHEUCPTEW-OBURPCBNSA-N,,,,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][Branch1][C][O][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)[S](O)(=O)=O)C(=O)N2[C@H]1C(O)=O,0,JETQIUPBHQNHNZ-OAYJICASSA-N,39031.0,This molecule is a penicillin antibiotic having a 6beta-[phenyl(sulfo)acetamido] side-chain. It is a conjugate acid of a sulbenicillin(2-).,CHEMBL1256734,,
[C][C@@H1][Branch1][C][O][C@@H1][C@H1][S][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][O][=O][S][C][C][C][SH0][=Branch1][C][=O][C][Ring1][=Branch1],C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)SC3CC[S](=O)C3,0,FLSUCZWOEMTFAQ-JNCILSLHSA-N,,,,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCS(=O)C3)SC12,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][O][=O].[C][C][Branch1][C][C][C@@H1][Branch1][P][N][C@@H1][Branch1][=Branch1][C][C][Ring1][Ring2][=O][SH0][Ring1][=Branch2][=Branch1][C][=O][=O][C][Branch1][C][O][=O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O,0,XBKAJGGBQLRIFJ-OUPOZMNRSA-N,,,,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,
[Na+1].[Na+1].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][N][SH0][Branch1][C][O-1][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch2][C][Branch1][C][O-1][=O],[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O,0,DLJRZFNLBKBWMD-ZQDFAFASSA-L,,,,CC1(C)SC2C(NC(=O)C(NS(=O)(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],
[C][O][C@@H1][C][C@@H1][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch1][O][/C][=C][Branch1][C][C][/C@H1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C@][Branch1][C][O][O][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][P][C][C@@H1][Branch1][C][C][C][C][=Branch2][Ring1][=Branch1][=C][/C@@H1][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][C][/C][O][C][C@H1][Branch1][#Branch1][C][C@H1][Ring2][Ring1][N][C][O][C],CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC,0,QJJXYPPXXYFBGM-LFZNUXCKSA-N,445643.0,"This molecule is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. This molecule therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury.",CHEMBL269732,,
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45,0,SOROUYSPFADXSN-SUWVAFIASA-N,71447.0,This molecule is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is functionally related to an ampicillin and an o-phthalaldehydic acid.,CHEMBL1619785,,
[C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@@H1][Branch1][P][N][C@@H1][Branch1][=Branch1][C][C][Ring1][Ring2][=O][SH0][Ring1][=C][=Branch1][C][=O][=O][C][Branch1][C][O][=O],C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O,0,LPQZKKCYTLCDGQ-WEDXCCLWSA-N,123630.0,"This molecule is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It is functionally related to a sulbactam. It is a conjugate acid of a tazobactam(1-).",CHEMBL404,,
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C][=C][O][C][=C][C][=C][Branch2][=N][O][C][C@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch2][O][P][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][N][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][#C][O][C][Ring2][=Branch1][C][=C][C][Ring2][Ring1][P][=C][Ring2][=Branch1][Ring2][C][Branch1][C][Cl][=C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring1][C][=C][C][Ring2][Branch1][=C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][#Branch1][N][C][=C][Ring2][Branch2][=Branch2][Cl],CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl,0,BJNLLBUOHPVGFT-QRZIFLFXSA-N,135898566.0,"This molecule is a natural product found in Actinoplanes teichomyceticus, Streptomyces albidoflavus, and Streptomyces coelicolor 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][O][C@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][=C][S][C][=C][Ring1][Branch1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][N][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O][C][Branch1][C][O][=O],CO[C@]1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O,0,BVCKFLJARNKCSS-DWPRYXJFSA-N,171758.0,This molecule is a penicillin compound having a 6alpha-methoxy and 6beta-[2-carboxy(thiophen-3-yl)acetamido side-groups. It is a conjugate acid of a temocillin(2-).,CHEMBL1276310,,
[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch2][Ring1][#Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=O],CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O,0,WMCMJIGLYZDKRN-UHFFFAOYSA-N,71857.0,This molecule is an oxopurine.,CHEMBL2107608,,
[C][C][Branch1][C][C][S][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][Ring2][C][Branch1][C][O][=O],CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(O)=O,0,VEAPUAUNTSIGKZ-UHFFFAOYSA-N,,,,CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(=O)O,
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][=Branch2][=N][\O][C][C][Branch1][C][O][=O][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][O][SH0][Branch1][C][O][=Branch1][C][=O][=O],CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O,0,VAMSVIZLXJOLHZ-QWFSEIHXSA-N,9576769.0,This molecule is a monobactam.,,CC1(C)C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C@H1][Branch1][=Branch2][S][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=N],CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1,0,MGKUHWMKIYHWOJ-AOHZBQACSA-N,216265.0,This molecule is a penicillin.,CHEMBL2105430,,
[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0,NLVFBUXFDBBNBW-PBSUHMDJSA-N,36294.0,"This molecule is a parenterally administered, broad spectrum aminoglycoside antibiotic that is widely used in the treatment of moderate to severe bacterial infections due to sensitive organisms. Despite its wide use, tobramycin has rarely been linked to instances of clinically apparent liver injury.",CHEMBL1747,,
[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][N+1][Branch1][C][O-1][=O],Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O,0,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][O][C@H1][C][C@@H1][Branch1][#C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][#Branch2][C@H1][Ring1][#Branch1][O][C][Branch1][C][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C],CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C,0,LQCLVBQBTUVCEQ-QTFUVMRISA-N,202225.0,"This molecule is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. This molecule is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It is functionally related to an oleandomycin.",CHEMBL564085,,
[C][C][C][C][C@@H1][C][C][=Branch1][C][=O][C@][Branch1][C][O][O][C@@H1][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][Ring1][P][O][Ring2][Ring1][=Branch1],CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,0,KHAUBYTYGDOYRU-IRXASZMISA-N,55886.0,This molecule is a member of dioxanes.,CHEMBL1614655,,
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][=N][C][C][N][Ring1][Branch1],CC(C)c1ccc(C)cc1OCC2=NCCN2,0,QRORCRWSRPKEHR-UHFFFAOYSA-N,34154.0,This molecule is a monoterpenoid.,CHEMBL2106467,,
[C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][#Branch1][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring2][C][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@][Branch1][C][O][Branch2][Ring1][O][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#Branch1][Ring1][#C][C@H1][Ring1][O][Ring1][Branch1][C][Branch1][C][N][=O][C][Ring2][Branch1][Branch1],CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(N)=O)C1,0,HHJUWIANJFBDHT-KOTLKJBCSA-N,40839.0,"This molecule is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It is functionally related to a vincaleukoblastine.",,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1,
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][\C][=C][Branch1][C][C][/C][=C][\C][N][C][=Branch1][C][=O][\C][=C][/C][Ring2][Ring1][P][C][=N][Ring2][Ring1][Branch2],CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)CC(O)\C=C(C)/C=C\CNC(=O)\C=C/C1C)n3,0,DAIKHDNSXMZDCU-RLJJXFIZSA-N,5354042.0,This molecule is a natural product found in Streptomyces virginiae and Streptomyces pristinaespiralis with data available.,CHEMBL1977560,,
[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][Branch1][Ring1][N+1][#C-1][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N+1][#C-1],Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-],0,YBMVKDUTYAGKEW-WHYMJUELSA-N,5378293.0,This molecule is a natural product found in Aspergillus cejpii and Penicillium italicum with data available.,CHEMBL1977264,,
[Cl-1].[C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][C@][Branch1][C][O][Branch2][Ring2][=C][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=Ring2][Ring1][=N][/C][Branch1][C][C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1].[H+1],[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+],0,NKFHKYQGZDAKMX-PPRKPIOESA-N,,,CHEMBL2105778,,
[Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][Cl][Branch1][C][F][F],ClC(C(F)(F)Cl)(F)F,1,DDMOUSALMHHKOS-UHFFFAOYSA-N,6429.0,"This molecule is a colorless, nearly odorless nonflammable gas. It may be mildly toxic and irritating by inhalation. It can asphyxiate by the displacement of air. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket. It is used as a solvent and as a fire extinguishing agent.",CHEMBL325436,,
[C@@][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][P][C],[C@@]3(C1=CC=CS1)(N2CCCCC2)[C@H](CCCC3)C,1,DKFAAPPUYWQKKF-GOEBONIOSA-N,176265.0,This molecule has been used in trials studying the treatment of Tinnitus.,CHEMBL3989791,CC1CCCCC1(c1cccs1)N1CCCCC1,
[H+1].[C][=N][C][=C][Branch2][Ring1][Ring2][NH0][Ring1][Branch1][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C].[Cl-1],[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-],1,MVXGSLGVWBVZCA-UHFFFAOYSA-N,,,CHEMBL2107591,,
[C][=C][Branch1][C][Cl][C][=C][C][=Branch2][Ring1][#Branch1][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][C][N][C][Branch1][C][C][=O][C][C][Ring1][=N][Cl],C1=C(Cl)C=CC(=C1N2CCN(CCCNC(C)=O)CC2)Cl,1,SGYVNBUUTWSSJC-UHFFFAOYSA-N,,,CHEMBL2104046,,
[C@][Branch2][=Branch1][C][C@H1][Branch2][Ring2][N][C@H1][C@@H1][Branch2][Ring2][C][C@@][Branch2][Ring1][=N][C][Branch2][Ring1][C][C@@H1][Branch1][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Branch1][C][C][=O][Br][C@@H1][Branch1][Ring2][C][Ring1][#C][Br][C][C][C][Ring2][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C,1,NJTAPFKGQYWFQM-WNQILTAPSA-N,,,,CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2C1Br,
[C][Branch2][Ring1][Branch2][C][Branch1][S][C][Branch1][N][N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=O][=O][Branch1][Ring1][C][C][Br][C],C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C,1,SAZUGELZHZOXHB-UHFFFAOYSA-N,6489.0,This molecule is a N-acylurea.,CHEMBL2104673,,
[C][=C][Branch2][Ring2][#Branch2][C][N][Branch2][Ring2][Ring1][C][=Branch2][Ring1][=C][=C][Branch1][=N][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][\C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][/C][C][=O][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=N][Ring2][Ring1][#C][C][N],C2=C(CN(C(=C(SC(=O)C1=CC=CO1)\CCOC(=O)COC(=O)C)/C)C=O)C(=NC(=N2)C)N,1,MYBUGVXNAHWTOL-QGOAFFKASA-N,,,,CC(=O)OCC(=O)OCCC(SC(=O)c1ccco1)=C(C)N(C=O)Cc1cnc(C)nc1N,
[C][Branch1][#C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][=O][C][C][Branch1][C][N][=O],C(C(NC(C)=O)C(O)=O)CC(N)=O,1,KSMRODHGGIIXDV-UHFFFAOYSA-N,25561.0,This molecule is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.,CHEMBL3184604,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][C][N][C][Branch1][C][C][=O],C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O,1,VDGZERMDPAAZEJ-UHFFFAOYSA-N,,,CHEMBL136298,,82607.0
[C][=C][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][=O][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][O],C2=C(C(OC1=CC=C(C=C1)NC(C)=O)=O)C(=CC=C2)O,1,TWIIVLKQFJBFPW-UHFFFAOYSA-N,1984.0,This molecule is a carbonyl compound.,CHEMBL92590,,
[C][C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][SH0][Branch1][C][N][=Branch1][C][=O][=O][=O],CC(NC1=NN=C(S1)[S](N)(=O)=O)=O,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][=N][C][=Branch2][Ring2][#Branch1][=N][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][\C][C][O][C][Branch1][C][C][=O][S][C][Branch1][C][C][=O][/C][C][=O][N][C],C1=NC(=NC(=C1CN(C(=C(\CCOC(C)=O)SC(C)=O)/C)C=O)N)C,1,ISIPQAHMLLFSFR-XNTDXEJSSA-N,,,CHEMBL421556,,
[C][=C][Branch2][Ring1][P][C][C][Branch2][Ring1][Branch1][C][Branch1][P][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][=O][C][S][C][Branch1][C][C][=O][C][=C][C][=C][Ring2][Ring1][O],C2=C(CC(C(NCC(OCC1=CC=CC=C1)=O)=O)CSC(C)=O)C=CC=C2,1,ODUOJXZPIYUATO-UHFFFAOYSA-N,107751.0,This molecule is a N-acyl-amino acid.,CHEMBL2103772,,
[C@H1][O][C][=C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][#Branch2][C][Ring1][=N][C][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][N][C][Ring1][P][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@][Branch1][C][O][Branch1][Ring2][C][C][C][C][C][Branch1][#Branch2][N][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1],[C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6,1,LFYBMMHFJIAKFE-XRACTLHESA-N,20055090.0,"cid is 20055090,compound_name is Acetorphine,cid_paras is 20055090,Molecular_Weight is 453.6,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 453.25152322,Monoisotopic_Mass is 453.25152322,Topological_Polar_Surface_Area is 68.2,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 877,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,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",,CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,
[C][=C][Branch2][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][N][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2],C2=C(C(C1=CC=CC=C1)(C(OC(=O)C)CC)CC(N(C)C)C)C=CC=C2,1,XBMIVRRWGCYBTQ-UHFFFAOYSA-N,10517.0,This molecule is a diarylmethane.,CHEMBL170179,,
[C@][Branch1][Branch1][O][C][Ring1][Ring1][C@@H1][C][=Branch2][Ring1][Branch2][=C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch2][Ring1][C][=C][O][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C],[C@]12(OC1)[C@@H]3C(=C[C@@H]2OC(=O)CC(OC(=O)C)(C)C)C(=CO[C@H]3OC(=O)CC(C)C)COC(=O)C,1,FWKBQAVMKVZEOT-STCFVSJZSA-N,65717.0,This molecule is a fatty acid ester.,CHEMBL563350,,
[C@][Branch2][Ring2][P][O][C][Branch2][Ring2][#Branch2][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Branch2][Branch2][Ring1][=N][C][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][Branch2][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C][C][=C][C][=Branch1][C][=O][C][O],[C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO,1,JGSKXHVNDZFORI-BREAVPFCSA-N,11743529.0,"cid is 11743529,compound_name is Acrocinonide,cid_paras is 11743529,Molecular_Weight is 432.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 432.19481680,Monoisotopic_Mass is 432.19481680,Topological_Polar_Surface_Area is 93.1,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 927,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 1,Compound_Is_Canonicalized is Yes",,C=CC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,
[C][=N][C][=C][Branch1][=Branch2][NH0][Ring1][Branch1][C][O][C][C][O][N][C][=Branch1][=Branch1][=N][C][Ring1][N][=O][N],C1=NC2=C([N]1COCCO)NC(=NC2=O)N,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][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][=Branch2][O][C][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][=O][Cl],C1=CC(=CC=C1OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)Cl,1,PLSMXIQMWYSHIV-UHFFFAOYSA-N,,,CHEMBL2104053,,
[C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][C][N][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Branch1],C1=NC(=NC=C1)N5CCN(CCNC(C23CC4CC(C2)CC(C3)C4)=O)CC5,1,HPFLVTSWRFCPCV-UHFFFAOYSA-N,,,CHEMBL2111138,,
[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][C][Branch1][O][O][C][Branch1][=Branch1][C][Branch1][C][C][N][=O][Branch1][C][C][C][Cl],C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl,1,FZSPJBYOKQPKCD-UHFFFAOYSA-N,2081.0,This molecule is an alpha-amino acid ester.,CHEMBL36591,,
[C@@][Branch2][Branch1][C][C@@][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Ring1][C@H1][C@@H1][Branch2][Ring1][#Branch1][C@@][Branch2][Ring1][C][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C@H1][Ring1][O][Cl][C][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][O][C][Branch1][Ring1][C][C][=O][=O][O][C][Branch1][Ring1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,1,DJHCCTTVDRAMEH-DUUJBDRPSA-N,636374.0,"This molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a prednisolone.",CHEMBL1200989,,
[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][=Branch2][C][C][Branch1][Ring2][C][Ring1][=N][N][Branch1][Ring2][C][C][C][C][C][C],C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC,1,TWUJBHBRYYTEDL-UHFFFAOYSA-N,60574.0,This molecule is an ortho- and peri-fused tricyclic hydrocarbon.,CHEMBL2104081,,
[C@@H1][C][Branch2][Ring2][=N][C@@H1][Branch2][Ring1][#C][C][C][C][Ring1][=Branch1][C@H1][C][Branch1][=Branch1][C][C][Ring1][#Branch2][=O][Branch1][=C][C][Branch1][Branch1][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][C][C@H1][Branch1][C][O][C][C][Ring2][Ring1][#Branch1][C],[C@@H]12C4([C@@H](CCC1[C@H]3C(CC2=O)(C(CC3)C(=O)CO)C)C[C@H](O)CC4)C,1,XWYBFXIUISNTQG-LBNMLWDKSA-N,,,,CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2C(=O)CO,
[C@@H1][C@H1][Branch2][Ring1][=Branch2][C@H1][C@][Branch1][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][Branch2][Branch1][C][C][C][C][Ring1][=N][=O][C][C][C@@H1][C@@][Ring2][Ring1][C][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C],[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C,1,DUHUCHOQIDJXAT-OLVMNOGESA-N,104845.0,This molecule is a corticosteroid hormone.,CHEMBL190279,,
[C][C][C][Branch2][Branch1][Ring1][C][Branch2][Ring2][Ring1][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C][C][Ring2][Ring1][Ring1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][Branch1][C][C][C][C][Branch1][C][C][=O],CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O,1,LSWBQIAZNGURQV-UHFFFAOYSA-N,11740874.0,"This molecule is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It is functionally related to an algestone.",CHEMBL4758866,,
[C][O][C][Branch1][#C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][Branch1][C][F][Cl][F],COC1(C(F)(F)C1(F)Cl)F,1,LZKANMYVPJZLEW-UHFFFAOYSA-N,,,CHEMBL2104018,,
[C@@][Branch1][C][O][Branch2][Branch1][Branch1][C][C][Branch1][Ring1][O][C][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][Branch1][P][C][Branch1][O][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Ring1][N][Branch1][Branch1][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2][Branch1][Ring2][C][C][C][C],[C@@](O)(C5C6(OC)C2OC1=C(O)C=CC4=C1C23C(C(N(CC3)CC=C)C4)(C5)C=C6)(CCC)C,1,OSQIRUUENNTOQL-MWFGDBNCSA-N,,,,C=CCN1CCC23c4c5ccc(O)c4OC2C2(OC)C=CC3(CC2C(C)(O)CCC)C1C5,
[C][Branch1][#C][N][C][Branch1][#Branch2][C][Branch1][C][C][O][C][Ring1][=Branch1][=O][=O][C][=C],C(N1C(C(C)OC1=O)=O)C=C,1,XWZXRENCCHMZNF-UHFFFAOYSA-N,10683.0,This molecule is an oxazolidinone.,CHEMBL93070,,
[C@H1][Branch2][Ring2][Branch1][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C][C][Branch1][Branch1][O][Ring2][Ring1][Ring2][=O][C][N][C],[C@H]3(CN(C2=CC=C(OCC1=CC=CC(=C1)Cl)C=C2)C(O3)=O)CNC,1,KYXSTSXVEXKFJI-QGZVFWFLSA-N,,,CHEMBL2104006,,
[H+1].[C][=C][O][C][C][Branch2][Ring1][S][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][Ring1][#Branch1][=O][C][C][C][C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][#Branch2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][S].[Cl-1],[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-],1,QYFHCFNBYQZGKW-UHFFFAOYSA-N,,,,CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.[Cl-].[H+],
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=O][C][C][C][Ring1][=N][=O],C1=CC=CC3=C1C2(C(NC(=O)CC2)=O)CCC3=O,1,WZAIVXXKOAWTGQ-UHFFFAOYSA-N,,,CHEMBL2104014,,
[C][=C][Branch2][Ring1][Branch1][NH0][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][Branch1][C][=O][C][C][C][N][C][Branch1][C][C][=O][C],C1=C([N](C(=C1C=O)C)CCNC(C)=O)C,1,ZUQSGZULKDDMEW-UHFFFAOYSA-N,,,CHEMBL2104637,,
[C][=C][Branch2][Ring1][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][P][C][Branch1][=N][C][N][Branch1][Branch2][C][Branch1][Ring2][C][C][#N][C][C][=O][C][C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][F][=O],C1=C(C(=CC=C1Cl)N(C(CN(C(CC#N)C)C)=O)C)C(C2=C(C=CC=C2)F)=O,1,JHGHHEGZWJNCAF-UHFFFAOYSA-N,,,CHEMBL2104077,,
[C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#C][C@H1][Branch1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][=N][C][C][O][C][Branch1][Ring1][C][C][=O],[C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O,1,ODEGQXRCQDVXSJ-WMLDXEAASA-N,61119.0,"This molecule is an opioid analgesic classified by the United States Drug Enforcement Administration under Schedule I of illegal substances. The stereoisomer betameprodine is similarly classified, however alphameprodine is more widely used (both are referred to as Meprodine). This molecule is a structural analogue of meperidine. It exerts physiological effects characteristic of opioids, such as analgesia, euphoria and sedation, as well as itching, nausea, and respiratory depression.",CHEMBL2104027,,
[C@H1][Branch2][Ring1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][Ring1][C][C][O],[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O,1,QIRAYNIFEOXSPW-YLJYHZDGSA-N,,,CHEMBL159660,,
[C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][C][=C][C][=Branch1][=N][=C][Ring1][=Branch1][SH0][Branch1][Ring1][N][C][=Branch1][C][=O][=O][N][O][C][C][Branch1][#C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][=C][=O],C1=C(C(=CC(=C1[S](NC)(=O)=O)N)OC)C(NCC2N(CCC2)CC=C)=O,1,QRQMZZNDJGHPHZ-UHFFFAOYSA-N,71253.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL2104024,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][Branch1][=Branch2][C][Ring1][#Branch2][=C][C][=C][Ring1][=C][=O][=O],C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O,1,GCUCIFQCGJIRNT-UHFFFAOYSA-N,,,CHEMBL63055,,
[C@H1][C][Branch2][Ring1][N][C@@][Branch2][Ring1][C][O][C][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][C][O][Branch2][Ring1][=C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C][Ring2][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C],[C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C,1,NSZFBGIRFCHKOE-LNPSEULZSA-N,10389615.0,"cid is 10389615,compound_name is Amcinafal,cid_paras is 10389615,Molecular_Weight is 462.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 462.24176699,Monoisotopic_Mass is 462.24176699,Topological_Polar_Surface_Area is 93.1,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 954,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",,CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,
[C@H1][C][Branch2][Ring1][P][C@@][Branch2][Ring1][#Branch1][O][C@@][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][O][Branch2][Ring1][=C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C][Ring2][Ring1][=Branch2][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C],[C@H]24C([C@@]1(O[C@@](O[C@@H]1C2)(C3=CC=CC=C3)C)C(=O)CO)(C[C@H](O)[C@@]5(F)C4CCC6=CC(=O)C=CC56C)C,1,HCKFPALGXKOOBK-MZGAYCHTSA-N,,,,CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,
[C@@][Branch2][Branch1][S][C@@][Branch2][Branch1][O][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC6(O5)CCCC6)C)C(COC(C)=O)=O,1,ILKJAFIWWBXGDU-MOGDOJJUSA-N,443958.0,"This molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1200732,,
[C@H1][C@@][Branch2][Ring1][O][C@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][#Branch2][C][C][=Branch1][C][=O][C][O][C][Branch2][Ring1][=C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@H1][Ring2][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][N][Ring1][#Branch1][C][C],[C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1,ZMYGOSBRLPSJNB-SOMXGXJRSA-N,443880.0,This molecule is a corticosteroid hormone.,CHEMBL3989723,,
[C][=C][Branch2][Ring1][N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=O][C],C1=C(C(=C(C=C1)C)NC(C2=CC=C(N)C=C2)=O)C,1,HZIWGOAXOBPQGY-UHFFFAOYSA-N,13086.0,This molecule is a member of benzamides.,CHEMBL22916,,
[C@H1][Branch2][Ring2][=Branch1][C][C][C][=C][C][=Branch2][Ring1][C][=C][NH0][Branch1][=Branch2][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][C][Ring1][#C][N][Branch1][Branch1][C][Ring2][Ring1][Ring1][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=O],[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O,1,KEMOOQHMCGCZKH-FBHNJWQJSA-N,,,,CC(C)n1cc2c3c(cccc31)C1CC(C(=O)NC3CCCCC3)CN(C)C1C2,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N][C][=C][C][=C][Ring2][Ring1][Ring1],C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2,1,NFHVTCJKAHYEQN-UHFFFAOYSA-N,28615.0,This molecule is a member of amphetamines.,CHEMBL2104064,,
[C][=C][C][Branch1][=N][NH2+1][C][C][C][C][C][C][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch2].[Cl-1],C3=C2C([NH2+]CCCCCCC(O)=O)C1=CC=CC=C1CCC2=CC=C3.[Cl-],1,VDPUXONTAVMIKZ-UHFFFAOYSA-N,34869.0,This molecule is a hydrochloride. It contains an amineptine.,CHEMBL1697712,,
[C][=C][Branch1][#Branch2][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][C][=Branch2][Ring1][N][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][O][C][Branch1][=C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][=O][O][C][N],C1=C([S](CC)(=O)=O)C(=CC(=C1C(NCC2N(CCC2)CC)=O)OC)N,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][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1],C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-],1,ZPMKQFOGINQDAM-UHFFFAOYSA-N,20313.0,This molecule is an organic tricyclic compound.,CHEMBL627,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][O][C][C][C][Branch1][C][C][C],C1=CC=CC=C1C(CN2CCCC2)OCCC(C)C,1,ISRODTBNJUAWEJ-UHFFFAOYSA-N,71911.0,This molecule is a benzyl ether.,CHEMBL2104080,,
[C][=C][Branch2][Ring2][Ring1][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][C][N][C][C][N][Branch1][Branch2][C][Branch1][Ring2][N][C][C][=O][C][C][Ring1][O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][N][F],C3=C(C(C1=CC=C(C=C1)F)CCCN2CCN(C(NCC)=O)CC2)C=CC(=C3)F,1,NNAIYOXJNVGUOM-UHFFFAOYSA-N,73333.0,"This molecule is a diphenylbutylpiperazine atypical antipsychotic which antagonizes 5-HT2A receptors. It inhibits dopamine release and alters the firing of dopaminergic neurons. Investigations regarding the use of the agent revolved primarily around its capability for treating schizophrenia in humans even though the drug was ultimately never clinically adopted for this indication. Alternatively, amperozide's main use lies in veterinary medicine, where it is typically employed to minimize aggression and stress in intensively farmed pigs.",CHEMBL1079935,,
[C][=C][Branch2][Ring1][C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][=O][N],C1=C(C=CC=C1N2C(C=CC=C2)=O)N,1,ZVSGUZQJNXHNIL-UHFFFAOYSA-N,8641.0,This molecule is a substituted aniline.,CHEMBL2104057,,
[C][N][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1],CN(C)c1cnccn1,1,UUINNXPPLPDRQX-UHFFFAOYSA-N,23483.0,"CID is 23483,compound_name is Ampyzine,cid_paras is 23483,Molecular_Weight is 123.16,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 123.0796473,Monoisotopic_Mass is 123.0796473,Topological_Polar_Surface_Area is 29,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 82.4,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",CHEMBL2110770,,
[C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C],C(C(C)(C)O)C,1,MSXVEPNJUHWQHW-UHFFFAOYSA-N,6405.0,"This molecule appears as a clear, colorless liquid with an odor of camphor. Slightly soluble in water., This molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol., This molecule is a natural product found in Carica papaya, Manilkara zapota, and other organisms with data available.",CHEMBL44658,,
[C][=C][Branch2][Ring1][=C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][O][C][C][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch2][N],C3=C(CCN1CCC(CC1)(C2=CC=CC=C2)C(OCC)=O)C=CC(=C3)N,1,LKYQLAWMNBFNJT-UHFFFAOYSA-N,8944.0,"This molecule is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It is functionally related to a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).",CHEMBL1201347,,
[C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][=O][O][C],C1=CC(=CC=C1C(N2C(CCC2)=O)=O)OC,1,ZXNRTKGTQJPIJK-UHFFFAOYSA-N,2196.0,This molecule is a member of pyrrolidin-2-ones and a N-acylpyrrolidine.,CHEMBL36994,,
[C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring1][=N][O][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COc2cc1oc(=O)c(C)c(C)c1cc2OCCCN3CCN(CC3)c4ccccc4OC,1,FQELZLMTAPJJOL-UHFFFAOYSA-N,,,CHEMBL1963107,,346065.0
[C@H1][Branch2][Ring1][P][N][C][=C][Branch1][N][S][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C],[C@H](N1C3=C(SC2=C1C=CC=C2)C=CC(=C3)C(=O)NCCC)(CN4CCCC4)C,1,KXMAIWXPZGQNCR-QGZVFWFLSA-N,,,CHEMBL442174,,
[C][Branch2][Ring1][#Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][Branch1][C][C][C][C][=C],C(C1(C(NC(=O)NC1=O)=O)C(C)C)C=C,1,UORJNBVJVRLXMQ-UHFFFAOYSA-N,6464.0,"This molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.",CHEMBL7863,,
[C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][C][C][Ring1][=C][C][C][C][Branch1][Branch1][N][Ring2][Ring1][N][=O],C1=C4C(=CC=C1OCCCCN3CCN(C2=CC=CC(=C2Cl)Cl)CC3)CCC(N4)=O,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][Branch1][C][O][C][Branch1][C][O][C][O][C][=Branch1][=Branch2][=C][Branch1][C][O][C][Ring1][=Branch1][=O][O],C(O)C(O)C1OC(=C(O)C1=O)O,1,TYQCGQRIZGCHNB-UHFFFAOYSA-N,,,,O=C1C(O)=C(O)OC1C(O)CO,
[C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][Branch1][C][O][=O][O][C][Branch1][C][C][=O],C1=CC=CC(=C1C(O)=O)OC(C)=O,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][C][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][S][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=O][N],C1=CC=CC(=C1C(NC2=C(C=C(N(CC)CC)C=C2)C)=O)N,1,MMPYYZUCLBHNSK-UHFFFAOYSA-N,,,CHEMBL2106015,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][Branch1][Ring1][C][O][C],C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C,1,XZPAMMPYTOAFOU-UHFFFAOYSA-N,20055097.0,"cid is 20055097,compound_name is Atromepine,cid_paras is 20055097,Molecular_Weight is 303.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 303.18344366,Monoisotopic_Mass is 303.18344366,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 393,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",,CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][Branch2][Ring1][=Branch1][O][C][C][C][N+1][Branch1][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch1][Branch1][C][C][O-1][=O][C][O],C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO,1,HGWPFSBHDACWNL-UHFFFAOYSA-N,,,CHEMBL1988984,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,
[C@@H1][Branch2][Ring2][=Branch2][C][Branch2][Ring2][Ring2][N][C][C][Branch2][Ring1][=N][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][Cl][C][=O][=O][Branch1][=Branch1][C][C][C][C][N][N],[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N,1,LTKOVYBBGBGKTA-SFHVURJKSA-N,71968.0,This molecule is a peptide.,CHEMBL2103985,,
[C][=C][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][Ring1][P][C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][=O][Cl],C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl,1,WFJWTVCUKPPEOR-UHFFFAOYSA-N,,,CHEMBL436052,,98971.0
[C][=C][C][=Branch2][Ring1][N][=C][C][=C][Ring1][=Branch1][SH0][Branch1][S][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][#Branch1][=Branch1][C][=O][=O][N],C1=CC(=CC=C1[S](N2CC3CCC(C2)CC3)(=O)=O)N,1,RQBNXPJPWKUTOG-UHFFFAOYSA-N,14380.0,This molecule is a member of benzenes and a sulfonamide.,CHEMBL2103973,,
[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch1][=O][F],C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F,1,PQLYZHNINGGVMB-UHFFFAOYSA-N,6540811.0,"cid is 6540811,compound_name is (R)-azabuperone,cid_paras is 6540811,Molecular_Weight is 290.38,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 290.17944152,Monoisotopic_Mass is 290.17944152,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 355,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL1965536,,
[C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2],C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3,1,ZMISODWVFHHWNR-UHFFFAOYSA-N,15723.0,This molecule is a diarylmethane.,CHEMBL127508,,75925.0
[O][=C][N][C][C][N][Ring1][Branch1][C][C][C][N][Branch1][P][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C],O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4,1,CDFTVVPIMLXJRX-UHFFFAOYSA-N,,,,O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][C][Ring1][Branch2],C1=CC=CC2=C1C3N(CC2)CCNC3,1,SCVCXWHEHAKJCG-UHFFFAOYSA-N,,,CHEMBL2104690,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][NH0][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][C][C][Ring1][Branch2],C1=CC=CC2=C1[N]3C(=C2)CNCCC3,1,FEJCIXJKPISCJV-UHFFFAOYSA-N,,,CHEMBL10758,,
[C][N][Branch2][Ring1][N][C][C][C][=C][C][=C][C][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][Ring1][#C][=Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(CCc2cc3cccc4CCc1ccccc1n2c34)Cc5ccccc5,1,GMJAPDJBIOQXSW-UHFFFAOYSA-N,,,CHEMBL2110761,,
[C@H1][C@H1][Branch1][S][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Branch1][Ring2][C][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Ring1][=Branch2],[C@H]13[C@H](C[C@@H]1C2=CC=C(F)C=C2)CN(C3)CCN4C(=O)C5=C(NC4=O)C=CC=C5,1,XLJWJFKYRFPJSD-LZQZEXGQSA-N,,,CHEMBL2105926,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][Branch1][=C][NH0][Ring1][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][C][C][Branch1][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][S][C][=O][=O],C1=CC=CC=C1CC2=NC3=C([N]2CCN(CCO)CC)C(N(C)C(N3C)=O)=O,1,VVUYEFBRTFASAH-UHFFFAOYSA-N,16229.0,This molecule is an oxopurine.,CHEMBL2110760,,
[C][Branch2][Ring1][Ring2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][C],C(C1(C(NC(=O)NC1=O)=O)CC)C,1,FTOAOBMCPZCFFF-UHFFFAOYSA-N,2294.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.",CHEMBL444,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][S][NH0][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][Ring1][O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=CC=CC3=C1N=C([N]2C(=NC(=N2)C)C3)N4CCN(C)CC4,1,PUHMYHQVPODHCZ-UHFFFAOYSA-N,,,CHEMBL2110765,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Ring2][C][C][Cl][=O],C1=CC=CC=C1CNC(CCCl)=O,1,JPYQFYIEOUVJDU-UHFFFAOYSA-N,10391.0,This molecule is a member of benzenes.,CHEMBL64195,,
[C@][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring1][P][C@H1][C@][Branch2][Ring1][Ring2][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][O][C@H1][Branch1][Ring2][C][Ring1][#Branch2][C][Branch1][C][C][C][C@@H1][Ring1][S][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][#Branch2][Ring1][#Branch1][C][Cl],[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(O)[C@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)Cl,1,NBMKJKDGKREAPL-DVTGEIKXSA-N,20469.0,"These molecules is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, 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. It derives from a hydride of a pregnane.",CHEMBL1586,,171112.0
[C@@H1][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][Branch1][O][Ring2][Ring1][Ring2][=O][C][O][C],[C@@H]2(CN(C1=CC=C(C=C1)OCC[C@H](C(F)(F)F)O)C(O2)=O)COC,1,IALVDLPLCLFBCF-CHWSQXEVSA-N,,,CHEMBL416578,,15139.0
[C][Branch2][Ring1][C][C][Branch1][=C][C][C][Branch1][=Branch2][N][C][Branch1][Ring2][C][Ring1][=Branch1][=O][=O][C][C],C(C1(CC(NC(C1)=O)=O)C)C,1,ORRZGUBHBVWWOP-UHFFFAOYSA-N,2310.0,"This molecule is a white crystalline solid. Sublimes at 212 °F and 200 mm pressure. (NTP, 1992)",CHEMBL1214192,,
[C][=C][Branch2][Ring2][Branch2][C][N][Branch2][Ring1][P][C][=Branch2][Ring1][N][=C][Branch1][=C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][O][PH0][=Branch1][C][=O][Branch1][C][O][O][/C][C][=O][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=N][Ring2][Ring1][=N][C][N],C2=C(CN(C(=C(SC(=O)C1=CC=CC=C1)/CCO[P](=O)(O)O)/C)C=O)C(=NC(=N2)C)N,1,BTNNPSLJPBRMLZ-LGMDPLHJSA-N,3032771.0,"This molecule is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It is functionally related to a thiamine(1+).",CHEMBL4303665,,
[C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=O][O][C][Branch1][C][C][=O],C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O,1,FEJKLNWAOXSSNR-UHFFFAOYSA-N,21102.0,This molecule is a carbonyl compound.,CHEMBL162036,,
[C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][N][Ring1][O][C][C][C][C][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch1],C4=C(C2=C1C3=C(SC1=NC(=O)CN2)CCCC3)C=CC=C4,1,CXEGHCTZKNQDGO-UHFFFAOYSA-N,,,,O=C1CNC(c2ccccc2)=c2c3c(sc2=N1)CCCC3,
[C][=C][Branch2][Branch1][C][C][Branch2][Ring2][=N][S][C][Branch1][S][/C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][=C][Branch2][Ring1][Branch1][N][Branch1][S][C][C][=C][Branch1][#Branch2][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][N][C][=O][/C][=O][C][=C][C][=C][Ring2][Ring2][Ring1],C3=C(C(SC(/CCOC(C1=CC=CC=C1)=O)=C(N(CC2=C(N=C(N=C2)C)N)C=O)/C)=O)C=CC=C3,1,AZJUFRDUYTYIHV-NKFKGCMQSA-N,3036235.0,This molecule is a benzoate ester.,,CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,
[C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][\C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][=C][/C][C][N+1][Branch1][C][O-1][Branch1][C][C][C],C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C,1,CMPHKNLTWCBULI-YVLHZVERSA-N,6537316.0,"cid is 6537316,compound_name is (3E)-3-(7-Chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine oxide,cid_paras is 6537316,Molecular_Weight is 325.8,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 325.1233420,Monoisotopic_Mass is 325.1233420,Topological_Polar_Surface_Area is 18.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 470,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 1,Compound_Is_Canonicalized is Yes",,C[N+](C)([O-])CCC=C1c2ccccc2C=Cc2c(Cl)cccc21,
[ClH0].[C][=C][C][=C][C][=C][Ring1][=Branch1][NH0][Branch1][#C][C][=C][Ring1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[Cl].C1=CC=CC2=C1[N](C=C2CCC3=CC=NC=C3)CC4=CC=CC=C4,1,IFCUKQVLIQNASS-UHFFFAOYSA-N,,,,[Cl].c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1,
[C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C(C1=CC=CC=C1)O,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@@H1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Br][C][C][O][Ring1][=Branch2][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][N][Branch1][Branch1][C][Ring2][Ring1][#Branch1][C],[C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C,1,DIKLCFJDIZFAOM-INIZCTEOSA-N,,,CHEMBL2106005,,
[C@H1][Branch1][C][O][Branch2][Ring2][#Branch1][/C][=C][/C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][O][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][C][Branch1][Ring2][O][C][C][=O],[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O,1,ZADJRRFMOOACHL-WQICJITCSA-N,6918165.0,"cid is 6918165,compound_name is ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate,cid_paras is 6918165,Molecular_Weight is 466.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 9,Exact_Mass is 466.21555225,Monoisotopic_Mass is 466.21555225,Topological_Polar_Surface_Area is 76,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 748,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,
[C@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][Ring1][C][O][=O],[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(C5=CC=CC=C5)=O)C(CO)=O,1,SOQJPQZCPBDOMF-YCUXZELOSA-N,5282492.0,This molecule is a 21-hydroxy steroid.,CHEMBL1200376,,
[C@][Branch2][=Branch1][C][C@@][Branch2][Ring2][=N][C@@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][Branch1][O][Branch1][#Branch2][O][C][Branch1][Branch1][C][C][C][C][=O][C][Branch1][Ring1][C][O][=O][C],[C@]14([C@@]([C@@H](C)C[C@H]1[C@H]3[C@]([C@@]2(C(=CC(=O)C=C2)CC3)C)(F)[C@H](C4)O)(OC(CCCC)=O)C(CO)=O)C,1,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,,
[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=C2CC1(CCCC1)CC(=O)N2CCNCC4COc3ccccc3O4,1,BVMYCHKQPGEOSI-UHFFFAOYSA-N,60769.0,This molecule is an azaspiro compound.,CHEMBL1487115,,
[C][Branch2][Ring1][C][C][C][C][Branch1][=Branch2][N][C][Branch1][Ring2][N][Ring1][Branch1][=O][C][S][Ring1][=Branch2][C][C][C][C][Branch1][C][O][=O],C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O,1,YBJHBAHKTGYVGT-UHFFFAOYSA-N,253.0,This molecule is a member of biotins.,CHEMBL1527083,,293491.0
[S][C@H1][N][Branch2][Ring1][=Branch1][C][C][Ring1][Branch1][Branch1][#C][C][C][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][C][Ring1][Branch1][=O][O][C][Branch1][Ring2][C][Ring1][#C][=O],S1[C@H]4N(CC1(C2CN3[C@H](S2)CC3=O)O)C(C4)=O,1,WBHZLVMIBFDJPD-GSUUGLOGSA-N,,,,O=C1CC2SC(C3(O)CN4C(=O)CC4S3)CN12,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][N][C][C][N][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][O][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][=O],C1=CC=CC2=C1C4=C([NH]2)CN3CCN(CC3C4)CCCC(C5=CC=C(C=C5)F)=O,1,YCNCIZWAGQTWBI-UHFFFAOYSA-N,68663.0,This molecule is a member of beta-carbolines.,CHEMBL136711,,82329.0
[C][=N][C][=Branch2][#Branch1][=Branch1][=N][C][=Branch2][=Branch1][S][=C][Ring1][=Branch1][C][N][Branch2][=Branch1][=Branch1][C][=Branch2][Branch1][P][=C][Branch2][Ring2][=C][S][S][C][=Branch2][Ring1][=Branch2][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][Branch1][C][N][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][/C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][C][=O][N][C],C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C,1,IWXAZSAGYJHXPX-BCEWYCLDSA-N,3034022.0,This molecule is an organic molecular entity.,CHEMBL1987005,,
[C@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][C][=O][Branch1][=Branch1][C][Branch1][C][O][=O][N][C][Branch1][C][C][=O],[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O,1,XUYANFPPYJSBPU-QMMMGPOBSA-N,65977.0,This molecule is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a N-acetyl-L-amino acid and a L-ornithine derivative. It is a conjugate acid of a bisorcic(1-).,CHEMBL3989425,,
[C][=C][Branch2][Ring1][=C][C][=C][Branch1][P][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][C][C][C][C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4,1,XVGOZDAJGBALKS-UHFFFAOYSA-N,125564.0,This molecule is an organic molecular entity.,CHEMBL178803,,
[C@@][Branch2][Ring2][#Branch2][C][Branch2][Ring2][C][C@H1][Branch1][P][N][Branch1][#Branch2][C][C][Branch1][Branch1][C][C][Ring1][Ring1][O][C][C][Ring1][O][C][C][=C][Ring1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][Branch1][C][C][C][C][C],[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC,1,ZDXGFIXMPOUDFF-XLIONFOSSA-N,443406.0,This molecule is a benzazocine.,CHEMBL606367,,
[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][Branch1][C][C][C][Br],C1=CC(=CC2=C1NC(=O)OC2(C)C)Br,1,JRXGULDSFFLUAO-UHFFFAOYSA-N,30630.0,"CID is 30630,compound_name is Brofoxine,cid_paras is 30630,Molecular_Weight is 256.1,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 254.98949,Monoisotopic_Mass is 254.98949,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 255.0,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",CHEMBL2106168,,
[C][C][Branch1][#C][C][Branch1][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=O][Br][C],CC(C(C(NC(N)=O)=O)Br)C,1,CMCCHHWTTBEZNM-UHFFFAOYSA-N,2447.0,This molecule is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.,CHEMBL1515611,,
[C][Branch1][C][Br][Branch1][C][Br][Br],C(Br)(Br)Br,1,DIKBFYAXUHHXCS-UHFFFAOYSA-N,5558.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Denser than water (density: 2.9 g / cm3 ) and slightly soluble in water. Hence sinks in water. Nonflammable. Toxic by ingestion, inhalation and skin absorption. A lachrymator. Used as a solvent and to make pharmaceuticals. Often stabilized with 1 to 3% ethanol.",CHEMBL345248,,
[C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][O][C][Branch1][C][N][=O],C1=C(C(=C(C=C1Br)C)O)C(N)=O,1,KEYYFWXKFRRLOZ-UHFFFAOYSA-N,,,CHEMBL2105538,,
[C][=C][Branch1][=C][C][C][Branch1][=Branch2][N][C][Branch1][Ring2][C][Ring1][Branch1][=O][=O][C][=C][C][=C][Ring1][=N][Br],C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br,1,UTVDIOAGFGTMTM-UHFFFAOYSA-N,,,CHEMBL2107507,,
[C][=C][Branch1][C][Br][S][C][=C][Ring1][=Branch1][C][=Branch1][#C][=N][C][C][=N][N][=C][Branch1][=Branch1][NH0][Ring1][#Branch2][Ring1][Branch1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl,1,UMSGKTJDUHERQW-UHFFFAOYSA-N,2451.0,This molecule is an organic molecular entity.,CHEMBL32479,,
[C@@H1][Branch2][Ring1][Branch2][C][C][NH0][C][=C][Branch1][=N][C][Branch1][=Branch2][N][=C][Branch1][Ring2][N][Ring1][=Branch1][N][=O][N][=C][Ring1][O][Branch1][Ring1][C][O][O],[C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O,1,QOVUZUCXPAZXDZ-RXMQYKEDSA-N,135410214.0,This molecule is an acyclic guanosine analog with activity against herpes simplex virus (HSV). This molecule is phosphorylated to its triphosphate form by HSV thymidine kinase in infected cells and acts as a specific inhibitor of the viral DNA polymerase. It is incorporated into both RNA and DNA but only inhibits DNA synthesis.,CHEMBL1744042,,
[C][=C][Branch1][#C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C,1,QTNZYVAMNRDUAD-UHFFFAOYSA-N,16426.0,This molecule is an anilide and a member of acetamides.,CHEMBL2104218,,
[C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C@@H1][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C@@H1][C][=C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C].[H+1].[Cl-1],[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-],1,QZRUMKUMFJJARD-AAJWHBHYSA-N,6852400.0,"cid is 6852400,compound_name is (+)-Butaclamol hydrochloride,cid_paras is 6852400,Molecular_Weight is 398.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 397.2172423,Monoisotopic_Mass is 397.2172423,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 553,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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,Solubility is 59.3[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1256753,,
[C][=C][Branch1][Branch2][C][Branch1][Ring2][C][C][C][=O][C][=C][C][=C][Ring1][O][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4,1,DVLBYTMYSMAKHP-UHFFFAOYSA-N,12598.0,This molecule is a member of phenothiazines.,CHEMBL1697826,,
[C][Branch1][#Branch2][C][Branch1][Branch1][C][C][C][C][C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][O][=O],C(C(CCCC)CC)NC(CC(C)O)=O,1,WTBQLHRVRKXSPX-UHFFFAOYSA-N,65780.0,This molecule is a fatty amide.,CHEMBL452859,,
[C@][C@][Branch2][Ring1][S][C@H1][Branch1][#C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][O][C][C][=C][Ring1][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][Branch2][C][C][C][C][Ring2][Ring1][#Branch1][O],[C@]235[C@]([C@H](N(CC1CCC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,1,IFKLAQQSCNILHL-QHAWAJNXSA-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.,CHEMBL33986,,15488.0
[C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch2][Ring1][#C][C][C@@H1][Branch1][Ring2][C][Ring1][S][C][Branch2][Ring1][Ring1][N][Branch1][Branch2][C][Branch1][Ring2][N][C][C][=O][C][C][C][N][Branch1][C][C][C][=O][C][C][=C],[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H](C4)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C,1,KORNTPPJEAJQIU-KJXAQDMKSA-N,54746.0,"These molecules is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.",CHEMBL1201087,,
[C][=N][C][=C][Branch2][Ring1][#Branch1][NH0][Ring1][Branch1][C][C][N][C][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=C][N][Branch1][C][C][C][Branch1][=Branch1][N][Ring2][Ring1][Branch1][C][=O][=O],C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O,1,UJSKUDDDPKGBJY-UHFFFAOYSA-N,5489638.0,This molecule is an oxopurine.,CHEMBL2104207,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][#Branch1][=N][C][Branch1][O][O][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][C][Branch1][Branch1][N][Ring1][=N][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3,1,PXBVEXGRHZFEOF-UHFFFAOYSA-N,37367.0,This molecule is a benzodiazepine.,CHEMBL1095282,,
[C][C][C][Branch1][=N][C][Branch1][=Branch1][C][C][Ring1][Branch1][=O][C][C][Ring1][Branch2][Branch1][C][C][C],CC12C(C(CC1=O)CC2)(C)C,1,DSSYKIVIOFKYAU-UHFFFAOYSA-N,2537.0,"This molecule appears as a colorless or white colored crystalline powder with a strong mothball-like odor. About the same density as water. Emits flammable vapors above 150 °F. Used to make moth proofings, pharmaceuticals, and flavorings.",CHEMBL15768,,
[C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][/C][C][C][C][C][=N][\O][C][C][N][C][N],C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N,1,ZIWQJHATUBOOFD-SDXDJHTJSA-N,,,,CCCCCC(=NOCCN)c1ccc(C)c(N)c1,
[C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][N][Branch1][C][C][C][S][C][C][C][C],C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC,1,IZLPZXSZLLELBJ-UHFFFAOYSA-N,10240.0,This molecule is a diarylmethane.,CHEMBL2110809,,
[C][Branch2][Ring1][=Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][C][C][C][O][C][Branch1][C][N][=O],C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O,1,ZWGPHQZXAPWKOV-UHFFFAOYSA-N,13743.0,This molecule is a member of barbiturates.,CHEMBL2104020,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(N(CC(=O)N2C)C(N)=O)C3=CC=CC=C3,1,HFFJORVBQWPILU-UHFFFAOYSA-N,,,CHEMBL2106492,,
[C][=C][Branch1][N][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][#C][C][=C][C][=C][Ring1][=N],C1=C(C(OC(N)=O)C#C)C=CC=C1,1,MTTYXGPMZKRTCI-UHFFFAOYSA-N,19111.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL2105609,,
[O][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][C][C][Ring1][=C][O],O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O,1,VPBLOJFGPORKQA-UHFFFAOYSA-N,,,CHEMBL2106463,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][Ring2][O][Ring1][#Branch2][=O],C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O,1,KYCBWEZLKCTALM-UHFFFAOYSA-N,29083.0,This molecule is a benzoxazine.,CHEMBL2104164,,
[C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][C][C][C][N][C][C][C][Branch1][N][O][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=O][C][C][Ring1][=N][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch2][F],C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F,1,HJSFDYCHYVGVDC-UHFFFAOYSA-N,,,CHEMBL2106549,,
[C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=C][Branch1][Branch1][S][Ring2][Ring1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][C][=O],C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O,1,XZSMZRXAEFNJCU-UHFFFAOYSA-N,18104.0,"This molecule is an antipsychotic drug, used in hospitalized patients in the management of chronic schizophrenic psychoses.",CHEMBL1201328,,
[C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][SH0][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][O][=O],C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O,1,UCAGLBKTLXCODC-UHFFFAOYSA-N,8739.0,This molecule is a sulfonamide.,CHEMBL414,,388.0
[C@@H1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][Branch1][C][C][N],[C@@H](C(C1=CC=CC=C1)=O)(C)N,1,PUAQLLVFLMYYJJ-ZETCQYMHSA-N,62258.0,This molecule is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.,CHEMBL2104047,,
[C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][P][C][C][Branch1][N][N][C][C][Branch1][=Branch1][N][C][C][Ring1][=Branch1][=O][=O][C][Branch1][Ring2][C][Ring1][#C][=O][Cl],C1=CC(=CC=C1C3CN(CC(N2CC(NCC2)=O)=O)C(C3)=O)Cl,1,QPKMIYNBZGPJAR-UHFFFAOYSA-N,65919.0,"CID is 65919,compound_name is Cebaracetam,cid_paras is 65919,Molecular_Weight is 335.78,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 335.1036691,Monoisotopic_Mass is 335.1036691,Topological_Polar_Surface_Area is 69.7,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 491.0,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",CHEMBL2105942,,
[O][C][O][C][Branch2][Ring1][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch2][Branch1][C][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][C][Branch1][=C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Ring2][Ring1][O][O][C][Branch2][Ring1][Ring2][O][C][C][O][C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Ring2][Branch1][O][O],OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,1,WJMRYHIVTCVMEG-UHFFFAOYSA-N,10396449.0,"cid is 10396449,compound_name is (2R,3R,4R,5R,6R)-5-[(2R,3R,4S,6S)-3-hydroxy-4-(2,2,2-trichloro-1-hydroxyethoxy)-6-[2-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxy-4-[2-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxy]ethoxy]-6-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxymethyl]oxane-2,3-diol,cid_paras is 10396449,Molecular_Weight is 1136.1,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 19,Rotatable_Bond_Count is 27,Exact_Mass is 1135.880711,Monoisotopic_Mass is 1129.889562,Topological_Polar_Surface_Area is 252,""Unit"":""Ų"",Heavy_Atom_Count is 61,Formal_Charge is 0,Complexity is 1190,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,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",,OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,
[C@@H1][Branch2][Ring2][O][/C][=C][/C][=C][Branch2][Ring1][#C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][#C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][O][=O][O][O],[C@@H](/C=C/C1=C(N=C(C(=C1C2=CC=C(C=C2)F)COC)C(C)C)C(C)C)(C[C@H](CC(O)=O)O)O,1,SEERZIQQUAZTOL-ANMDKAQQSA-N,446156.0,"This molecule is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).",CHEMBL1477,,
[C][C][=C][C][=Branch1][#Branch1][=N][N][C][Ring1][=Branch1][=O][C],CC1=CC(=NNC1=O)C,1,ZPRPJXHUPKXCTE-UHFFFAOYSA-N,193965.0,"CID is 193965,compound_name is Cetohexazine,cid_paras is 193965,Molecular_Weight is 124.14,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 124.063662883,Monoisotopic_Mass is 124.063662883,Topological_Polar_Surface_Area is 41.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 203.0,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",CHEMBL2105939,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][C],C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C,1,PKUBDVAOXLEWBF-UHFFFAOYSA-N,10358610.0,"cid is 10358610,compound_name is Cetophenicol,cid_paras is 10358610,Molecular_Weight is 320.16,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 319.0378133,Monoisotopic_Mass is 319.0378133,Topological_Polar_Surface_Area is 86.6,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 343,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 1,Compound_Is_Canonicalized is Yes",,CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,
[C][=C][Branch2][Ring2][C][C][N][Branch2][Ring1][O][C][=Branch2][Ring1][=Branch1][=C][Branch1][=Branch2][S][C][Branch1][Ring2][O][C][C][=O][/C][C][O][C][Branch1][Ring2][O][C][C][=O][/C][C][=O][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=N][Ring2][Ring1][O][C][N],C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N,1,YBROOZNJUDHTGE-QINSGFPZSA-N,3033983.0,This molecule is an aminopyrimidine.,CHEMBL2105985,,
[C@@H1][Branch2][Ring1][#Branch1][O][C][O][C@@H1][Branch1][=Branch2][O][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C][O],[C@@H]2(OC1O[C@@H](O[C@@H]1[C@H]2O)C(Cl)(Cl)Cl)[C@H](O)CO,1,OJYGBLRPYBAHRT-KDBHAWNWSA-N,,,,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,
[C][Branch2][Ring1][C][C][Branch1][=C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][C][Branch1][C][C][Branch1][C][C][O],C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O,1,QVFWZNCVPCJQOP-UHFFFAOYSA-N,19094.0,This molecule is a tertiary alcohol.,CHEMBL2104116,,
[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][SH0][Branch1][O][C][C][C][Branch1][Branch1][N][Ring1][=Branch1][C][=O][=Branch1][C][=O][=O][Cl],C1=CC(=CC=C1C2[S](CCC(N2C)=O)(=O)=O)Cl,1,WEQAYVWKMWHEJO-UHFFFAOYSA-N,2717.0,"This molecule is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.",CHEMBL1200714,,
[C][Branch1][C][Cl][Branch1][C][Cl][Cl],C(Cl)(Cl)Cl,1,HEDRZPFGACZZDS-UHFFFAOYSA-N,6212.0,"This molecule is a colorless liquid with a pleasant, nonirritating odor and a slightly sweet taste. It will burn only when it reaches very high temperatures. In the past, chloroform was used as an inhaled anesthetic during surgery, but it isn't used that way today. Today, chloroform is used to make other chemicals and can also be formed in small amounts when chlorine is added to water. Other names for chloroform aretrichloromethaneandmethyl trichloride.",CHEMBL44618,,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][C][O][=O][=O],C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O,1,RVMGXWBCQGAWBR-UHFFFAOYSA-N,2741.0,This molecule is a member of chromones.,CHEMBL83628,,48302.0
[C@@][Branch2][Branch1][#C][C@@][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][Branch1][O][Ring2][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][N][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O,1,LUKZNWIVRBCLON-GXOBDPJESA-N,6918155.0,This molecule is an organic molecular entity.,CHEMBL2040682,,
[C][=C][Branch2][Ring2][Branch2][S][C][=C][Ring1][Branch1][C][=Branch2][Ring1][=Branch1][=N][C][C][=N][N][=C][Branch1][=Branch1][NH0][Ring1][#Branch2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Br],C1=C(SC2=C1C(=NCC3=NN=C([N]23)C4CCCCC4)C5=CC=CC=C5Cl)Br,1,ZOSHXIXUCKESEG-UHFFFAOYSA-N,,,CHEMBL2105986,,
[C@H1][C][Branch2][Ring1][=C][C@@][Branch1][S][O][C][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][C][C][Branch1][C][O][C@@][Branch1][C][F][C][Ring2][Ring1][#Branch1][C][C][=Branch2][Ring1][Ring2][=C][C][Ring1][#Branch1][Branch1][=N][C][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Cl][C][C][#N][C],[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)COC(=O)C)(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C#N)C,1,SOESEFMFRCCMQV-OWWZPPRQSA-N,,,,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C,
[C@@][Branch2][Ring1][Ring2][C@H1][Branch1][O][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][O],[C@@]1([C@H](C2CCC1CC2)NC(C)C)(C3=CC(=C(C=C3)Cl)Cl)O,1,MQILJMOEUMZBHK-BRXCMPCDSA-N,10381819.0,"cid is 10381819,compound_name is Cilobamina,cid_paras is 10381819,Molecular_Weight is 328.3,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 327.1156697,Monoisotopic_Mass is 327.1156697,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 370,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 1,Compound_Is_Canonicalized is Yes",CHEMBL1907376,CC(C)NC1C2CCC(CC2)C1(O)c1ccc(Cl)c(Cl)c1,
[C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][N],C(C1CCCCC1)NN,1,BDHMBGHSWFWYSP-UHFFFAOYSA-N,,,CHEMBL2106052,,
[C][C][Branch1][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C],CC(C(C1CCCCC1)O)C,1,DZNUOUOIPRQTTB-UHFFFAOYSA-N,,,CHEMBL2106472,,
[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring2][C][O][C][O][C][Ring1][Branch2][=O][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N],C1=CC(=CC=C1N2CC(COC)OC2=O)OCC3=CC(=CC=C3)C#N,1,MVVJINIUPYKZHR-UHFFFAOYSA-N,,,CHEMBL2104092,,
[C][=C][Branch2][Ring1][P][C][=Branch2][Ring1][O][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][\C][=C][\C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][O][C][O][C][O][C],C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC,1,MDGVCMGGLSOVIQ-MDZDMXLPSA-N,20055448.0,"cid is 20055448,compound_name is (Z)-1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one,cid_paras is 20055448,Molecular_Weight is 333.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 333.19400834,Monoisotopic_Mass is 333.19400834,Topological_Polar_Surface_Area is 48,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 390,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2104186,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][P][=N][C][Branch1][C][O][C][Branch1][Branch2][N][Ring1][Branch2][C][C][C][#N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F,1,XAXMYHMKTCNRRZ-UHFFFAOYSA-N,3033621.0,"This molecule is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.",CHEMBL2104926,,
[C][=C][Branch1][C][Cl][C][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][#Branch1][C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Cl][=O][N][Branch1][N][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=O][C],C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C,1,GUHPHHSNJRSHLJ-UHFFFAOYSA-N,,,CHEMBL2104597,,
[C@][Branch2][=Branch1][=C][C@H1][Branch2][Ring2][=Branch2][C][C@@][Branch1][C][F][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][C@H1][O][C][Branch2][Ring1][#Branch1][O][C@@][Ring2][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][Branch1][C][C][C][C],[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C,1,TZBDXWBBMOEVPI-QHMKGHKGSA-N,,,,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)C2CC2)O1,
[C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][C][=C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][N][Branch1][Branch1][C][C][Ring1][=C][C],C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C,1,AGBTZJDOBMDLPR-UHFFFAOYSA-N,,,CHEMBL2104117,,
[C][=C][Branch1][#C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][O][C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O],C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O,1,BVPWJMCABCPUQY-UHFFFAOYSA-N,2780.0,This molecule is a member of piperidines.,CHEMBL325109,,
[C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][C][O][Ring1][Branch1][Cl],C1=C(C(=C(C=C1)Cl)NC2=NCCO2)Cl,1,LZQLXSNYZUENIF-UHFFFAOYSA-N,,,CHEMBL2104119,,
[C@@][Branch1][C][F][C@H1][Branch2][Ring1][P][C@H1][C@@][Branch2][Ring1][Ring2][C@@][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][O][C][=Branch1][C][=O][C][Cl][Branch1][=Branch1][C][C][Ring1][S][=O][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][O][Ring1][#Branch1][C],[C@@]23(F)[C@H]([C@H]1[C@@]([C@@]([C@H](C1)C)(O)C(=O)CCl)(CC2=O)C)CCC4=CC(=O)C=C[C@]34C,1,XXIFVOHLGBURIG-OZCCCYNHSA-N,71387.0,"This molecule is a corticosteroid that is often employed topically as a treatment for a variety of conditions such as eczema, psoriasis, various forms of dermatitis, and also for certain ophthalmologic conditions. Topical clobetasone butyrate has shown minimal suppression of the Hypothalamic-pituitary-adrenal axis.",,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl,
[C@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C][Branch1][Ring2][C][Ring1][P][=O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][=Branch2][O][C][Branch1][Ring2][C][C][C][=O][C][Branch1][Ring1][C][Cl][=O],[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O,1,FBRAWBYQGRLCEK-AVVSTMBFSA-N,71386.0,This molecule is an organic molecular entity.,CHEMBL577673,,206291.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][=C][C][=C][Ring1][Branch2],C1=C(Cl)C=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5,1,QAZKXHSIKKNOHH-UHFFFAOYSA-N,2793.0,This molecule is a dibenzooxazepine.,CHEMBL2104103,,
[C@@][Branch1][C][Cl][C][Branch2][Branch1][C][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][C][Ring1][=N][C][C][Branch1][P][C][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][O][Branch1][#Branch1][C][C][Ring2][Ring1][=Branch2][O][C][C],[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1,YMTMADLUXIRMGX-KSXGCUBKSA-N,,,CHEMBL63427,,
[C@H1][Branch2][Branch1][=N][C][=C][C][Branch2][Branch1][=Branch1][C][=C][C@@][Ring1][=Branch1][Branch2][Ring2][=N][C][Branch2][Ring2][Branch2][C@@H1][Branch1][Ring2][C][Ring1][#Branch2][C@@H1][C][C@H1][Branch2][Ring1][O][C@H1][Branch1][N][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][=O][C@@][Ring1][N][Branch1][C][C][C][C@@H1][Ring2][Ring1][C][O][C][Cl][C][=O][F],[C@H]2(C1=CC(C=C[C@@]1(C4([C@@H](C2)[C@@H]3C[C@H]([C@H](C(COC(=O)C)=O)[C@@]3(C)C[C@@H]4O)C)Cl)C)=O)F,1,ARPLCFGLEYFDCN-JIAFSOTFSA-N,,,,CC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,
[C@@][Branch1][C][Cl][C][Branch2][Branch1][#C][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][C][Ring1][=N][C][C][Branch2][Ring1][=N][C][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][C][Ring2][Ring1][#C][O][C][C],[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(CC4O)C)C,1,SXYZQZLHAIHKKY-OROMMWLNSA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][N][Branch1][C][C][C],C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(=O)N3CCCN(C)C,1,VWXGRWMELBPMCU-UHFFFAOYSA-N,,,CHEMBL2110801,,
[C][=C][Branch2][Ring1][Branch1][C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][C][C][C][C][Ring1][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][Cl],C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl,1,FFCARBNHUSWRGK-UHFFFAOYSA-N,,,CHEMBL2106084,,
[C][=C][Branch2][Ring2][=N][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][O][Cl][C][Branch1][C][F][Branch1][C][F][F],C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F,1,LZFSKNPPWIFMFL-UHFFFAOYSA-N,,,CHEMBL2111071,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][\C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=C][/C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4,1,WFPIAZLQTJBIFN-DVZOWYKESA-N,5311507.0,"This molecule is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.",CHEMBL53904,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][=O][=O],C1=CC=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=O)=O,1,FXZJKVODWNYPKK-UHFFFAOYSA-N,,,CHEMBL2110792,,
[C@H1][C@H1][C@@][Branch1][P][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][O][C][C][Ring1][#Branch2][Branch2][Ring2][Ring1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Ring1][=C][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch1][Cl][C][O][C],[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)C(=C4)Cl)C)O)C,1,YTJIBEDMAQUYSZ-FDNPDPBUSA-N,5284535.0,This molecule is a 21-hydroxy steroid.,CHEMBL1697832,,
[C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=O],C(C(Cl)(Cl)Cl)OC(OCC(Cl)(Cl)Cl)=O,1,IEPBPSSCIZTJIF-UHFFFAOYSA-N,,,CHEMBL2104188,,
[C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][O][C][C][C][N][Branch1][Ring2][C][C][#C][C],C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C,1,BTFHLQRNAMSNLC-UHFFFAOYSA-N,4380.0,"This molecule is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.",CHEMBL8706,,
[C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch2][Cl],C3=C(C(C2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)=O)C=CC(=C3)Cl,1,OCXLBOACUPDBRL-UHFFFAOYSA-N,,,CHEMBL2110929,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],C1=C(Cl)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4,1,XRYLGRGAWQSVQW-UHFFFAOYSA-N,1238.0,This molecule is a dibenzothiepine.,CHEMBL64249,,
[C][=C][Branch1][Ring1][C][C][S][C][=C][Ring1][#Branch1][C][=Branch1][O][=N][C][C][Branch1][Branch1][N][Ring1][#Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(CC)SC2=C1C(=NCC(N2C)=O)C3=CC=CC=C3Cl,1,CHBRHODLKOZEPZ-UHFFFAOYSA-N,2811.0,"This molecule is an organic molecular entity., This molecule is a thienodiazepine, not approved for sale in the U.S. or Canada, but has been approved in the U.K. It is a schedule IV drug in Canada., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative, not approved for sale in the U.S. or Canada, but has been approved in the U.K. It is a schedule IV drug in Canada.This molecule acts at the benzodiazepine receptors (BZD). This agonizes the action of GABA, increasing the frequency of opening of the channel chlorinates and penetration of the ions chlorinates through the ionophore. Increase in membrane polarization decreases the probability of discharge of neurons.",CHEMBL1697737,,
[C@][Branch2][=Branch1][#Branch1][C@H1][Branch2][Ring2][=Branch2][C][C@@][Branch1][C][F][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][C@H1][Branch2][Ring1][Branch1][C@][Ring2][Ring1][=Branch1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][S][C][Cl][=O][C][C],[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]([C@]4(OC(=O)CC)C(SCCl)=O)C)C,1,MVLBCBPGBUAVJQ-ZHLGSTKJSA-N,124385762.0,"cid is 124385762,compound_name is [(6S,8R,9R,10S,11S,13S,14S,16R,17R)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate,cid_paras is 124385762,Molecular_Weight is 517.0,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 516.1548793,Monoisotopic_Mass is 516.1548793,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 986,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 1,Compound_Is_Canonicalized is Yes",,CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
[C][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Branch2],CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1,1,WXFFTUKVTRHPLQ-UHFFFAOYSA-N,,,CHEMBL4754653,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][Branch1][#C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][O][C][Ring1][=C][Branch1][C][C][C][C][C],C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC,1,IUUBFDSJJHOTDI-UHFFFAOYSA-N,,,CHEMBL2104583,,
[C@H1][C][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][O][C@H1][Branch1][O][C][Branch1][#Branch1][C][C@@H1][Ring1][#Branch2][C][C][=O][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][#C][O][C][C][C][N][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][Ring1],[C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6,1,JMPUQJQXECRLKY-MNABOLNXSA-N,,,,CCC1CC(=O)C2Oc3c(OC)ccc4c3C23CCN(CC2CC2)C(C4)C13,
[C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][=C][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][=Branch1][C][=O][C][O],CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1,QVTPFMPYKMLGGK-PVXFRMQWSA-N,20055458.0,"cid is 20055458,compound_name is Cormethasone,cid_paras is 20055458,Molecular_Weight is 428.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 428.18105844,Monoisotopic_Mass is 428.18105844,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 884,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",,CC1CC2C3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,
[C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][=C][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][C],C(O)C(=O)C4(O)C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)CC3)CC4)C,1,WHBHBVVOGNECLV-UHFFFAOYSA-N,227112.0,This molecule is a 21-hydroxy steroid.,CHEMBL1705958,,
[C@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C][Branch1][Ring2][C][Ring1][S][=O][C][C][C@@][Ring2][Ring1][Ring2][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)C(C3)=O)CC[C@@]4(C(COC(C)=O)=O)O)C,1,ITRJWOMZKQRYTA-RFZYENFJSA-N,5745.0,This molecule is a corticosteroid hormone.,CHEMBL1650,,
[C@H1][C@H1][C@@][Branch2][Ring2][=C][C@][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch2][C][O][C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][SH0][Branch1][C][O][=Branch1][C][=O][=O][=O][=O][Branch1][C][O][C@@H1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][Branch2][Ring2][P][C][C@@H1][Branch2][Ring2][O][C@@H1][Ring2][Ring1][O][C@@][Branch2][Ring2][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=N][NH0][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring2][N][C][C][O][C],[C@H]37[C@H]2[C@@]([C@](C(COC(C1=CC(=CC=C1)[S](O)(=O)=O)=O)=O)(O)[C@@H](C2)C)(C[C@@H]([C@@H]3[C@@]4(C(=CC5=C(C4)C=N[N]5C6=CC=CC=C6)C(=C7)C)C)O)C,1,ZKIDWWQMNXGYHV-BYJSBFAFSA-N,11765061.0,"cid is 11765061,compound_name is 3-[2-[(1S,2R,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid,cid_paras is 11765061,Molecular_Weight is 672.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 672.25053741,Monoisotopic_Mass is 672.25053741,Topological_Polar_Surface_Area is 164,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1480,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,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",CHEMBL2106054,,
[C@H1][C@H1][C@@][Branch2][Ring1][=Branch2][C@][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][C][Branch2][Ring2][P][C][C@@H1][Branch2][Ring2][O][C@@H1][Ring2][Ring1][C][C@@][Branch2][Ring2][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=N][NH0][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring2][Ring1][C][C][O][C],[C@H]26[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC4=C(C3)C=N[N]4C5=CC=CC=C5)C(=C6)C)C)O)C,1,RKHQGWMMUURILY-UHRZLXHJSA-N,66249.0,This molecule is a steroid. It derives from a hydride of a pregnane.,CHEMBL2105842,,
[C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C],C1=CC=NC=C1C2N(C(=O)CC2)C,1,UIKROCXWUNQSPJ-UHFFFAOYSA-N,408.0,This molecule is a member of pyrrolidines and a member of pyridines.,CHEMBL664,,8934.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=O],C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O,1,DRNINDKQWDOFMO-UHFFFAOYSA-N,,,CHEMBL2106088,,
[C][C][Branch2][Ring1][N][C][C][Branch1][S][O][C][Branch1][O][C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][=O][C][C][Branch1][Ring2][C][Ring1][#C][C][C],CC2(CC(OC(C1NC(=O)CC1)=O)CC(C2)C)C,1,FXAAOALUHHXBSO-UHFFFAOYSA-N,60724.0,"CID is 60724,compound_name is (3,3,5-Trimethylcyclohexyl) 5-oxopyrrolidine-2-carboxylate,cid_paras is 60724,Molecular_Weight is 253.34,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 253.1677936,Monoisotopic_Mass is 253.1677936,Topological_Polar_Surface_Area is 55.4,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 351.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL4747870,,
[C][Branch2][Ring1][=Branch2][C][Branch1][=N][N][Branch1][Branch2][C][Branch1][Ring2][\C][=C][\C][=O][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][C],C(C(N(C(\C=C\C)=O)CC)C(N(C)C)=O)C,1,LSAMUAYPDHUBQD-RMKNXTFCSA-N,5368010.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL2104177,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][O][O][C][C][Branch1][S][C][O][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][C][C][C][Ring1][S][=O],C1=CC=CC=C1NC(OCC3(COC(NC2=CC=CC=C2)=O)CCCC3)=O,1,IRZVVDMCEZNNCW-UHFFFAOYSA-N,72076.0,This molecule is a carbamate ester.,CHEMBL2104142,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][C][C][C],C1=CC=CC2=C1C3=C([NH]2)CCC(C3)N(C)C,1,WZXJEMXDECWINY-UHFFFAOYSA-N,,,CHEMBL2104160,,
[C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O][=O][C],C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C,1,WTYGAUXICFETTC-UHFFFAOYSA-N,5838.0,This molecule is a member of barbiturates.,CHEMBL268164,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C,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@][Branch2][Ring2][#Branch2][C][Branch1][O][C][Branch1][Ring2][C][Ring1][Ring1][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][=C][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C][C],[C@]23(C1(C(C1)CC2)[C@H](O)C[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(=O)C)C)C,1,UGIARLNNAPRCPF-VMOOXPTGSA-N,,,,CC(=O)C1CCC2C3CC(O)C45CC4CCC5(C)C3CCC12C,
[C][=N][C][=Branch2][Ring1][#C][=N][C][=Branch2][Ring1][=Branch2][=C][Ring1][=Branch1][C][N][Branch1][S][C][Branch1][C][/C][=C][\C][C][O][C][=Branch1][C][=O][S][Ring1][#Branch1][C][=O][N][C],C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)C,1,LLJDJQYGZBQFIF-DHZHZOJOSA-N,10357917.0,"cid is 10357917,compound_name is Cycotiamine,cid_paras is 10357917,Molecular_Weight is 308.36,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 308.09431156,Monoisotopic_Mass is 308.09431156,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 443,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 1,Compound_Is_Canonicalized is Yes",,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][Branch1][C][N][=O],C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O,1,APBVLLORZMAWKI-UHFFFAOYSA-N,,,CHEMBL1868301,,
[C@@][C][C@@H1][Branch1][=C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][#Branch1][=C][Ring2][Ring1][C][Ring1][#Branch1][O][C@@H1][Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][Branch1][S][C][Branch1][Branch1][C][Ring2][Ring1][Branch2][C][Branch1][C][O][Branch1][C][C][C][C][=C][Ring2][Ring1][=C],[C@@]135C67[C@@H](N(CC1)CC2CC2)CC4=CC=C(O)C(=C34)O[C@@H]5C(OC)(C(C6)C(O)(C)C)C=C7,1,VSKIOMHXEUHYSI-IQTTZMOHSA-N,20054882.0,"cid is 20054882,compound_name is Cyprenorphine,cid_paras is 20054882,Molecular_Weight is 423.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 423.24095853,Monoisotopic_Mass is 423.24095853,Topological_Polar_Surface_Area is 62.2,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 824,Isotope_Atom_Count is 0,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 1,Compound_Is_Canonicalized is Yes",CHEMBL4751210,COC12C=CC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,
[C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][=O],C(C1CCCCC1)CC(OCCN(C)C)=O,1,MPOYJPINNSIHAK-UHFFFAOYSA-N,71875.0,This molecule is a fatty acid ester.,CHEMBL2106590,,
[C][=C][Branch2][Ring1][=C][C][Branch1][S][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][#Branch1],C4=C(C(C2C(C1=CC=NC=C1)C2)(C3=CC=CC=C3)O)C=CC=C4,1,KPUSUIKQQCFQCX-UHFFFAOYSA-N,23287.0,"CID is 23287,compound_name is Cyclopropanemethanol, alpha,alpha-diphenyl-2-(4-pyridyl)-, hydrochloride,cid_paras is 23287,Molecular_Weight is 301.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 301.14666423,Monoisotopic_Mass is 301.14666423,Topological_Polar_Surface_Area is 33.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 359.0,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",CHEMBL2110906,,
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Cl],C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl,1,YYGANUVABKDFDW-UHFFFAOYSA-N,,,CHEMBL2104097,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=O],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O,1,HKUCYAHWPVLPFN-UHFFFAOYSA-N,,,CHEMBL2107547,,
[C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][Branch1][=Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Cl],C1=CC(=CC=C1C(C2=NCCN2)(C3=NC=CC=C3)O)Cl,1,DITYEPYMBCHKLF-UHFFFAOYSA-N,,,CHEMBL2110607,,
[C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch1][=C][Ring1][=Branch2][O][C][O][C][C][C][C][C][C][C][C][C][C][O][C],C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC,1,REYUZOLYIOQRIG-UHFFFAOYSA-N,26929.0,This molecule is a dimethoxybenzene.,CHEMBL91688,,
[C][=C][Branch2][Ring1][Ring1][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],C1=C(C(=CC=C1C)CC2=CC=CC=C2)N3CCNCC3,1,YCNCHNSGPIXBFZ-UHFFFAOYSA-N,,,CHEMBL2106176,,
[C][=C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][O][=N][C][=Branch1][C][=O][C][N][Ring1][Branch2][O][C][=C][C][=Branch1][Ring2][=C][Ring1][N][Cl][C][=C][C][=C][Ring2][Ring1][Ring2],C3=C(C1=C2C(=NC(=O)CN1O)C=CC(=C2)Cl)C=CC=C3,1,PSADRZMLSXCSAS-UHFFFAOYSA-N,,,,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,
[C][=N][C][=C][Branch1][#Branch2][NH0][Ring1][Branch1][C][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring1][N][Branch1][Branch1][C][C][C][C][C][Branch1][Branch2][N][Ring1][#C][C][C][C][C][=O][=O],C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O,1,HJPRDDKCXVCFOH-UHFFFAOYSA-N,2984.0,This molecule is an oxopurine.,CHEMBL277465,,8223.0
[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring2][Ring1][Branch1][Ring1][P][C],CC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C,1,KQZSMOGWYFPKCH-UHFFFAOYSA-N,,,,CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][=N][C][=Branch1][S][=N][C][=C][Ring1][=Branch1][N][=C][NH0][Ring1][Branch1][C][O][C][C][O][N],C1=NC(=NC2=C1N=C[N]2COCCO)N,1,OKQHSIGMOWQUIK-UHFFFAOYSA-N,55256.0,This molecule is a prodrug of acyclovir with activity against viruses in the herpesvirus family. This molecule is absorbed from the gastrointestinal tract and is converted to acyclovir by xanthine oxidase. Acyclovir is further converted to cyclovir triphosphate by viral thymidine kinase and competitively inhibits viral DNA polymerase by incorporating into the growing viral DNA chain and terminating further polymerization.,CHEMBL2106725,,
[C@H1][C@H1][C@@][Branch1][C][F][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][=Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C],[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,1,DYCBAFABWCTLEN-PMVIMZBYSA-N,250822.0,This molecule is a corticosteroid hormone.,CHEMBL3250066,,
[C@][Branch2][Ring2][S][O][C][Branch2][Ring2][#Branch1][O][C@@H1][Ring1][Branch1][C][C@@H1][C][Ring1][Branch2][Branch2][Ring1][#Branch2][C][C][Branch1][C][O][C@H1][C][Ring1][#Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][O],[C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO,1,WBGKWQHBNHJJPZ-YWZQBGSISA-N,,,,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,
[C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@][Branch2][Ring1][C][C@H1][Ring1][S][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][Ring1][C][O][=O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(CO)=O)C)O)F,1,VWVSBHGCDBMOOT-IIEHVVJPSA-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.",CHEMBL1766,,
[C][=C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][N][C][C],C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C,1,RHDJRPPFURBGLQ-UHFFFAOYSA-N,56032.0,"This molecule is an α2-adrenergic agonist that is used as a horse sedative. Normally, it is administered in the salt form, detomidine hydrochloride. This drug is prescribed by veterinarians and is marketed as Dormosedan. Currently, it is only approved by the FDA for use in horses but has been studied for use in other large animals.",CHEMBL2110829,,
[C@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][C][C][Branch1][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=O][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O],[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(C5=CC=CO5)=O)C(COC(C)=O)=O,1,DDIWRLSEGOVQQD-BJRLRHTOSA-N,656777.0,This molecule is a corticosteroid hormone.,CHEMBL1697787,,
[C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][=C],[C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3,1,HLFSDGLLUJUHTE-JTQLQIEISA-N,66374.0,"This molecule is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole.",CHEMBL1369896,,
[C][=C][Branch1][#C][C][N][C][=Branch1][Branch1][=N][C][Ring1][Branch1][N][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C],C3=C(C1N2C(=NC1)NCC2)C=CC=C3,1,VVLJQSJNPKNTAT-UHFFFAOYSA-N,,,CHEMBL2104276,,
[C@@H1][Branch1][Branch2][N][C][C][C][C][Ring1][=Branch1][C@@H1][O][C][Branch1][Branch1][O][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[C@@H]1(NCCCC1)[C@@H]2OC(OC2)(C3=CC=CC=C3)C4=CC=CC=C4,1,HGKAMARNFGKMLC-RBUKOAKNSA-N,66270.0,This molecule is a diarylmethane.,CHEMBL1165411,,223221.0
[C@@][Branch1][C][Cl][C][Branch2][Ring1][=N][C][C][Branch1][P][C@][Branch1][C][O][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Branch1][=Branch1][C][C][Ring1][#C][Cl][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][#Branch2][Ring1][#Branch1][C],[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1,CZJXBZPJABCCRQ-LKNWQSDSSA-N,,,,CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(Cl)C12Cl,
[C@@][Branch1][C][Cl][C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][=Branch1][C@][Branch1][C][O][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Ring2][Ring1][C][Cl][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][=N][Ring1][#Branch1][C],[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1,YNNURTVKPVJVEI-KTPJVQSHSA-N,,,,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,
[C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][C][=C][Ring1][#Branch1][C][Branch1][O][N][C][C][N][Branch1][Ring1][C][C][C][C][=O][O][C][Cl],C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl,1,KJBUBVMOTCYBPX-UHFFFAOYSA-N,,,CHEMBL2106106,,
[C@][Branch2][Ring2][S][C@@H1][C@@H1][Branch2][Ring1][S][C][=Branch1][P][=C][O][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C][O][C][Ring2][Ring1][=C],[C@]23([C@@H]1[C@@H](C(=CO[C@H]1OC(=O)CC(C)C)COC(=O)CC(C)C)C[C@@H]2OC(=O)C)OC3,1,PHHROXLDZHUIGO-PNBTUHDLSA-N,65689.0,This molecule is an iridoid monoterpenoid.,CHEMBL550227,,
[C][=C][Branch2][Branch1][O][C][Branch2][Branch1][Branch1][C][Branch2][Ring2][S][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][Branch1][C][N][=O][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][Branch1][C][N][=O][=O][C][C][C][=C][C][=C][Ring2][Ring2][=Branch2],C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2,1,GJJRIOLBUILIGK-UHFFFAOYSA-N,71880.0,This molecule is a member of barbiturates.,CHEMBL2105563,,
[C][=C][Branch2][Ring2][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][C][N][C][C][N][Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][S][F],C4=C(C(C1=CC=C(C=C1)F)CCCN3CCN(CCNC2=CC=CC=C2)CC3)C=CC(=C4)F,1,ITBCJAOQRBZXQE-UHFFFAOYSA-N,,,CHEMBL2110931,,
[C@@][Branch1][C][F][C][Branch2][Branch1][C][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][C][Ring1][=N][C][C][Branch1][P][C][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][O][Branch1][#Branch1][C][C][Ring2][Ring1][=Branch2][O][C][C],[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1,OGPWIDANBSLJPC-KSXGCUBKSA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,
[C@H1][C@@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring2][C][C@][Branch2][Ring1][=C][C@H1][Ring1][P][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][#C][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][=O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(COC(C(C)(C)C)=O)=O)C)O)F,1,UWGRWFCLGQWKPR-GSTUPEFVSA-N,,,CHEMBL2106277,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][=Branch1][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC4(CN(C)CC4)C,1,VRKHTAYPELFGPP-UHFFFAOYSA-N,,,CHEMBL2104641,,
[C][C][Branch1][=N][C][Branch1][=Branch2][N][C][Branch1][Ring2][O][Ring1][Branch1][=O][=O][C],CC1(C(NC(O1)=O)=O)C,1,JYJFNDQBESEHJQ-UHFFFAOYSA-N,3081.0,This molecule is an oxazolidinone.,CHEMBL1099,,
[C][=N][C][=C][Branch1][O][NH0][Ring1][Branch1][C][C][N][Branch1][C][C][C][C][Branch1][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][=N][C][=O][=O],C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O,1,CMKUGKVVUUGBHJ-UHFFFAOYSA-N,10612.0,This molecule is an oxopurine.,CHEMBL1739955,,
[C][N][Branch1][=C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CN(C(C)CC1=CC=CC=C1)C,1,OBDSVYOSYSKVMX-UHFFFAOYSA-N,20006.0,This molecule is a member of amphetamines.,,CC(Cc1ccccc1)N(C)C,
[O][=C][N][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring1][=Branch2],O=C2N1C(NC(=O)C1)CC2,1,XTXXOHPHLNROBN-UHFFFAOYSA-N,65955.0,"This molecule has been used in trials studying the treatment of AIDS, Neuropathy, and Acquired Immunodeficiency Syndrome.",CHEMBL337612,,
[C][Branch2][Ring1][Ring2][C][Branch1][S][O][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][Ring1][#Branch2][C][C][C][C][C][C][C][C][C],C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC,1,OWCAKKIRPJUQFO-UHFFFAOYSA-N,,,CHEMBL2104511,,
[C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=N][C][C][Branch1][Branch2][N][N][C][Branch1][C][C][=O][=O][O][C][=C][C][=C][Ring2][Ring1][=Branch1],C2=C(C(C1=CC=CC=C1)(CC(NNC(C)=O)=O)O)C=CC=C2,1,ZLPKTCYXMOJGBC-UHFFFAOYSA-N,,,CHEMBL2105592,,
[C@][C@@][C@H1][Branch1][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][=C][Ring1][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][Ring2][Ring1][Ring2][C@][Branch1][Ring1][O][C][Branch1][S][C@H1][Branch1][Branch1][C][Ring2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring2][Ring1][=C],[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7,1,OIJXLIIMXHRJJH-KNLIIKEYSA-N,443408.0,This molecule is a morphinane alkaloid.,CHEMBL281786,,
[C][=C][Branch2][Ring1][#Branch1][N][=C][NH0][Ring1][Branch1][C][=Branch1][=C][=C][Branch1][Ring1][C][C][C][=Branch1][Ring2][=N][Ring1][Branch2][O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O],C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C(C3=CC=CC=C3)=O,1,NRJVHCSYLGLURI-UHFFFAOYSA-N,,,CHEMBL281164,,7978.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][Branch1][Branch2][C][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch2][C],C1=CC=CC2=C1C3(C4=C(CC2N3)C=CC=C4)C,1,LBOJYSIDWZQNJS-UHFFFAOYSA-N,,,CHEMBL442137,,
[C@][Branch2][Ring2][S][C@@][Branch2][Ring2][O][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C][Ring2][Ring1][Branch1][C][Branch1][=Branch2][O][C][Branch1][Ring2][C][C][C][=O][C][Branch1][C][C][=O],[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O,1,IYBYNRHXGXDDDS-VRRJBYJJSA-N,,,CHEMBL2106538,,
[H+1].[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C].[Cl-1],[H+].C1=C(OC)C(=CC2=C1C(=O)C(C2)CC3CCN(CC3)CC4=CC=CC=C4)OC.[Cl-],1,XWAIAVWHZJNZQQ-UHFFFAOYSA-N,5741.0,"This molecule is the hydrochloride salt of a piperidine derivative with neurocognitive-enhancing activity. Donepezil reversibly inhibits acetylcholinesterase, thereby blocking the hydrolysis of the neurotransmitter acetylcholine and, consequently, increasing its activity. This agent may improve neurocognitive function in Alzheimer's disease, reduce sedation associated with opioid treatment of cancer pain, and improve neurocognitive function in patients who have received radiation therapy for primary brain tumors or brain metastases.",CHEMBL1678,,186097.0
[C][=C][Branch2][Ring1][=N][C][C][N][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][=O][C][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][Branch1][O][O],C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O,1,ZWKFENYDXISLGK-UHFFFAOYSA-N,,,CHEMBL2106204,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][Branch1][O][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=CC=C1C2(C(CN(C2=O)CC)CCN3CCOCC3)C4=CC=CC=C4,1,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@@][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][S][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch2][O][O][N][Branch1][Branch1][C][C][Ring1][#C][C][C][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][Ring1][O][C][O][C],[C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC,1,LCAHPIFLPICNRW-SVYNMNNPSA-N,5463863.0,This molecule is an organic molecular entity.,CHEMBL3989452,,
[C][=C][C][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][N][C][C][=C][C][=C][Ring2][Ring1][C],C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=CC=C3,1,ZEUITGRIYCTCEM-UHFFFAOYSA-N,122252.0,This molecule is a member of thiophenes. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.,CHEMBL424660,,83571.0
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring1][#C],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C(C4=CC=C(F)C=C4)=O)CC5,1,XMUZRUCADGTCPX-UHFFFAOYSA-N,,,CHEMBL2110736,,
[C][Branch1][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][C][Branch2][Ring1][C][N][N][C][Branch1][N][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][=O][=O],C(N1C(CCC1)=O)C(NNC(CN2C(CCC2)=O)=O)=O,1,YPUPYVWSTBYCBY-UHFFFAOYSA-N,,,CHEMBL2104359,,
[C@H1][Branch2][Ring1][Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C][Branch1][Ring1][C][C][=O][C@@H1][Branch1][#Branch1][C][C][C][Ring2][Ring1][C][N][Branch1][C][C][C],[C@H]2(N(C1=CC=C(C(=C1)Cl)Cl)C(CC)=O)[C@@H](CCC2)N(C)C,1,YCRFSKUCDBJWLX-HUUCEWRRSA-N,6917770.0,"cid is 6917770,compound_name is N-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(dimethylamino)cyclopentyl]propanamide,cid_paras is 6917770,Molecular_Weight is 329.3,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 328.1109187,Monoisotopic_Mass is 328.1109187,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 364,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 1,Compound_Is_Canonicalized is Yes",CHEMBL4796422,,
[C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=N],C2=C(N1N=C(C)CC1=O)C=CC=C2,1,QELUYTUMUWHWMC-UHFFFAOYSA-N,4021.0,"This molecule appears as white to off-white powder or crystals. (NTP, 1992)",CHEMBL290916,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][NH0][C][=C][N][=C][Ring1][Branch1][C],C1=CC=CC=C1C(C)[N]2C=CN=C2C,1,CILDGVODBJAMGO-UHFFFAOYSA-N,,,CHEMBL1269155,,231957.0
[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][\C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][=C][/C][N][Branch1][Ring1][C][C][C][C][Cl],C1=CC(=CC3=C1\C(C2=CC=CC=C2N3)=C/CN(CC)CC)Cl,1,RHKBAJPBFPEGRH-PTNGSMBKSA-N,,,,CCN(CC)CC=C1c2ccccc2Nc2cc(Cl)ccc21,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][Branch1][=N][C][C][Branch1][#C][N][Ring1][#Branch1][C][C][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F,1,BSPSXMXQKZZNFP-UHFFFAOYSA-N,,,CHEMBL2104201,,
[C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring1],C1=C(C2=C(C=C1)C=CO2)N5CCN(CC3=CC=C([NH]3)C4=CC=C(C=C4)F)CC5,1,PGNHBJGIQAEIHD-UHFFFAOYSA-N,,,CHEMBL292187,,30147.0
[C][=C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][N][C][C][N][C][C][Ring1][=Branch1],C1=C(C2=C(C=C1)OCCO2)N3CCNCC3,1,WVLHGCRWEHCIOT-UHFFFAOYSA-N,65853.0,This molecule has been used in trials studying the treatment of Schizophrenia and Cognitive Impairment.,CHEMBL282614,,
[C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][N][C][Branch1][Branch1][C][C][C][O][=O][Branch1][Ring1][C][C][C][C][O][C],C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC,1,LMBMDLOSPKIWAP-UHFFFAOYSA-N,,,CHEMBL2104668,,
[C][=C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=Branch1][=C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][C][O][C][C][Ring2][Ring1][#Branch1][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][=N][O][C],C3=C(N2CCN(CC(COC1=CC(=C(OC)C(=C1)OC)OC)O)CC2)C(=CC=C3)OC,1,KSQCNASWXSCJTD-UHFFFAOYSA-N,,,CHEMBL101284,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring2][O][C][C][=O],C1=CC=CC=C1CN(C2CC2)C(OCC)=O,1,OGXBVBBMMWSZJO-UHFFFAOYSA-N,,,CHEMBL2104204,,
[C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][=N][Ring1][=N][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][Cl][Cl],C3=C(C2=CC=C(N1CCC(O)CC1)N=N2)C(=CC(=C3)Cl)Cl,1,COWWILCLLRVLSC-UHFFFAOYSA-N,,,CHEMBL122858,,
[C@@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][#Branch2][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O],[C@@H]1([C@@H]([C@H]2C=C[C@@H]1C2)C(N(CC)CC)=O)C(N(CC)CC)=O,1,BXAMVNHBXFXFSK-LXTVHRRPSA-N,,,,CCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)N(CC)CC,
[C][C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][=C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch2][Ring1][Branch2],CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34,1,VDNZZIYSCXESNI-UHFFFAOYSA-N,,,,CC(=O)C1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC12C,
[C][=C][Branch2][Ring1][Branch2][O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring1][Cl],C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl,1,PSHBCUHYCLAGPZ-UHFFFAOYSA-N,,,,CC1OC2(CCCCC2Oc2cccc(Cl)c2)NC1=O,
[C@@][Branch2][Ring2][=Branch2][C][=C][Branch1][S][N][Branch1][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][O][C][Branch1][=Branch2][N][C][C][C][C][C][C][C][=O][C],[C@@]12(C3=C(N(C)[C@H]1N(C)CC2)C=CC(=C3)OC(NCCCCCCC)=O)C,1,RRGMXBQMCUKRLH-CTNGQTDRSA-N,6101952.0,"cid is 6101952,compound_name is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate,cid_paras is 6101952,Molecular_Weight is 359.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 359.25727730,Monoisotopic_Mass is 359.25727730,Topological_Polar_Surface_Area is 44.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 486,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 1,Compound_Is_Canonicalized is Yes",CHEMBL433041,,15572.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][#C][C],C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)N3C)CCN(CC4)C,1,SGMXCAKSGHLWBE-UHFFFAOYSA-N,,,CHEMBL2104244,,
[C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][=C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][=O][O][C],C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1,SOQLNFHOYKNPDY-UHFFFAOYSA-N,,,CHEMBL2106206,,
[C][=N][C][=C][Branch1][=N][NH0][Ring1][Branch1][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][#C][C][=O][=O],C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O,1,AWKLBIOQCIORSB-UHFFFAOYSA-N,28329.0,This molecule is an oxopurine.,CHEMBL2104264,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][Ring2][=N][Ring1][N][N][C][C],C1=C(Cl)C=CC3=C1C(C2=CC=CC=C2)SC(=N3)NCC,1,ZGOWZGZRTGGMMM-UHFFFAOYSA-N,,,CHEMBL2106208,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][=C][Branch1][=Branch2][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][Ring1][#Branch2][O][C][C],C1=CC=CC2=C1C(C3=C(N(C)C2=O)C=CC=C3)OCC,1,BLGFGFHRMMDRPC-UHFFFAOYSA-N,,,CHEMBL2106559,,
[H+1].[C][=C][O][C][C][Branch1][#C][O][C][Ring1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][#Branch2][O][C][C][C][N][C][C][C][C].[Cl-1],[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-],1,JAIBEXLQBQFZOW-UHFFFAOYSA-N,,,CHEMBL2106657,,
[C][Branch1][C][C][Cl],C(C)Cl,1,HRYZWHHZPQKTII-UHFFFAOYSA-N,6337.0,"This molecule is a colorless gas at room temperature and pressure. It has a characteristically sharp smell. It is a liquid when stored in pressurized containers; however, the liquid evaporates quickly when exposed to room air. This molecule catches fire easily. It was used in leaded gasoline, but strict new government regulations have reduced that use dramatically. It is used in the production of cellulose, dyes, medicinal drugs, and other commercial products, and as a solvent and refrigerant. It is also used to numb the skin before medical procedures such as ear piercing and skin biopsies and as a treatment in sports injuries.",CHEMBL46058,,
[C][=C],C=C,1,VGGSQFUCUMXWEO-UHFFFAOYSA-N,6325.0,This molecule appears as a colorless gas with a sweet odor and taste. It is lighter than air. It is easily ignited and a flame can easily flash back to the source of the leak. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. Can cause explosion.,CHEMBL117822,,
[C][Branch2][Ring1][Ring2][C][Branch1][#C][C][Branch1][O][C][=Branch1][#Branch1][=C][N][C][Ring1][=Branch1][=O][C][=O][C][C][C],C(C1(C(C(=CNC1=O)C)=O)CC)C,1,WELBEQNHUMMKEL-UHFFFAOYSA-N,,,CHEMBL2105515,,
[C][=C][Branch1][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Ring1][#C],C2=C(C1(CCCCC1)NCC)C=CC=C2,1,IFYLVUHLOOCYBG-UHFFFAOYSA-N,,,CHEMBL279924,,9720.0
[H+1].[C][=C][C][Branch2][Ring1][C][O][C][=Branch1][O][=N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Cl][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C].[Cl-1],[H+].C2=C1C(OC(=NC1=CC=C2Cl)NCC)(C3=CC=CC=C3)C.[Cl-],1,SCBJXEBIMVRTJE-UHFFFAOYSA-N,,,,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.[Cl-].[H+],
[C][Branch2][Ring1][Ring1][C][Branch1][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][C][Branch1][C][N][=O][C],C(C(N1C(CCC1)=O)C(N)=O)C,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@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch2][Ring1][#Branch1][C][C@H1][Branch1][Ring2][C][Ring1][S][N][SH0][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][=O][C],[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C,1,YHEIHLVIKSTGJE-YXJHDRRASA-N,,,CHEMBL38992,,19108.0
[C][=C][Branch2][Ring1][S][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][N][Cl].[O][=C][Branch1][C][O][\C][=C][\C][Branch1][C][O][=O],C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O,1,XVIRSZGSFLTRJL-WLHGVMLRSA-N,6509724.0,"cid is 6509724,compound_name is Ethanol, (Z)-2-butenedioate (1:1) (salt),cid_paras is 6509724,Molecular_Weight is 535.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 13,Exact_Mass is 534.2132792,Monoisotopic_Mass is 534.2132792,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 539,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,O=C(O)C=CC(=O)O.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,
[C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][Branch1][=C][N][Branch1][=Branch2][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][=O][C][C][Ring2][Ring1][Ring1][Cl],C1=C(C=CC=C1N3CCN(CCCN2C(N(C(=N2)CC)CC)=O)CC3)Cl,1,IZBNNCFOBMGTQX-UHFFFAOYSA-N,40589.0,This molecule is a member of piperazines.,CHEMBL1743259,,
[C][=C][C][=Branch2][Branch1][=Branch1][=C][O][C][C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring1][=N][Ring1][#Branch2][C][C][Branch1][N][C][Ring1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][O],C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O,1,CAHCBJPUTCKATP-UHFFFAOYSA-N,,,CHEMBL4759736,,
[C][=C][Branch2][Ring1][=Branch1][C][Branch1][P][O][C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][C][O][Ring1][O][C][C][C][=C][C][=C][Ring2][Ring1][Ring1],C3=C(C2(OC(C1CCCCN1)CO2)CC)C=CC=C3,1,INOYCBNLWYEPSB-UHFFFAOYSA-N,,,,CCC1(c2ccccc2)OCC(C2CCCCN2)O1,
[C][=N][C][=C][Branch2][Ring1][#Branch1][NH0][Ring1][Branch1][C][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][N][N][=C][Ring2][Ring1][Branch1],C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2,1,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][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Ring1][#C],C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3,1,TVPFRFLDGAWGAM-UHFFFAOYSA-N,,,CHEMBL2110837,,
[C][=C][Branch2][Ring1][#Branch1][N][=C][NH0][Ring1][Branch1][C][=Branch1][=C][=C][Branch1][Ring1][C][C][C][=Branch1][Ring2][=N][Ring1][Branch2][O][C][C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C],C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C3=NOC(=N3)C,1,MEBYKPLMXIRYRQ-UHFFFAOYSA-N,208954.0,"CID is 208954,compound_name is Fasiplon,cid_paras is 208954,Molecular_Weight is 273.29,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 273.12257474,Monoisotopic_Mass is 273.12257474,Topological_Polar_Surface_Area is 78.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 345.0,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",CHEMBL62735,,33965.0
[C@H1][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],[C@H]1(NC(=O)CC1)C(=O)N2CCCCC2,1,GOWRRBABHQUJMX-MRVPVSSYSA-N,198695.0,This molecule is an amino acid amide.,CHEMBL2106179,,
[C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][=C][N][Branch1][P][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=O][=O][C][C][C][=C][C][=C][Ring2][Ring1][=N],C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2,1,QHZQILHUJDRDAI-UHFFFAOYSA-N,25803.0,This molecule is a member of barbiturates.,CHEMBL2104283,,
[C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][P],C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1,1,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][Branch2][Ring1][N][C][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][N][Branch1][C][C][C][C][Ring1][P][C][=C][C][=C][Ring2][Ring1][#Branch1],C3=C(C2C(COC1=CC=C(OC)C=C1)CN(C)CC2)C=CC=C3,1,OJSFTALXCYKKFQ-UHFFFAOYSA-N,,,,COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][C][C][N][C][C][N][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][#C][=O][F],C1=CC(=CC=C1C(CCCN3CCN(C(OC2CCCCC2)=O)CC3)=O)F,1,OCHNIEZVJROLLV-UHFFFAOYSA-N,,,CHEMBL2106709,,
[C][=C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][C][O][C][Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=O][C][C][=C][C][=C][Ring2][Ring1][O],C3=C(C1C(N(CCO1)CCOC(C(C2=CC=CC=C2)CC)=O)C)C=CC=C3,1,BAQKJENAVQLANS-UHFFFAOYSA-N,20395.0,This molecule is a member of morpholines.,CHEMBL2104316,,
[C][=C][Branch1][P][C][C][Branch1][Ring2][N][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][S],C3=C(C1C(NCC)C2CC1CC2)C=CC=C3,1,IKFBPFGUINLYQI-UHFFFAOYSA-N,14584.0,This molecule is a monoterpenoid.,CHEMBL7010,,
[C][=C][Branch2][Ring1][Branch1][\C][Branch1][=Branch1][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][\-Ring1][#Branch1][=O][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][Cl],C2=C(\C(NCCCC)=C\1C=C(Cl)C=CC1=O)C(=CC=C2)Cl,1,JTVLYHXMPUSZIT-VKAVYKQESA-N,,,CHEMBL3137681,,
[C][=C][NH1][C][=C][Branch1][S][C][C][N][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][C][=C][Ring2][Ring1][Ring2],C4=C3[NH]C1=C(CCNC1CC2=CC=CC=C2)C3=CC=C4,1,LHVNPTMRAQQPID-UHFFFAOYSA-N,,,CHEMBL323357,,
[C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][C][C][=C][C][=C][Ring1][S],C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2,1,WYOMHOATUARGQV-UHFFFAOYSA-N,,,CHEMBL2104936,,
[C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][C][N][Ring1][Branch1][Cl][Cl],C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl,1,FVHAONUKSUFJKN-UHFFFAOYSA-N,,,CHEMBL50472,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][O][Ring1][#Branch1][C],C1=CC=CC=C1C2C(NC(=O)CO2)C,1,UJEPHPADGSWWRM-UHFFFAOYSA-N,10750231.0,"cid is 10750231,compound_name is (+/-)-cis-5-Methyl-3-oxo-6-phenylmorpholine,cid_paras is 10750231,Molecular_Weight is 191.23,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 191.094628657,Monoisotopic_Mass is 191.094628657,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 211,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2106282,,
[C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=N][N][C][=N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=O][Cl],C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl,1,DWPQODZAOSWNHB-UHFFFAOYSA-N,135659063.0,"This molecule is under investigation in clinical trial NCT00637221 (Open Label Study Investigating Safety and Efficacy of This molecule anhydrous 50 mg - 150 mg on Prepulse Inhibition Tests and Continuous Performance Tasks, Adults With Fragile X Syndrome).",CHEMBL239800,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][O][N][=C][Branch1][Ring2][O][Ring1][Branch1][N][C][C][=O],C1=CC=CC=C1C2C(N=C(O2)NCC)=O,1,RXOIEVSUURELPG-UHFFFAOYSA-N,135436543.0,This molecule is a member of benzenes.,CHEMBL2104907,,
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Branch1][C][C][O][Cl],C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl,1,SNJDSTGQYRTZJT-UHFFFAOYSA-N,85896.0,This molecule is an organochlorine compound.,CHEMBL2106273,,
[C][=C][Branch2][Ring1][Ring1][C][=N][C][=Branch1][=Branch1][=N][NH0][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][C][C][O],C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO,1,UDBQGHIODMCIFZ-UHFFFAOYSA-N,,,CHEMBL2104249,,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=O][C][C][Ring1][P][O][C][O][Ring2][Ring1][#Branch2],C1=C4C(=CC(=C1)CN3CCN(C(COC2=CC=C(Cl)C=C2)=O)CC3)OCO4,1,BFUJHVVEMMWLHC-UHFFFAOYSA-N,3351.0,This molecule is a member of benzodioxoles.,CHEMBL254857,,
[C][=C][Branch1][#C][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=C][F],C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F,1,XTJMTDZHCLBKFU-UHFFFAOYSA-N,71254.0,"This molecule is a beta-adrenoceptor agonist with potential antidepressant activity. Even though preferentially interacts with beta-adrenergic receptors, flerobuterol may exhibit antidepressant activity. Sustained administration of flerobuterol, similar to other beta-adrenergic agonists, may increase serotonin (5-HT) synthesis, thereby enhance serotonergic neurotransmission, partially through an increased transport of the serotonin precursor (tryptophan) to brain.",CHEMBL2106772,,
[C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][Branch1][C][C][=Branch1][C][=O][=O][Branch1][S][C@H1][Branch1][O][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][=O][C][F][O],[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O,1,AYIRNRDRBQJXIF-NXEZZACHSA-N,114811.0,"This molecule is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It is functionally related to a dichloroacetic acid.",CHEMBL1241590,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][Branch1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C][=O],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O,1,VHEOUJNDDFHPGJ-UHFFFAOYSA-N,161562.0,This molecule is a member of phenothiazines.,CHEMBL92281,,
[C@@][Branch1][C][F][C][Branch2][Ring2][=Branch2][C][C][Branch2][Ring1][O][C][Branch1][=N][N][=C][Branch1][Branch2][O][C][Ring1][Branch1][C][Ring1][Branch2][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Ring2][Ring1][Branch1][O][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][S][Ring1][#Branch1][C],[C@@]34(F)C(C2C(C1(N=C(OC1C2)C)C(=O)COC(=O)C)(CC3O)C)CCC5=CC(=O)C=CC45C,1,BYZCJOHDXLROEC-CGEUKGNOSA-N,10072906.0,This molecule is a corticosteroid hormone.,CHEMBL4753056,CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,
[C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F,1,NBODAQXRWMHEBP-UHFFFAOYSA-N,,,CHEMBL2111122,,
[C][=C][Branch2][Ring1][Ring1][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][SH0][Branch1][C][N][=Branch1][C][=O][=O][O][C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][=N][=O],C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O,1,DZSKXGDTCMADPR-UHFFFAOYSA-N,,,CHEMBL2107452,,
[C@@][Branch1][C][Cl][C][Branch2][Branch1][#Branch2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][C][Ring1][=N][C][C][Branch1][=Branch1][C][C][Ring1][P][Cl][Branch2][Ring1][=Branch2][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][Branch1][Branch2][O][C@@H1][Ring1][=Branch2][C][Ring1][#C][Branch1][C][C][C][C][C],[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C,1,NJNWEGFJCGYWQT-IXMXTUAQSA-N,,,,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CO)O1,
[C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@][Branch2][Ring1][C][C@H1][Ring1][S][C][C][C@@][Ring1][Branch1][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(CO)=O)O)C)O)F,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@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C][C@][Branch2][Ring1][#Branch1][C@H1][Ring1][S][C][C][C@@][Ring1][Branch1][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,1,SYWHXTATXSMDSB-GSLJADNHSA-N,225609.0,"This molecule is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a fludrocortisone.",CHEMBL1201010,,225136.0
[C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][S][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C,1,CABBDKQGQDDPQA-UHFFFAOYSA-N,,,,Cc1cc2c(s1)=Nc1ccc(F)cc1NC=2N1CCN(C)CC1,
[C@][Branch2][Branch1][=Branch1][O][C][Branch2][Ring2][=N][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Branch2][Branch2][Ring1][S][C][C][Branch1][C][O][C@@][Branch1][C][F][C][Ring1][Branch2][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][=N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][O][C],[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC,1,IUIYEHXOIMMQJY-XFZZDULKSA-N,20055353.0,"cid is 20055353,compound_name is Flumoxonide,cid_paras is 20055353,Molecular_Weight is 496.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 496.22725974,Monoisotopic_Mass is 496.22725974,Topological_Polar_Surface_Area is 91.3,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 1020,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 1,Compound_Is_Canonicalized is Yes",,COC(OC)C(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,
[C@@][Branch2][=Branch1][Ring1][C@@][Branch2][Branch1][=C][C@H1][Branch2][Ring2][=Branch2][C@H1][C@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][C@H1][Ring2][Ring1][=Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O,1,WJOHZNCJWYWUJD-IUGZLZTKSA-N,9642.0,This molecule is an organic molecular entity.,CHEMBL1501,,
[C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C],CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1,XWTIDFOGTCVGQB-UHFFFAOYSA-N,21872759.0,"cid is 21872759,compound_name is Butyl 6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-oate,cid_paras is 21872759,Molecular_Weight is 446.6,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 446.24685237,Monoisotopic_Mass is 446.24685237,Topological_Polar_Surface_Area is 80.7,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 877.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 9,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C],CCCCCC(=O)OCC(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1,WHZRCUIISKRTJL-UHFFFAOYSA-N,,,,CCCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][F],C1=CC(=CC=C1[S](CC)(=O)=O)F,1,PRNNIHPVNFPWAH-UHFFFAOYSA-N,71814.0,This molecule is a sulfonamide.,CHEMBL93309,,
[C@][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring2][C][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][N][Branch1][C][C][C][C@@H1][Ring1][P][O][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][N][Ring1][#Branch1][C][F],[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,1,YRFXGQHBPBMFHW-SBTZIJSASA-N,240767.0,"This molecule is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It is functionally related to a Delta(1)-progesterone and a fluorometholone.",CHEMBL1201064,,
[C@@H1][Branch2][Ring2][Ring1][C][=C][Branch1][#C][C@H1][Branch1][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Branch1][C][C][C],[C@@H]1(C3=C([C@H](C2=C1C=CC=C2)C)C=CC(=C3)C(F)(F)F)CCCN(C)C,1,JTAJFHGSVCEPKC-IFXJQAMLSA-N,,,CHEMBL4795175,,
[C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][C][C][=C][C][=C][Ring2][Ring1][=Branch1],C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2,1,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][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][=C][C][C][O][C][Branch1][#Branch1][C][C][C][C][C][C][=O][C][C][Ring1][P],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4,1,LRWSFOSWNAQHHW-UHFFFAOYSA-N,3389.0,This molecule is a member of phenothiazines.,CHEMBL1200951,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][C][N][C][C][C][Branch1][Branch1][O][C][C][O][C][C][Ring1][#Branch2][C][=C][Branch1][Branch1][S][Ring2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F,1,XHNPXDMSCKEWJZ-UHFFFAOYSA-N,,,CHEMBL2105125,,
[C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F],C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F,1,CHQKHXJPWDSTPY-UHFFFAOYSA-N,,,CHEMBL2106753,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][=N][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][C][C][Ring2][Ring1][N],C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5,1,QOYHHIBFXOOADH-UHFFFAOYSA-N,3396.0,This molecule is a diarylmethane.,CHEMBL46516,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][N][Branch1][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][O][C][C][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F,1,WMFSSTNVXWNLKI-UHFFFAOYSA-N,3398.0,This molecule is an organic molecular entity and a hemiaminal ether.,CHEMBL1697836,,
[C][N][C][=Branch1][C][=O][C][Branch1][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23,1,RMFYWNFETXNTIQ-UHFFFAOYSA-N,40344.0,This molecule is a benzodiazepine.,CHEMBL291770,,
[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][S][C][F],CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF,1,MGNNYOODZCAHBA-UHFFFAOYSA-N,4659387.0,"cid is 4659387,compound_name is S-(fluoromethyl) 6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate,cid_paras is 4659387,Molecular_Weight is 444.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 444.15821500,Monoisotopic_Mass is 444.15821500,Topological_Polar_Surface_Area is 99.9,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 861,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 9,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCF,
[C@][Branch2][Branch1][Branch2][C@@][Branch2][Branch1][Ring1][C@H1][Branch2][Ring2][=Branch2][C@H1][C@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][Branch1][Branch2][O][C][Branch1][Ring1][C][C][=O][C][Branch1][Ring2][S][C][F][=O],[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(CC)=O)C(SCF)=O,1,WMWTYOKRWGGJOA-CENSZEJFSA-N,444036.0,"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 propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, 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.",CHEMBL1473,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=N][C][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][S][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(SC=C2)S3)CCCN4CCN(CCO)CC4,1,HDPDWVAJUZMKRW-UHFFFAOYSA-N,,,CHEMBL1191989,,
[C][=C][Branch1][Branch2][C][Branch1][Ring2][O][C][C][=O][NH0][Branch1][Branch1][C][=N][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F,1,PTPSMJOSZBOCNF-UHFFFAOYSA-N,,,CHEMBL3989661,,
[C][=C][C][=Branch2][Branch1][Branch1][=C][C][=C][Ring1][=Branch1][NH0][Branch2][Ring1][P][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][O][C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],C1=CC(=CC2=C1[N](C4=C2CN(CCCC(C3=CC=C(C=C3)F)O)CC4)C5=CC=C(F)C=C5)F,1,OYGDOCFZQVGFIP-UHFFFAOYSA-N,,,CHEMBL57241,,28957.0
[C@@H1][Branch1][C][O][Branch2][Ring2][Branch1][/C][=C][/C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][=Branch2][NH0][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O],[C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O,1,FJLGEFLZQAZZCD-VVZAMHAXSA-N,6347538.0,"This molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.",CHEMBL170132,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch2][C][=Branch1][=Branch1][=N][/O][C][C][N][/C][C][C][C][O][C].[O][=C][Branch1][C][O][\C][=C][/C][=Branch1][C][=O][O],C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O,1,LFMYNZPAVPMEGP-PIDGMYBPSA-N,9560989.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL1409,,
[C][=C][Branch1][S][O][C][C][N][Branch1][#Branch1][C][Branch1][Ring1][N][C][=O][C][Ring1][Branch2][C][=C][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F,1,YULWJRNIKFFGNU-UHFFFAOYSA-N,,,CHEMBL2107449,,
[C@H1][Branch2][Ring2][=Branch2][N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=N][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][Branch2][=O][N][C][=C][Ring2][Ring1][Ring2][=O][Branch1][Branch2][C][C][C][Branch1][C][O][=O][C][Branch1][C][O][=O],[C@H](NC(C3=CC=C(NCC1=NC2=C(N=C1)NC(=NC2=O)N)C=C3)=O)(CCC(O)=O)C(O)=O,1,OVBPIULPVIDEAO-LBPRGKRZSA-N,135398658.0,This molecule appears as odorless orange-yellow needles or platelets. Darkens and chars from approximately 482 °F.,CHEMBL1622,,
[C@][Branch2][Branch1][=N][O][C][Branch2][Branch1][Ring2][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Branch2][Branch2][Ring2][#Branch1][C][C][Branch1][C][O][C@@][Branch1][C][F][C][Ring1][Branch2][C][C][=Branch2][Ring1][Ring2][=C][C][Ring1][#Branch1][Branch1][=N][C][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Cl][C][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)C)(C)C)C(=O)COC(=O)C,1,QNXUUBBKHBYRFW-DEENWUMDSA-N,289085.0,This molecule is a steroid. It derives from a hydride of a pregnane.,,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C,
[C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][Branch1][=C][C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][PH0][Branch1][C][C][Branch1][C][C][=O][Cl],C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl,1,JMYCGCXYZZHWMO-UHFFFAOYSA-N,,,CHEMBL2106762,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][C][C][Branch1][Ring1][N][N][=O][=O],C1=CC=CC=C1[P](C2=CC=CC=C2)(CC(NN)=O)=O,1,PMHFLBQRALFMRT-UHFFFAOYSA-N,,,CHEMBL1357989,,
[C@@H1][Branch1][=Branch2][PH0][Branch1][C][O][Branch1][C][O][=O][C@H1][Branch1][C][C][O][Ring1][Branch2],[C@@H]1([P](O)(O)=O)[C@H](C)O1,1,YMDXZJFXQJVXBF-STHAYSLISA-N,446987.0,"This molecule is an orally available, broad spectrum antibiotic used largely for treatment of uncomplicated urinary tract infections. This molecule is associated with a low rate of transient serum enzyme during therapy and with rare cases of clinically apparent acute liver injury with jaundice.",CHEMBL1757,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][Branch1][O][C][O][PH0][Branch1][C][O][Branch1][C][O][=O][C][Branch1][Ring2][N][Ring1][P][=O][=O],C1=CC=CC=C1C3(C2=CC=CC=C2)C(N(CO[P](O)(O)=O)C(N3)=O)=O,1,XWLUWCNOOVRFPX-UHFFFAOYSA-N,56339.0,"This molecule is a prodrug of phenytoin available in parenteral forms only. While not specifically associated with cases of drug induced liver injury, fosphenytoin is converted to phenytoin which is a well known cause of acute idiosyncratic drug induced liver disease.",CHEMBL1201336,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][Branch1][=C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=O],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(C)CC4)=O,1,DOUQJBPSTIKRPH-UHFFFAOYSA-N,,,CHEMBL1620387,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][Branch1][S][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=O],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O,1,KRMKBOUUDPUIDK-UHFFFAOYSA-N,219081.0,This molecule is a member of phenothiazines.,CHEMBL1617772,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][O][C][C][Branch1][=Branch1][O][C][C][Ring1][Branch1][=O][Branch1][C][O][C][C][Ring1][=N],C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C4C(OCC4)=O)(O)CC5,1,PRGQOVDEZVJQJK-UHFFFAOYSA-N,,,CHEMBL2107437,,
[C][=N][C][=Branch2][Ring2][Branch1][=N][C][=Branch2][Ring1][#C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][O][S][S][C][C][C][C][C][O][Ring1][Branch1][\C][C][O][/C][C][=O][N][C],C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C,1,JTLXCMOFVBXEKD-FOWTUZBSSA-N,3002119.0,This molecule is a member of pyrimidines.,CHEMBL1740659,,
[O][=C][C][=C][Branch1][#Branch1][C][N][C][C][Ring1][=Branch1][O][N][Ring1][=Branch2],O=C2C1=C(CNCC1)ON2,1,ZXRVKCBLGJOCEE-UHFFFAOYSA-N,3448.0,This molecule is an oxazole.,CHEMBL312443,,
[C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@][Branch1][C][O][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][C][C][C@][Branch1][=C][C@H1][Ring1][P][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C],[C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C,1,PGTVWKLGGCQMBR-FLBATMFCSA-N,6918305.0,"This molecule is the 3β-methylated synthetic analog of [allopregnanolone], a metabolite of [progesterone]. This molecule belongs to a class of compounds referred to as neurosteroids. Endogenous neurosteroids, which comprise certain metabolites of progesterone and deoxycorticosterone, bind potently and specifically to GABAA receptors to enhance their inhibitory effects, and are thus known to have anxiolytic, analgesic, anticonvulsant, sedative, hypnotic, and anesthetic properties. This molecule, similar to its endogenous counterparts, is a positive allosteric modulator of GABAA receptors. It was approved by the US FDA in March 2022 for the treatment of seizures associated with CDKL5 deficiency disorder (CDD), becoming the first FDA-approved treatment indicated specifically for CDD.",CHEMBL1568698,,
[C][=N][C][=Branch2][Ring2][Branch1][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][NH1][C][=C][Ring1][Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=O],C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O,1,SLYDYLLJUXFULK-UHFFFAOYSA-N,219095.0,This molecule is a member of beta-carbolines.,CHEMBL2105080,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C][Branch1][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][Ring1][=N][Branch1][C][C][C][C][C],C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC,1,AFZOCGNTFCGOEE-UHFFFAOYSA-N,,,CHEMBL2105066,,
[H+1].[C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][Ring1][#Branch1][=O][Branch1][C][C][C].[Cl-1],[H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-],1,DGOCVISYYYQFEP-UHFFFAOYSA-N,,,CHEMBL1204187,,225885.0
[C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1],C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCCC4=CN=CC=C4,1,RZXHTPCHKSYGIB-UHFFFAOYSA-N,60547.0,"This molecule is a beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a member of monofluorobenzenes and a member of pyridines. It is a conjugate base of a gevotroline(1+).",CHEMBL51910,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][Branch2][C][=Branch1][#Branch2][=N][N][=C][Branch1][Ring2][C][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C],C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC,1,VQYLGVVODFDFNK-UHFFFAOYSA-N,,,CHEMBL1915065,,338237.0
[C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][Ring1][C][Cl][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)CC1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CCl)=O,1,MUQNGPZZQDCDFT-JNQJZLCISA-N,443943.0,This molecule is an organic molecular entity. It has a role as a SMO receptor agonist.,CHEMBL1200845,,
[C@H1][C][Branch1][C][Cl][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][F][C][C@][Branch2][Ring1][Ring1][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][#Branch2][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C],[C@H]23C(Cl)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](F)C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)C)C,1,MBRXSOUHUFBPQC-UZGAULTLSA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(F)CC2(C)C1C(=O)CO,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][C][Branch1][Branch1][N][Ring2][Ring1][#Branch1][=O][Cl],C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl,1,NBHPRWLFLUBAIE-UHFFFAOYSA-N,,,CHEMBL245621,,151979.0
[C][=C][C][=Branch2][Branch1][Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][=O][C][C][Ring2][Ring1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][=O][Cl],C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl,1,GUTXTARXLVFHDK-UHFFFAOYSA-N,52919.0,This molecule is an organic molecular entity.,CHEMBL1200986,,225135.0
[C@][Branch2][Branch1][#C][C@H1][Branch2][Ring2][N][C@H1][C][Branch2][Ring1][N][C@@][Branch2][Ring1][#Branch1][C][=Branch1][=N][=C][C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Br][=O][C@@H1][Branch1][Ring2][C][Ring1][N][F][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][F][C][C][C][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C],[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C,1,MYZDPUZXMFCPMU-JIPLOCHSSA-N,,,,CC12C=C(Br)C(=O)C=C1C(F)CC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,
[C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Branch1][P][N][Branch1][=Branch1][C][C][O][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F,1,XDKCGKQHVBOOHC-UHFFFAOYSA-N,3563.0,This molecule is an organic molecular entity.,CHEMBL2104461,,
[C][=C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][Branch1][=Branch1][C][C][C][C][C][N][O][C][=C][C][=C][Ring2][Ring1][Branch1],C2=C(C(C1=CC=CC=C1)(C(CCCCC)N)O)C=CC=C2,1,ZVRZJTRBWTVKOJ-UHFFFAOYSA-N,,,CHEMBL2107201,,
[C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][O][=C][C][=C][Ring1][#C][C][C][C][N][C][=C][N][Branch1][=Branch1][C][C][=C][Ring1][#Branch1][C][C][O],C3=C2N(C1=CC=CC=C1C=CC2=CC=C3)CCCN4C=CN(CC=C4)CCO,1,LBRVYMQOTUTVQR-UHFFFAOYSA-N,,,,OCCN1C=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CC1,
[C][=C][C][=Branch2][Branch1][=N][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch2][Ring2][Ring1][C][Branch2][Ring1][O][C][Branch1][Ring1][O][C][Branch1][S][C][Branch1][Ring2][C][Ring1][Branch2][C][Branch1][Ring1][C][C][Branch1][C][C][O][C][=C][Ring1][#C][O][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][C][Ring1][Ring1][O][C],C1=CC(=C5C2=C1CC6C34C2(C(C(OC)(C(C3)C(CC)(C)O)C=C4)O5)CCN6CC7CC7)OC,1,QRKTXOUBZSDKCE-UHFFFAOYSA-N,,,,CCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC)ccc5c4C12CCN(CC1CC1)C3C5,
[C@H1][Branch1][=C][C][Branch1][#Branch2][N][C][C][C][C][Branch1][C][O][=O][=O][Branch1][#Branch2][C][Branch1][Ring1][C][O][Branch1][C][C][C][O],[C@H](C(NCCCC(O)=O)=O)(C(CO)(C)C)O,1,SBBDHANTMHIRGW-QMMMGPOBSA-N,28281.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid.,CHEMBL2110783,,
[C@][Branch2][Branch1][P][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C@@][Ring2][Ring1][Ring2][Branch2][Ring1][Ring1][C][Branch1][#C][C][O][C][Branch1][=Branch2][C][N][Branch1][Ring1][C][C][C][C][=O][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CN(CC)CC)=O)=O)O)C,1,FWFVLWGEFDIZMJ-FOMYWIRZSA-N,84088.0,"This molecule is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It is functionally related to a cortisone.",CHEMBL1201263,,
[C@@][Branch2][Ring2][#C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][Ring2][Ring1][Ring2][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][Ring1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,1,MFBMYAOAMQLLPK-FZNHGJLXSA-N,68921.0,This molecule is a corticosteroid hormone.,CHEMBL2106309,,
[C@][Branch2][Branch1][#C][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@@H1][Branch1][C][O][C][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=O][C].[O],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C3)CC[C@]4(O)C(=O)COC(=O)CCC(O)=O)C.O,1,AFLWPAGYTPJSEY-CODXZCKSSA-N,,,CHEMBL3989663,,
[C@@][Branch1][#Branch2][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][P][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C][Branch1][C][O][C][Ring1][P][C][C][Ring2][Ring1][O][C][C][=Branch1][C][=O][C][O],[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO,1,FZCHYNWYXKICIO-MDDFJDPJSA-N,42395.0,This molecule is a 21-hydroxy steroid.,CHEMBL67128,,
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring2][C][Ring2][Ring1][=Branch2],CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45,1,DLVOSEUFIRPIRM-UHFFFAOYSA-N,223253.0,This molecule is a corticosteroid hormone.,,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC1CCCC1,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][C][C@@H1][Branch1][S][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][O][O][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch1],[C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5,1,AABLHGPVOULICI-BRJGLHKUSA-N,,,CHEMBL1951706,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][Branch1][=C][Branch1][C][C][NH0][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N],C1=C(O)C=CC2=C1C(=C(C)[N]2CC3=CC=C(OC)C=C3)CCN,1,AYYHIZJKRIKWCE-UHFFFAOYSA-N,,,CHEMBL2106332,,
[C][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Br][C],C(C(C(C)C)(C(N)=O)Br)C,1,YQZUCYWIGWXZQO-UHFFFAOYSA-N,,,CHEMBL2103967,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][Ring1][=N][C][C][Branch1][=N][N][Ring1][#Branch1][C][C][O][C][C][C][C][Ring1][Ring1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(N2CCOCC3CC3)=O)C4=CC=CC=C4,1,PLRHQQPBNXIHAZ-UHFFFAOYSA-N,,,CHEMBL2104257,,
[C@@H1][Branch1][S][O][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][#Branch1][C][N][C][C][Ring1][#C][O],[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O,1,ZHFIAFNZGWCLHU-YPMHNXCESA-N,6917747.0,"cid is 6917747,compound_name is Ifoxetine,cid_paras is 6917747,Molecular_Weight is 221.29,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 221.141578849,Monoisotopic_Mass is 221.141578849,Topological_Polar_Surface_Area is 41.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 222,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2218865,Cc1cccc(OC2CCNCC2O)c1C,
[C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][\C][=C][\C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][O][C][O][Ring2][Ring1][C],C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3,1,BLPUOQGPBJPXRL-FNORWQNLSA-N,641115.0,This molecule is a member of benzodioxoles.,CHEMBL118478,,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][C][C][O][C][=C][Branch1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Branch1][F],C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F,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][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][S][C][C][N][C][Branch1][=Branch2][N][Branch1][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][#C],C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCN4C(N(C)CC4)=O)CC5,1,OCDYNPAUUKDNOR-UHFFFAOYSA-N,23896.0,This molecule is a member of phenothiazines.,CHEMBL2105043,,
[C][=C][Branch2][Ring1][Ring2][N][C][Branch1][#C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring1][P][Cl],C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl,1,KACVTTZEMNWITH-UHFFFAOYSA-N,,,CHEMBL2110673,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1],C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-],1,QZIQORUGXBPDSU-UHFFFAOYSA-N,65589.0,This molecule is a dibenzooxazepine.,CHEMBL1614644,,
[C@@H1][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][C][C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][Cl].[H+1].[Cl-1],[C@@H]2(C1=CC=CC=C1[C@H](NC)C2)C3=CC=C(Cl)C(=C3)Cl.[H+].[Cl-],1,QICQDZXGZOVTEF-MELYUZJYSA-N,,,CHEMBL1256749,,230614.0
[C][=C][Branch1][=C][C][=C][Branch1][=Branch1][C][=C][C][Ring1][Branch1][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][O][Ring1][=Branch1],C2=C(C1=C(C=CC1)C=C2)OCC3CNCCO3,1,MADRVGBADLFHMO-UHFFFAOYSA-N,3704.0,This molecule is an indene.,CHEMBL2105022,,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][NH0][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][Branch1][C][C][Branch1][C][O][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=O][O][C],C1=CC(=CC2=C1[N](C(=C2CC(O)=O)C)C(C3=CC=C(Cl)C=C3)=O)OC,1,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715.0,"Crystals. (NTP, 1992)",CHEMBL6,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][=C][Ring1][O][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1C(C2=CC=CC=C2)(C=C3)CCN(C)C,1,KAQPNQMPHIRKJJ-UHFFFAOYSA-N,,,CHEMBL2110854,,
[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][N][N][C][Branch1][C][C][C][=O][Cl],C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl,1,GGECDTUJZOXAAR-UHFFFAOYSA-N,19063.0,This molecule is an aromatic ether.,CHEMBL91238,,
[C][S][C][=C][Branch2][Ring1][#Branch2][N][=C][Branch1][S][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][C][Branch1][C][C][C][Cl],CSC1=C(N=C(N=C1N2CCN(C)CC2)NC(C)C)Cl,1,UMMYPDFDLDVDCZ-UHFFFAOYSA-N,,,CHEMBL34246,,16778.0
[H+1].[C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N].[Cl-1],[H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-],1,USDUGJXCPKBJTN-UHFFFAOYSA-N,,,CHEMBL2107276,,
[C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Branch1][N][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O],C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O,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][Branch2][Branch1][C][C][Branch2][Ring2][=N][C][Branch2][Ring2][Branch2][C][C][C][C][C][Branch1][N][C][Branch1][Branch2][C][C][Ring1][=Branch2][Ring1][=Branch1][C][O][Branch1][C][F][C][Branch1][#C][C][=C][C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][O][=O][O],C(C(C1(CCC2C4C(C(CC12C)O)(F)C3(C=CC(C=C3CC4)=O)C)O)=O)O,1,WAIJIHDWAKJCBX-UHFFFAOYSA-N,,,CHEMBL1703090,,
[C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C][C@][Branch2][Ring1][#Branch1][C@H1][Ring1][S][C][C][C@@][Ring1][Branch1][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,1,ZOCUOMKMBMEYQV-GSLJADNHSA-N,224246.0,This molecule is a corticosteroid hormone.,CHEMBL1608183,,
[C@][Branch2][=Branch1][#C][C@H1][Branch2][Ring2][=Branch2][C@H1][C][Branch1][C][F][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][C@H1][O][C@H1][Branch2][Ring1][=Branch2][O][C@@][Ring2][Ring1][=Branch2][Ring1][Branch1][C][Branch1][=C][O][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring2][O][C][C][=O][C][=O][C][C][C][C],[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C,1,GCELVROFGZYBHY-ZDJMXOPYSA-N,,,,CCCC1OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)OC(C)OC(=O)OCC)O1,
[C@H1][Branch2][Ring1][Branch2][C][C][C][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][O][C][C@@H1][Branch1][Branch2][C][N][C][C][Ring2][Ring1][Branch1][C][=C],[C@H]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)C=C,1,XFXANHWIBFMEOY-HZPDHXFCSA-N,,,CHEMBL2105086,,
[C@H1][N][Branch2][Ring1][#C][C][C][C@][Branch1][Branch1][C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][C][C][C][Ring1][Ring1],[C@H]12N(CC[C@](C1C)(C3=C(C2=O)C=CC(=C3)O)C)CC4CC4,1,HQBZLVPZOGIAIQ-ULHBIWDBSA-N,,,,CC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Branch1][=Branch2][C][=C][Branch1][Ring2][O][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2C)C(C=C(O3)C)=O)C4=CC=CC=C4,1,PWAJCNITSBZRBL-UHFFFAOYSA-N,33746.0,This molecule is a benzodiazepine.,CHEMBL2104356,,
[C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][C][C][=O][O],C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O,1,ALFGKMXHOUSVAD-UHFFFAOYSA-N,10101.0,This molecule is a member of piperidines.,CHEMBL47072,,
[C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C][C][C][NH0][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][Ring1][S],C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3,1,AHCPKWJUALHOPH-UHFFFAOYSA-N,60813.0,"This molecule is an anxiolytic with pre- and post-synaptic 5-HT1A agonist activity, which is under development by Esteve.",CHEMBL2105051,,
[C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring2][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][P][C][=C][Branch1][Ring2][C][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][S][=O][C][=C][C][=C][Ring2][Ring1][O],C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5,1,RCYBMSQOSGJZLO-UHFFFAOYSA-N,6916189.0,"cid is 6916189,compound_name is 2-[(1S,9S,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylethanone,cid_paras is 6916189,Molecular_Weight is 361.5,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 361.204179104,Monoisotopic_Mass is 361.204179104,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 557,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",,O=C(CN1CCC23CCCCC2C1Cc1ccc(O)cc13)c1ccccc1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][Branch1][N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],C1=CC=CC2=C1C(C(N2C3=CC=CC=C3)=O)(CC4=CC=NC=C4)CC5=CC=NC=C5,1,YEJCDKJIEMIWRQ-UHFFFAOYSA-N,3932.0,This molecule is a member of indoles.,CHEMBL319111,,
[C@@H1][C][=Branch2][Ring1][=Branch1][=C][C@H1][Branch1][=N][N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][=Branch2],[C@@H]14C(=C[C@H](NC(N(CC)CC)=O)CN1C)C2=CC=CC3=C2C(=C[NH]3)C4,1,BKRGVLQUQGGVSM-KBXCAEBGSA-N,28864.0,"This molecule is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.",CHEMBL157138,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C][=C][C][C][N][C],C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC,1,AUZMDLDJTGPIEA-UHFFFAOYSA-N,,,CHEMBL2105126,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][N][Ring1][=N][=O],C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3)=O,1,IUJQOUHDFKALCY-UHFFFAOYSA-N,,,CHEMBL2107159,,
[C@][Branch2][Ring1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N][C],[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C,1,IMYHGORQCPYVBZ-NBGIEHNGSA-N,123642.0,"This molecule is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.",CHEMBL3990749,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1C,
[H+1].[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C].[Cl-1],[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-],1,ZWZIQPOLMDPIQM-UHFFFAOYSA-N,33611.0,This molecule is a hydrochloride. It has a role as an antidepressant. It contains a lofepramine.,CHEMBL2106638,,
[C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][#Branch2][N][Branch1][C][C][C][Cl],C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl,1,MTWNWMGGMZUIMZ-UHFFFAOYSA-N,,,CHEMBL2111119,,
[C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Ring1][Branch2][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][Cl],C3=C(C1=NC(C(=O)NC2=C1N=C(Cl)C=C2)O)C(=CC=C3)Cl,1,JEJOFYTVMFVKQA-UHFFFAOYSA-N,,,CHEMBL2106847,,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][N][C][=Branch2][Ring1][Branch1][=N][C][Branch1][Branch1][/C][Ring1][Branch1][=O][=C][\N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][N][=C][Ring2][Ring1][Ring1][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Cl][N+1][=Branch1][C][=O][O-1],C1=CC(=CC4=C1N2C(=NC(/C2=O)=C\N3CCN(C)CC3)CN=C4C5=C(C=CC=C5)Cl)[N+](=O)[O-],1,UTEFBSAVJNEPTR-RGEXLXHISA-N,3033860.0,This molecule is an imidazobenzodiazepine.,CHEMBL2107448,,
[C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=N][Ring1][Branch2][=C][C][C][N][Branch1][Branch2][C][Branch1][Ring2][O][C][C][=O][C][C][Ring1][O][Cl],C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl,1,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][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][=C][=N][C][Branch1][C][O][C][Branch1][Branch1][N][Ring1][Branch2][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl,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@H1][C][=N][N][=C][Branch1][=N][NH0][Ring1][Branch1][C][C@H1][Ring1][Branch2][C][C][C][Ring1][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],[C@H]23C1=NN=C([N]1C[C@H]2CCC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F,1,BNRMWKUVWLKDQJ-CRAIPNDOSA-N,13748845.0,This molecule is a member of piperazines.,CHEMBL2218904,FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3CC3CCCC43)CC2)c1,
[C@@][O][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][#C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C],[C@@]123OC4=C(C(C1CN(CC2)C)CC(=O)N3)C=C(Cl)C=C4,1,MJRPHRMGEKCADU-QHAMSDLMSA-N,,,CHEMBL2218922,CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1,
[C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Cl].[O],C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O,1,KZEVFNKHTIQLJK-UHFFFAOYSA-N,,,CHEMBL3989552,,
[C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][C][C][=Branch1][=Branch2][=C][C][Branch1][Ring2][O][Ring1][Branch1][=O][O][C][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][S][Cl],C2=C(C(C1C(=CC(O1)=O)OC)O)C(=CC=C2)Cl,1,ICDNYWJQGWNLFP-UHFFFAOYSA-N,60572.0,"CID is 60572,compound_name is Losigamone,cid_paras is 60572,Molecular_Weight is 254.66,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 254.0345865,Monoisotopic_Mass is 254.0345865,Topological_Polar_Surface_Area is 55.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 329.0,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",CHEMBL3989601,,
[C][C][O][C][=Branch1][C][=O][O][C][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][O][C][Cl],CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl,1,DMKSVUSAATWOCU-UHFFFAOYSA-N,,,,CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#C][=N][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C,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][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=N][C][C][Branch1][Branch1][N][Ring1][#Branch1][C][C][N][C][Branch1][Branch2][C][=C][O][C][=C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=CC(=CC2=C1C(=NCC(N2C)CNC(C3=COC=C3)=O)C4=CC=CC=C4)F,1,QJSCDZOUCFWCKD-UHFFFAOYSA-N,,,CHEMBL2107178,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][Ring1][Branch1][=N][C][C][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O],C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O,1,ZPXSCAKFGYXMGA-UHFFFAOYSA-N,4020.0,This molecule is an organic molecular entity.,CHEMBL781,,
[C@][Branch2][Branch1][=C][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C@@][Ring2][Ring1][Ring2][Branch1][P][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(CN5CCN(C)CC5)=O)O)C,1,CZBOZZDZNVIXFC-VRRJBYJJSA-N,6064.0,This molecule is a corticosteroid hormone.,CHEMBL2106858,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][N][N][C],C1=CC=CC=C1C(NN)C,1,HHRZAEJMHSGZNP-UHFFFAOYSA-N,6179.0,This molecule is a member of benzenes.,CHEMBL1909283,,
[C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O],C(C(C(CC)C)(COC(N)=O)C)OC(N)=O,1,LEROTMJVBFSIMP-UHFFFAOYSA-N,6151.0,This molecule is an organic molecular entity.,CHEMBL1200922,,
[C@H1][Branch2][Ring2][Branch1][N][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C],[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C,1,LMUVYJCAFWGNSY-VIFPVBQESA-N,,,CHEMBL1908326,,
[C][N][C][Branch1][=C][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][=O],CNC(NC(C(Cl)(Cl)Cl)O)=O,1,BULMIDNYAWYAMZ-UHFFFAOYSA-N,71808.0,This molecule is a member of ureas.,CHEMBL1902645,,
[C@@][Branch1][C][Cl][C][Branch2][Ring1][P][C][C][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][O][Branch1][=Branch1][C][C][Ring1][S][Cl][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][O][Ring1][#Branch1][C],[C@@]23(Cl)C(C1C([C@](O)([C@@H](C1)C)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1,OKWSMPYQIYKVDC-IQSBSNNESA-N,124404152.0,"cid is 124404152,compound_name is (8S,9R,10S,11R,13S,14R,16R,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,cid_paras is 124404152,Molecular_Weight is 427.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 426.1364648,Monoisotopic_Mass is 426.1364648,Topological_Polar_Surface_Area is 74.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 806,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",CHEMBL4797802,,
[C@@H1][C@H1][Branch2][Ring1][=Branch2][C@H1][C@][Branch1][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][Branch2][Branch1][C][C][C][C@@H1][Ring1][=N][O][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][Branch2][Ring1][#Branch1][C],[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)CC[C@]34C,1,GZENKSODFLBBHQ-ILSZZQPISA-N,247839.0,This molecule is a corticosteroid hormone.,CHEMBL1201173,,
[H+1].[C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][O][C].[Cl-1],[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-],1,AXBHPHPHZHAOAK-UHFFFAOYSA-N,,,CHEMBL1448010,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C][=C][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCN(C)C,1,GWWLWDURRGNSRS-UHFFFAOYSA-N,25382.0,This molecule is a member of anthracenes.,CHEMBL110094,,
[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=O][F],C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F,1,DKMFBWQBDIGMHM-UHFFFAOYSA-N,15387.0,This molecule is an aromatic ketone.,CHEMBL1531134,,
[C][C][C][C][Branch2][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][N][C],CC12CC3(CC(C1)(CC(C2)C3)N)C,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][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O][C][C][C][N][C][Branch1][Ring2][O][Ring1][Branch1][=O],C1=C(C(=CC=C1)OC)OCC2CNC(O2)=O,1,ZMNSRFNUONFLSP-UHFFFAOYSA-N,6257.0,This molecule is a member of methoxybenzenes.,CHEMBL2104790,,
[C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][O],C1=C(OC)C=CC3=C1C(C2=C(C=CC=C2)S3)(CCCN(C)C)O,1,LAYVFLWAVIGDLK-UHFFFAOYSA-N,71195.0,This molecule is a member of thioxanthenes.,CHEMBL2105167,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Branch2][Ring1][Ring1][N][Ring1][=Branch1][C][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][S],C1=CC=CC2=C1SC5=C(N2CC3C4CCN(C3)CC4)C=CC=C5,1,HOKDBMAJZXIPGC-UHFFFAOYSA-N,4066.0,This molecule is a member of phenothiazines.,CHEMBL73451,,
[C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][NH0][Ring1][Branch1][C][C][C@H1][Ring1][=N][N][Branch2][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][P][N][SH0][Branch1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][=O][C],[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C,1,JLVHTNZNKOSCNB-YSVLISHTSA-N,68848.0,"This molecule is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.",CHEMBL12314,,4053.0
[C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][O][N][C][Branch1][C][C][=O],C1=C(C=CC=C1O)NC(C)=O,1,QLNWXBAGRTUKKI-UHFFFAOYSA-N,12124.0,"This molecule is a light gray solid. (NTP, 1992)",CHEMBL9419,,2038.0
[C][=C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][Branch1][C][C][O][C][=C][C][=C][Ring1][=N][Cl],C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl,1,OLXAYPPTCHXQRE-UHFFFAOYSA-N,,,CHEMBL2105179,,
[C][=C][Branch2][Ring1][Ring1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Branch1][C][C][C][N][=C][C][=C][Ring2][Ring1][C],C2=C(N(CC1=CC=CS1)CCN(C)C)N=CC=C2,1,HNJJXZKZRAWDPF-UHFFFAOYSA-N,4098.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1411979,,
[C][Branch2][Ring1][Branch2][C][Branch2][Ring1][C][C][Branch1][=C][N][C][Branch1][=Branch2][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=O][=O][C][C][C],C(C1(C(NC(N(C1=O)C)=O)=O)CC)C,1,FWJKNZONDWOGMI-UHFFFAOYSA-N,4099.0,This molecule is an organic molecular entity.,CHEMBL450,,
[C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch1][=O][=O][C][Branch1][Ring2][C][C][C][C][C][S][C],C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC,1,KEMCRVSPPRNENL-UHFFFAOYSA-N,3032307.0,This molecule is a member of barbiturates.,CHEMBL2104624,,
[C][=C][C][=C][Branch2][Ring1][=N][O][C][C][Ring1][Branch1][C][Branch1][#C][C][Branch1][=Branch2][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][=C][Ring1][N][C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][O],C5=C3C1=C(OC4C12C(C(N(CC2)C)C3)CC=C4C)C(=C5)O,1,CUFWYVOFDYVCPM-UHFFFAOYSA-N,,,CHEMBL4742197,,
[C@@H1][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C@@][Branch1][P][C@H1][Ring1][#Branch2][C][C][C@@H1][Branch1][#Branch1][C@@H1][Ring1][=Branch1][O][Ring1][=Branch2][O][C][C][C][N][Ring2][Ring1][Ring2][C][O],[C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O,1,QKWBBJJDJIZUKM-XSSYPUMDSA-N,20056628.0,"cid is 20056628,compound_name is (4R,4aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol,cid_paras is 20056628,Molecular_Weight is 301.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 301.16779360,Monoisotopic_Mass is 301.16779360,Topological_Polar_Surface_Area is 41.9,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 471,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",,COC1CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5,
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Branch1][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][C][C][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C][Ring2][Ring1][Branch1][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][Ring1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,1,DALKLAYLIPSCQL-YPYQNWSCSA-N,63019.0,This molecule is a corticosteroid hormone.,CHEMBL1697782,,
[C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#C][=N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4,1,IOEPXYJOHIZYGQ-UHFFFAOYSA-N,,,CHEMBL2106892,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch2][Ring1][=N][C][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][=C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][C][=O][C][C][Ring2][Ring1][#Branch1],C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCOC(C4=CC(=C(OC)C(=C4)OC)OC)=O)CC5,1,BAQLUVXNKOTTHU-UHFFFAOYSA-N,9800.0,"This molecule is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.",CHEMBL2105229,,
[C][=C][Branch1][=Branch2][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2],C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4,1,BQDBKDMTIJBJLA-UHFFFAOYSA-N,26388.0,This molecule is a member of phenothiazines.,CHEMBL398615,,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=N][C@@H1][Ring1][=Branch1][C][C][C][Branch2][Ring1][Ring1][C@@][Ring1][#Branch2][Branch1][=N][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch1],[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5,1,NPZXCTIHHUUEEJ-CMKMFDCUSA-N,5359353.0,This molecule is a morphinane alkaloid.,CHEMBL2110992,,
[C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][S][C][Branch1][#Branch1][C][Ring1][Branch2][C][Ring1][N][C][Branch1][Ring1][O][C][=O][O][C][C][C][Ring2][Ring1][=Branch1][NH1][C][Ring2][Ring1][=Branch2][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=N][O][C],C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC,1,FPGCYQVKNKEGRQ-UHFFFAOYSA-N,,,CHEMBL1405298,,
[C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=Branch1][#C][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=C(OC)C=CC3=C1C(=CC2=C(C=CC=C2)O3)N4CCN(C)CC4,1,GXGQMMZHTFRNBT-UHFFFAOYSA-N,,,CHEMBL2106834,,
[C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=C][NH0][Ring1][Branch1][C][C][N][Branch1][=Branch2][C][Ring1][=Branch1][=N][C][C][Ring1][#Branch2][C],C1=C(OC)C=CC2=C1C4=C3[N]2CCN(C3=NCC4)C,1,GVXBHSBKKJRBMS-UHFFFAOYSA-N,68713.0,This molecule is a member of beta-carbolines.,CHEMBL1619017,,
[C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][=O][O][C@H1][Branch2][Ring1][Branch2][C][=C][C][Ring1][S][=C][C][C][C@@H1][Ring2][Ring1][Ring2][O][C][Branch1][#Branch1][C@H1][Branch1][Ring1][C][C][C][=O][C],[C@@H]23[C@@H](CC[C@@H]1C[C@H](CC(O1)=O)O)[C@H](C=CC2=CCC[C@@H]3OC([C@H](CC)C)=O)C,1,AJLFOPYRIVGYMJ-INTXDZFKSA-N,64715.0,"This molecule is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.",CHEMBL54440,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][Branch1][C][C][C][O][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl,1,ANUCDXCTICZJRH-UHFFFAOYSA-N,4177.0,This molecule is an oxazolobenzodiazepine and a hemiaminal ether.,CHEMBL1743261,,
[C][S][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Branch1][Ring1][N][C][N][=C][Ring1][#C][Cl],CSC2=C(N1CCN(C)CC1)N=C(NC)N=C2Cl,1,ITYXRJDDBZMFAY-UHFFFAOYSA-N,,,CHEMBL407641,,5359.0
[C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][O][C][Branch1][=Branch2][C][NH0][C][=N][C][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],C1=C(C=CC(=C1Cl)COC(C[N]2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,1,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][=Branch2][Ring2][=C][=N][C][Branch2][Ring1][#Branch1][N][C][Ring1][Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][N],C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N,1,KYWMWUUMCDZISK-UHFFFAOYSA-N,,,CHEMBL2104707,,
[C][Branch1][Branch2][N][C][C][Branch1][C][N][=O][C][C][C][C],C(NCC(N)=O)CCCC,1,GJNNXIYZWIZFRH-UHFFFAOYSA-N,,,CHEMBL75838,,
[C][N][C][C][=Branch1][=Branch1][=C][C][C][Ring1][=Branch1][\C][=N][\O][C],CN1CC(=CCC1)\C=N\OC,1,YMMXHEYLRHNXAB-RMKNXTFCSA-N,9571002.0,"cid is 9571002,compound_name is Milameline,cid_paras is 9571002,Molecular_Weight is 154.21,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 154.110613074,Monoisotopic_Mass is 154.110613074,Topological_Polar_Surface_Area is 24.8,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 175,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 1,Compound_Is_Canonicalized is Yes",CHEMBL151938,,92193.0
[C][=C][Branch2][Ring1][N][C][=Branch1][=C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C],C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C,1,LDMWSLGGVTVJPG-UHFFFAOYSA-N,4199.0,"This molecule is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.",CHEMBL278819,,
[C@@H1][C@H1][Branch2][Ring1][=N][C@H1][C@][Branch1][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][Branch2][Branch1][C][C][C][C@H1][Ring1][=N][N][Branch1][C][C][C][C][C][C@@H1][C@@][Ring2][Ring1][Ring2][Branch1][#C][C][C@H1][Branch1][Ring2][O][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch2][O][C],[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@H]2N(C)C)CC[C@@H]4[C@@]3(C[C@H](OCC)[C@H](C4)O)C,1,NCGLTZSBTFVVAW-KNXRZYMVSA-N,,,CHEMBL2105209,,359276.0
[C@@H1][N][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][#Branch2][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][N][C],[C@@H]45N([C@@H](CC(NC(=O)C1=CN(C2=C(C1=O)C=CC=C2)C3CCCCC3)C4)CC5)C,1,RFXHBILZLMJCSN-JLYLLQBASA-N,,,CHEMBL2110961,CN1C2CCC1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2,
[C][=C][Branch1][S][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][Cl],C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl,1,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][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][SH0][Branch1][#Branch1][C][C][Branch1][C][N][=O][=O][C][=C][C][=C][Ring2][Ring1][Ring1],C2=C(C(C1=CC=CC=C1)[S](CC(N)=O)=O)C=CC=C2,1,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@H1][C@H1][C@@][Branch1][C][Cl][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Branch2][Ring1][Branch1][C@][Branch1][C][O][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Cl][C],[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C,1,QLIIKPVHVRXHRI-CXSFZGCWSA-N,441335.0,"This molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It is functionally related to a Delta(1)-progesterone.",CHEMBL1201404,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C][C][C][C][N][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC,1,PGSOFANFWNSSRA-UHFFFAOYSA-N,,,CHEMBL2104752,,
[C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][N][=O][=O][C][C][=C][C][=C][Ring2][Ring1][Branch1],C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3,1,WCHQWOQHNBKKDS-UHFFFAOYSA-N,,,CHEMBL2105127,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C][C][Ring1][#C][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][=C][C][=C][Ring1][Branch2],C1=C(Cl)C=CC5=C1N(CCCN4CCC3(N2C(CCCC2)NC3=O)CC4)C6=C(CC5)C=CC=C6,1,PXUIZULXJVRBPC-UHFFFAOYSA-N,4257.0,This molecule is a racemate comprising equimolar amounts of (R)- and (S)-mosapramine. It is a second-generation antipsychotic used for the treatment of schizophrenia. It has a role as a second generation antipsychotic and a dopaminergic antagonist. It contains a (S)-mosapramine and a (R)-mosapramine.,CHEMBL2106650,,
[C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][=N][=N][C][C][Branch1][#Branch1][N][Ring1][#Branch1][C][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3,1,CWCAUFWLFIUQHP-UHFFFAOYSA-N,,,CHEMBL146817,,
[C@@H1][C][=C][C@@H1][Branch2][Ring1][Branch2][C@@][Branch2][Ring1][Ring1][C@H1][Ring1][=Branch1][C@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][O][C][Branch1][Ring1][N][C][=O][C][C][Ring1][P],[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3,1,MXOODDWXGVXURP-HRYDXZTJSA-N,,,,CNC(=O)OC1OC(=O)C2(C)C3C=CC(C3)C12,
[C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][N][C][=N][N][C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1],C(N1CCOCC1)CNC2=NNC(C=C2C)=C3C=CC(=O)C=C3,1,ICXMCFYPHRLVBU-UHFFFAOYSA-N,,,,CC1=CC(=C2C=CC(=O)C=C2)NN=C1NCCN1CCOCC1,
[C@@][C][=C][C][C@H1][Branch2][Branch1][Ring2][C@@H1][Ring1][=Branch1][C][=C][C@@H1][Branch2][Ring1][=Branch2][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O][N][Branch1][=Branch1][C][C][Ring2][Ring2][#Branch2][C],[C@@]126C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OCC5=CC=CC=C5)OC(CCCCCCCCCCCCC)=O)N(CC6)C,1,GODGZZGKTZQSAL-VXFFQEMOSA-N,5362457.0,"This molecule is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. This molecule is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It is functionally related to a morphine.",CHEMBL4297082,,
[C][=C][Branch1][=C][C][Branch1][#Branch2][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][#C][O][C][Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][O][C][Branch1][=N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],C1=C(C(C(CCCCC)C)C)C=C(C2=C1OC(C3=C2CC(C)CC3)(C)C)OC(CCCN4CCCCCC4)=O,1,DRVZFWZGQKGHQO-UHFFFAOYSA-N,,,CHEMBL2107661,,
[C@H1][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][=C][C][Branch1][#Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C][O][O][C][Branch1][#C][C@@H1][Ring2][Ring1][Ring2][C][C][C][Branch1][Branch1][C][Ring2][Ring1][Branch2][=O][Branch1][C][C][C],[C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C,1,GECBBEABIDMGGL-RTBURBONSA-N,5284592.0,"This molecule is an orally available cannabinoid agonist that is used to treat chemotherapy induced nausea and vomiting and to stimulate appetite, particularly in patients with wasting disease or cachexia. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL2218896,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21,371419.0
[C][=C][Branch1][=N][C][Branch1][=Branch2][C][NH0][C][=C][N][=C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],C2=C(C(C[N]1C=CN=C1)=O)C=CC3=CC=CC=C23,1,ITPVLJQRUQVNSD-UHFFFAOYSA-N,,,CHEMBL416801,,
[C@][Branch2][Branch1][P][C@H1][Branch2][Ring2][Ring1][C@H1][C@][Branch1][C][F][Branch1][Branch2][C@@H1][Branch1][C][O][C][Ring1][Branch2][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][C@@H1][C@][Ring2][Ring1][Branch1][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C].[O],[C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O,1,XBGQGAPUUJJOTA-KWLUMGGGSA-N,6917656.0,"cid is 6917656,compound_name is Naflocort,cid_paras is 6917656,Molecular_Weight is 482.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 482.24685237,Monoisotopic_Mass is 482.24685237,Topological_Polar_Surface_Area is 75.6,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 987,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",CHEMBL3989811,,
[O][C][C][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][O][C][Ring1][#C][C][Ring1][=N][Branch1][=N][C][C][N][Ring1][=C][C][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][C][=Ring1][=N],OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56,1,NETZHAKZCGBWSS-UHFFFAOYSA-N,,,CHEMBL5308404,,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][C][C][Branch1][S][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][=C][O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2],[C@@]126C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=C)O)N(CC5CC5)CC6,1,WJBLNOPPDWQMCH-MBPVOVBZSA-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.,CHEMBL982,,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][C][C][Branch1][S][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][=O][O][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2],[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5,1,OHKCLOQPSLQCQR-MBPVOVBZSA-N,,,CHEMBL2111160,,
[C][=C][Branch1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][NH2+1][C][=N][C].[Cl-1],C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-],1,WEDBCIMSKMMRAG-UHFFFAOYSA-N,,,CHEMBL543790,,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][C][=N][C][N][C][Ring1][Branch1],C1=C2C(=CC=C1)CCC(=C2)CC3=NCNC3,1,DZUCCHIIOCXBTD-UHFFFAOYSA-N,,,,C1=C(CC2=NCNC2)CCc2ccccc21,
[C][=C][C][=Branch1][N][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][O][C][Branch1][#Branch1][\C][=Branch1][Ring1][=N][\O][N][C],C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C,1,KLWGWDOTUDKLKT-UHFFFAOYSA-N,,,CHEMBL2105193,,
[H+1].[C][=C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][C][C][N][N][=C][Branch2][Ring1][Ring1][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][S][Cl].[Cl-1],[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-],1,DYCKFEBIOUQECE-UHFFFAOYSA-N,54911.0,This molecule is a hydrochloride. It contains a nefazodone.,CHEMBL1200492,,225089.0
[C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][N][C][Branch1][N][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][=O][C],C1=CC=C(C(=C1C)NC(CN2C(CCC2)=O)=O)C,1,NGHTXZCKLWZPGK-UHFFFAOYSA-N,71157.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL260829,,
[F][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5,1,VEUGOXRZHKYDED-UHFFFAOYSA-N,,,CHEMBL2111040,,
[C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][N][C][C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][=O],C1=CN=CC=C1C(NNCCC(NCC2=CC=CC=C2)=O)=O,1,NOIIUHRQUVNIDD-UHFFFAOYSA-N,4472.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.,CHEMBL1256841,,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][C][C][Branch1][=C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=O][C][C][C][Ring2][Ring1][Ring1][F],C1=CC(=CC=C1N3CCN(CCC(NC(C2=CC=CN=C2)=O)C)CC3)F,1,RSKQGBFMNPDPLR-UHFFFAOYSA-N,71919.0,This molecule is a member of piperazines.,CHEMBL2105141,,
[C@][O][C][Branch2][Branch1][#C][O][C@@][Branch2][Ring1][P][C@][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@H1][C@H1][Ring1][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][Branch1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][\C][=C][/C],[C@]125OC(O[C@@]([C@]1(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)(CC5)C(=O)COC(=O)C6=CC=NC=C6)\C=C/C,1,LZHLAFIPUJPCBN-ZTOAAZPKSA-N,,,,CC=CC1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)C1CCC4=CC(=O)CCC4(C)C1C(O)CC23C,
[C@@][C][=C][C][C@H1][Branch2][Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C@@H1][Branch2][Ring1][N][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][=O][O][C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][=O][N][Branch1][C][C][C][C][Ring2][Ring2][Branch1],[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7,1,HNDXBGYRMHRUFN-CIVUWBIHSA-N,5362460.0,This molecule is a morphinane alkaloid.,CHEMBL2106851,,
[C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O],C1=CC=NC=C1C(N2CCOCC2)=O,1,QLPQPTXSAXQCMR-UHFFFAOYSA-N,,,CHEMBL2106511,,
[C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][=Branch1][C][=O][N],C(C1=CN=CC=C1)(=O)N,1,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936.0,"This molecule is a white powder. (NTP, 1992), This molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a human urinary metabolite and a geroprotector. It is a vitamin B3, a pyridinecarboxamide and a pyridine alkaloid. It is functionally related to a nicotinic acid., An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake., This molecule is the active form of vitamin B3 and a component of the coenzyme nicotinamide adenine dinucleotide (NAD). This molecule acts as a chemo- and radio-sensitizing agent by enhancing tumor blood flow, thereby reducing tumor hypoxia. This agent also inhibits poly(ADP-ribose) polymerases, enzymes involved in the rejoining of DNA strand breaks induced by radiation or chemotherapy., 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 Mus musculus, Euonymus grandiflorus, and other organisms with data available., This molecule is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels.",CHEMBL1140,,
[C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O],C1=CC=NC=C1C(N(CC)CC)=O,1,NCYVXEGFNDZQCU-UHFFFAOYSA-N,5497.0,"This molecule appears as clear light yellow viscous liquid or crystalline solid. Slightly bitter taste followed by a faint sensation of the warmth. (NTP, 1992)",CHEMBL2104607,,
[C][=C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][O][=N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3,1,GWUSZQUVEVMBPI-UHFFFAOYSA-N,4496.0,"This molecule is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It is functionally related to a nitrazepam.",CHEMBL13341,,
[C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=O],C(C(COC(N)=O)(C(CC)C)C)OC(NC(C)C)=O,1,CBDPCXYQNVDTMW-UHFFFAOYSA-N,,,CHEMBL2106824,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C],C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC,1,ITJNARMNRKSWTA-UHFFFAOYSA-N,4500.0,This molecule is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.,CHEMBL295467,,
NC(=N)c1ccc(o1)c2ccccc2N(=O)=O,NC(=N)c1ccc(o1)c2ccccc2N(=O)=O,1,FYUZOMGBPKUZNJ-UHFFFAOYSA-N,,,CHEMBL2111024,,
[C@H1][C][Branch1][=N][C@@][Branch1][C][O][Branch1][Branch1][C][C][Ring1][=Branch1][C][#C][Branch2][Ring2][=Branch1][C][C][C@H1][C][Ring1][N][C][C][C][=C][C][=C][Branch1][Branch2][C][C][Ring1][#Branch2][Ring1][=Branch1][C][C][=N][NH0][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C],[C@H]12C([C@@](O)(CC1)C#C)(CC[C@H]3C2CCC4=CC5=C(CC34C)C=N[N]5C6=CC=C(F)C=C6)C,1,ZQLOAGFNRKBEAJ-STLRWZJVSA-N,9910575.0,This molecule is a steroid. It derives from a hydride of an estrane.,,C#CC1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3CCC21C,
[C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][\C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][\C][N][C][Br],C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br,1,AZFZKANGXPSDEA-NVNXTCNLSA-N,,,CHEMBL287064,,
[C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=N][N],C1=CC=C(C3=C1C(C2=CC=CC=C2)CN(C)C3)N,1,XXPANQJNYNUNES-UHFFFAOYSA-N,4528.0,"This molecule is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.",CHEMBL273575,,
[C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][C][C][C],C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC,1,SAZVHJCXDDFMOS-UHFFFAOYSA-N,,,CHEMBL2106899,,
[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][F],C(C(F)(F)F)F,1,LVGUZGTVOIAKKC-UHFFFAOYSA-N,13129.0,"This molecule appears as a colorless gas with a slight ethereal odor. Vapors are heavier than air. Shipped liquefied under own vapor pressure. Flash point 351 °F. Inhalation at high concentrations is harmful and may cause heart irregularities, unconsciousness or death without warning. Liquid contact may cause frostbite. Vapors can replace the available oxygen.",CHEMBL2104432,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][N][C][Branch1][=Branch1][N][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C][C][Ring1][O],C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4,1,IYNWSQDZXMGGGI-UHFFFAOYSA-N,519103.0,This molecule is a natural product found in Papaver somniferum with data available.,CHEMBL42629,,
[C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch1][#C][C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][N][Ring1][N][O],C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O,1,ONBWJWYUHXVEJS-UHFFFAOYSA-N,430245.0,This molecule is a natural product found in Papaver somniferum with data available.,,Oc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#Branch2][=N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][C][C][C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3,1,FDRMSENAXZDFTN-UHFFFAOYSA-N,,,CHEMBL2105147,,
[C@@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][#C][C][C@@H1][C][=C][Branch1][#C][C][=Branch1][#Branch2][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Branch1][Ring2][O][Ring1][=N][=O],[C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O,1,AKNNEGZIBPJZJG-MSOLQXFVSA-N,275196.0,"This molecule is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It is functionally related to a This molecule hemiacetal.",CHEMBL364713,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=N][O][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C,1,GPTURHKXTUDRPC-UHFFFAOYSA-N,21087.0,This molecule is an organic tricyclic compound.,CHEMBL1697689,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][\C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=C][\C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch1],C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C\C4C5CCN(C4)CC5,1,FCXKKBQJIUTOHH-WOJGMQOQSA-N,10473294.0,"cid is 10473294,compound_name is CID 10473294,cid_paras is 10473294,Molecular_Weight is 353.9,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 353.1004985,Monoisotopic_Mass is 353.1004985,Topological_Polar_Surface_Area is 28.5,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 498,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106831,,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][Branch1][P][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][Branch2][C][C][C][C][Ring2][Ring1][Branch1][F],C1=CC(=CC2=C1C(=NO2)C5CCN(CCC3=C(N=C4N(C3=O)C=CC=C4C)C)CC5)F,1,ZZQNEJILGNNOEP-UHFFFAOYSA-N,71351.0,This molecule is a pyridopyrimidine.,CHEMBL2104619,,
[C][=N][NH0][C][=Branch1][S][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][=O][N][=C][C][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1],C1=N[N]3C(=C1C(C2=NC=CC=C2)=O)N=CC=C3C4=CC=NC=C4,1,OQJFBUOFGHPMSR-UHFFFAOYSA-N,216456.0,"CID is 216456,compound_name is Ocinaplon,cid_paras is 216456,Molecular_Weight is 301.3,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 301.09635999,Monoisotopic_Mass is 301.09635999,Topological_Polar_Surface_Area is 73,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 425.0,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",CHEMBL2105199,,
[C][Branch1][#Branch1][C][Branch1][Ring1][N][N][C][C][C][C][C][C],C(C(NN)C)CCCCC,1,FODQIVGFADUBKE-UHFFFAOYSA-N,20811.0,This molecule is a member of hydrazines.,CHEMBL2104528,,
[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CNCCC=C3c1ccccc1C2CC2c4ccccc34,1,MILRTYCRJIRPKY-UHFFFAOYSA-N,,,CHEMBL2110951,,
[C@H1][Branch2][Ring2][=C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][P][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring1][S][C][O][C][=C][C][=C][Branch1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],[C@H]2([C@H](CN(CC(C1=CC=C(F)C=C1)=O)CC2)COC4=CC3=C(OCO3)C=C4)C5=CC=C(F)C=C5,1,FAHGZANUNVVDFL-HYBUGGRVSA-N,,,CHEMBL3989733,O=C(CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1,
[C][=C][Branch1][S][C][C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F,1,GGWKBZCSKXNQCG-UHFFFAOYSA-N,,,,CC(C)N1CCOC(c2ccc(C(F)(F)F)cc2)C1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][C][Branch1][C][N][=O],C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O,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][C][=C][C][=C][Ring1][=Branch1][C][N+1][Branch1][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O-1],C1=CC=CC=C1C[N+](C(CC2=CC=CC=C2)C)(C)[O-],1,LXPCOISGJFXEJE-UHFFFAOYSA-N,,,CHEMBL2107218,,
[C][Branch1][N][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][=O][C][Branch1][C][N][=O],C(N1CC(O)CC1=O)C(N)=O,1,IHLAQQPQKRMGSS-UHFFFAOYSA-N,4626.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL36633,,
[C@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch2][Ring1][C][C@][Branch1][C][O][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=O][C],[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C,1,KRYLHOFPHHPHIN-DLQOZDSXSA-N,,,,COC(=O)C1(O)CCC2C3CCC(=O)C4C(=O)C=CC4(C)C3C(O)CC21C,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][N],C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N,1,LDCYZAJDBXYCGN-UHFFFAOYSA-N,144.0,This molecule is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter.,CHEMBL162789,,
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CN(C)C(=O)COC2c1ccccc1CCc3ccccc23,1,VBEZUCAXMREMFB-UHFFFAOYSA-N,,,CHEMBL2104766,,
[C][=C][C][Branch2][Ring2][Branch1][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][P][=C][C][=C][Ring2][Ring1][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][=O],C4=C3C(N(C1=CC=C2C(=N1)N=C(Cl)C=C2)C(=O)C3=CC=C4)CC(CCC(C)C)=O,1,HIUPRQPBWVEQJJ-UHFFFAOYSA-N,131664.0,"This molecule is an anxiolytic drug from the cyclopyrrolone family, which is related to other more well known drugs such as the sleeping medication zopiclone. It is one of a relatively recently developed class of medicines known as the nonbenzodiazepines, which have similar effects to the older benzodiazepine group, but with quite different chemical structures.",CHEMBL2104745,,
[C][=N][C][=Branch2][Ring1][O][=C][NH0][Ring1][Branch1][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Ring1][Ring1],C1=NC(=C3[N]1C2=C(C=CC=C2)N(C3=O)C(C)C)C4=NOC(=N4)C5CC5,1,ZGEGOFCLSWVVKG-UHFFFAOYSA-N,3033821.0,"CID is 3033821,compound_name is Panadiplon,cid_paras is 3033821,Molecular_Weight is 335.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 335.1382248,Monoisotopic_Mass is 335.1382248,Topological_Polar_Surface_Area is 77,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 540.0,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",CHEMBL279867,,5288.0
[C@H1][Branch2][Ring1][=C][C][N][C][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Ring1][=Branch2][Branch1][Branch1][C][C][Ring1][#C][O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][Branch1][O][Ring2][Ring1][=C][=O],[C@H]5(CN3CCC(C2=CC1=C(OCO1)C=C2)(CC3)O)CN(C4=CC=C(OC)C=C4)C(O5)=O,1,NINYZUDVKTUKIA-IBGZPJMESA-N,,,CHEMBL45686,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][S][N][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch1][=O][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][P][Cl][N][O][C][C][C][C][Ring1][Ring1],C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4,1,DBQMQBCSKXTCIJ-UHFFFAOYSA-N,71342.0,This molecule is a member of benzamides.,CHEMBL2107188,,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][=O][C][C][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring1][N],C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4,1,AQFFJGJVFJCQQL-UHFFFAOYSA-N,,,CHEMBL2105324,,
[C][C][O][C][Branch1][C][C][O][C][Branch1][Ring2][O][Ring1][#Branch1][C],CC1OC(C)OC(O1)C,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,,
[C@][Branch2][Branch1][P][C@H1][Branch2][Ring2][Branch1][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Branch2][Ring1][Ring1][C@@][Ring2][Ring1][Branch1][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)C)C,1,HYRKAAMZBDSJFJ-LFDBJOOHSA-N,443928.0,This molecule is a corticosteroid hormone.,CHEMBL1200342,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][#C][C],C1=CC=CC=C1CN(CC#C)C,1,DPWPWRLQFGFJFI-UHFFFAOYSA-N,4688.0,This molecule is an aromatic amine.,CHEMBL673,,
[C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][N][C][C][Ring1][P][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],[C@@H]3([C@H](COC1=CC=C2C(=C1)OCO2)CNCC3)C4=CC=C(C=C4)F,1,AHOUBRCZNHFOSL-YOEHRIQHSA-N,43815.0,"This molecule is a selective serotonin reuptake inhibitor (SSRI) used in the therapy of depression, anxiety disorders and obsessive-compulsive disorder. 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.",CHEMBL490,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][O][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch2][Cl][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2],C1=CC=CC2=C1C(N(C2=O)C3=NC4=C(C=C3)C=CC(=N4)Cl)CC(=O)N6CCC5(OCCO5)CC6,1,DPGKFACWOCLTCA-UHFFFAOYSA-N,,,,O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2,
[C][=C][Branch2][Branch1][=Branch1][C][Branch2][Ring2][#Branch1][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][Cl][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring2][Ring1][F],C4=C(C(CCCN1CCC(CC1)(C2=CC=C(C(=C2)C(F)(F)F)Cl)O)C3=CC=C(C=C3)F)C=CC(=C4)F,1,MDLAAYDRRZXJIF-UHFFFAOYSA-N,33630.0,This molecule is a diarylmethane.,CHEMBL47050,,
[C][C][Branch1][#C][C][Branch1][O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][O][C][Branch1][C][N][=O],CC(C(C(OC(N)=O)C)C)OC(N)=O,1,XAIVVICFVUFHEP-UHFFFAOYSA-N,,,CHEMBL2105353,,
[C@][C@@][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][=N][C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][Ring1][=N][C][=Branch1][C][=O][C][=C][Ring1][S][N][Branch1][C][C][C][C][Ring2][Ring1][Branch1][N][C][C][C][C][C],[C@]135[C@@]4([C@@H](CC2=C1C(=C(C=C2)O)O[C@H]3C(=O)C=C4)N(C)CC5)NCCCCC,1,NRPCWSUJMWEFOK-KDXIVRHGSA-N,,,CHEMBL2107032,,
[C][Branch2][Ring1][Branch2][C][Branch2][Ring1][C][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][#Branch2][C][O][O],C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O,1,QMSJBEPHXPSJPT-UHFFFAOYSA-N,71839.0,"CID is 71839,compound_name is Penthrichloral,cid_paras is 71839,Molecular_Weight is 265.5,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 263.972292,Monoisotopic_Mass is 263.972292,Topological_Polar_Surface_Area is 58.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 180.0,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",CHEMBL2103943,,
[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][N][Ring1][=C][Ring1][Branch1],CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34,1,FACMWMBWGSPRKO-UHFFFAOYSA-N,54742.0,This molecule is an aryl sulfide.,CHEMBL2105337,,
[C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4,1,BHHDTFRLKOTSKW-UHFFFAOYSA-N,,,CHEMBL2106980,,
[C@@H1][C][Branch2][Ring2][#C][N][Branch2][Ring1][N][C][C][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][N][C@@H1][Ring2][Ring1][Branch2][C][C][C][C][Ring2][Ring1][N][=O][=O],[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O,1,FBVFZWUMDDXLLG-HDICACEKSA-N,115368.0,This molecule is a N-arylpiperazine.,CHEMBL1472975,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CC4,1,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][Branch2][Ring2][S][C][Branch1][#C][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][Branch1][#C][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O],C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O,1,OKACKALPXHBEMA-UHFFFAOYSA-N,6519.0,This molecule is an alcohol and an organochlorine compound.,CHEMBL2104857,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=O],C1=CC=CC=C1CC(NC(N)=O)=O,1,XPFRXWCVYUEORT-UHFFFAOYSA-N,4753.0,This molecule is a member of acetamides.,CHEMBL918,,
[C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O,1,ZQHYKVKNPWDQSL-UHFFFAOYSA-N,14707.0,This molecule is a natural product found in Papaver somniferum with data available.,CHEMBL46399,,21851.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=O][C][C],C1=CC=CC=C1C(C(NC(N)=O)=O)CC,1,AJOQSQHYDOFIOX-UHFFFAOYSA-N,72060.0,This molecule is an amine.,CHEMBL2107062,,
[C][=C][Branch1][N][C][C][Branch1][C][C][N][C][C][O][Ring1][#Branch1][C][=C][C][=C][Ring1][=N],C2=C(C1C(C)NCCO1)C=CC=C2,1,OOBHFESNSZDWIU-UHFFFAOYSA-N,4762.0,This molecule is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It is functionally related to a morpholine.,CHEMBL1201208,,
[C][=C][Branch1][=Branch2][O][C][C][Branch1][Ring1][N][N][C][C][=C][C][=C][Ring1][N],C1=C(OCC(NN)C)C=CC=C1,1,QNEXFJFTGQBXBJ-UHFFFAOYSA-N,71467.0,This molecule is an aromatic ether.,CHEMBL1909286,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][N][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][=O][=O],C1=CC=CC=C1C2C(N(C)C(C2)=O)=O,1,WLWFNJKHKGIJNW-UHFFFAOYSA-N,6839.0,This molecule is a member of pyrrolidines.,CHEMBL797,,
[C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C1(=CC=CC=C1)OC2=CC=CC=C2C(=O)[O-],1,PKRSYEPBQPFNRB-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1Oc1ccccc1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][=O],C1=CC=CC=C1C3(C2=CC=CC=C2)NC(=O)NC3=O,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,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Ring1][C][Branch1][#Branch2][C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][=O][Branch1][Ring1][C][C][C][C][=O],C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O,1,ILORKHQGIMGDFN-UHFFFAOYSA-N,9650.0,This molecule is a member of barbiturates.,CHEMBL93218,,
[C][=C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O][N][=C][C][=C][Ring2][Ring1][Branch1],C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)N=CC=C3,1,TZFUBYYADABEAV-UHFFFAOYSA-N,65975.0,This molecule is an aromatic carboxylic acid and a pyridinemonocarboxylic acid.,CHEMBL2105223,,
[C@][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][Branch1][=C][C@H1][Branch1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][=C][C][C][C][C],[C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC,1,RTOHPIRUUAKHOZ-BBRMVZONSA-N,,,CHEMBL2110973,,
[C@H1][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=O][N][C][=Branch1][C][=O][C][C][Ring2][Ring1][Ring1],[C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2,1,MLJROESCSXWNAJ-NSHDSACASA-N,13938201.0,"CID is 13938201,compound_name is 4-Acetamidophenyl 5-oxoprolinate,cid_paras is 13938201,Molecular_Weight is 262.26,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 262.09535693,Monoisotopic_Mass is 262.09535693,Topological_Polar_Surface_Area is 84.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 375.0,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",CHEMBL2105249,,
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=Branch1][=C][=C][Ring1][N][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C],C2=C(C1=CC=CC=C1)N=C4C(=C2CCC3CCNCC3)C=CC=C4,1,AMEWZCMTSIONOX-UHFFFAOYSA-N,71219.0,"This molecule is an anticonflict & anticonvulsant quinoline derivative. It is an anxiolytic drug that was never marketed. It presents a unique chemical structure that does not follow the structural properties of other drugs of its class. This molecule has a similar pharmacological profile to the reported for the benzodiazepines. However, it presents a significant set of anxiolytic properties with a very little sedative, amnestic or anticonvulsant effect. Due to these differences, this drug is classified as a nonbenzodiazepine anxiolytic.",CHEMBL2105206,,
[C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Ring1][=Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1,BTFMCMVEUCGQDX-UHFFFAOYSA-N,19675.0,This molecule is a member of phenothiazines.,CHEMBL1584,,
[C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][S][C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][O][C][=C][C][=C][Ring2][Ring1][=Branch2],C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3,1,RZWPJFMNFATBEG-UHFFFAOYSA-N,20674.0,This molecule is a diarylmethane.,CHEMBL1722893,,
[C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=N][C][=C][Ring1][=N][N][Branch1][=C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C],C2=C(N1CCN(C)CC1)N=NC3=C2N(C4=C(O3)C=CC=C4)C,1,SDYYIRPAZHJOLM-UHFFFAOYSA-N,,,CHEMBL1886755,,
[C][=C][Branch1][=N][SH0][Branch1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][N][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][C][O][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O][C][C][Ring2][Ring1][#Branch2],C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4,1,KTOYYUONFQWSMW-UHFFFAOYSA-N,37767.0,This molecule is a member of phenothiazines.,CHEMBL2106439,,
[C@H1][C][Branch2][Ring1][N][C][=C][Branch1][=C][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][Ring2][C][Ring1][#Branch2][C][NH1][C][=Branch1][=Branch1][=C][Ring1][N][C][C][C][=O],[C@H]12C(C3=C(C[C@@H]1CCN(C2)C)[NH]C(=C3CC)C)=O,1,PVZMYDPRVUCJKV-CMPLNLGQSA-N,15572929.0,"cid is 15572929,compound_name is (4aR,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one,cid_paras is 15572929,Molecular_Weight is 246.35,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 246.173213330,Monoisotopic_Mass is 246.173213330,Topological_Polar_Surface_Area is 36.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 343,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 1,Compound_Is_Canonicalized is Yes",CHEMBL1191651,,
[C][Branch1][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][C][Branch1][C][N][=O],C(N1C(CCC1)=O)C(N)=O,1,GMZVRMREEHBGGF-UHFFFAOYSA-N,4843.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL36715,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][C][Ring1][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C],C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C,1,PMLYYKUIFGABNF-UHFFFAOYSA-N,,,,CN(C)CCC1(C)OCCC2=C1c1ccccc1C2,
[C][=C][C][=C][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][N][C][=Branch1][S][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][Branch2][\C][=C][\C][=N][C][=C][C][=C][Ring1][=Branch1][C],C1=CC=CC(=C1N2C(=NC3=C(C2=O)C=CC=C3)\C=C\C4=NC=CC=C4)C,1,MYGZNGAHFWOCLI-BUHFOSPRSA-N,,,CHEMBL51620,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#C][C][#N],C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N,1,IHEHEFLXQFOQJO-UHFFFAOYSA-N,9331.0,This molecule is a nitrile.,CHEMBL559288,,
[NH0][C][=C][Branch1][=C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][=N][N][C][C][Ring1][P].[H+1].[Cl-1],[N]14C3=C(C2=C1C=CC(=C2)C)CCCC3NCC4.[H+].[Cl-],1,LIFOOCLGAAEVIF-UHFFFAOYSA-N,,,CHEMBL1470001,,
[C][Branch1][=C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][C][C][C][Branch1][C][O][=O],C(NC(C(C)(C)C)=O)CCC(O)=O,1,SRPNQDXRVRCTNK-UHFFFAOYSA-N,68888.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid.,CHEMBL1870796,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][=Branch2][=N][C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3,1,FTJLKTBLZOULCL-UHFFFAOYSA-N,,,CHEMBL357440,,
[C][Branch1][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][=O][C][Branch1][P][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][=O],C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O,1,ZULJGOSFKWFVRX-UHFFFAOYSA-N,51712.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL159776,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O][=O],C1=CC=CC=C1C3(CC2CCCCN2)C(NC(=O)NC3=O)=O,1,UGZAKKMLMJITLL-UHFFFAOYSA-N,,,CHEMBL2105222,,
[C@@][Branch2][Ring2][#C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][Ring2][Ring1][Ring2][C][Branch1][=N][C][Branch1][=Branch2][C][O][C][Branch1][Ring1][C][C][=O][=O][O][C][Branch1][Ring2][O][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O,1,FNPXMHRZILFCKX-KAJVQRHHSA-N,6714002.0,This molecule is a corticosteroid hormone.,CHEMBL1200386,,
[C][Branch2][Branch1][=Branch2][C][Branch2][Branch1][Ring2][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][P][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C][Branch1][Ring2][C][Ring1][S][O][C][C][Ring2][Ring1][Ring2][C][O][=O][O][C][Branch1][=Branch2][C][N][Branch1][Ring1][C][C][C][C][=O],C(C(C4(C3(C(C2C(C1(C(=CC(=O)C=C1)CC2)C)C(C3)O)CC4)C)O)=O)OC(CN(CC)CC)=O,1,ILZSJEITWDWIRX-UHFFFAOYSA-N,20055007.0,This molecule is a corticosteroid hormone.,,CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C@H1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Branch2][Ring2][P][C@][Branch2][Ring2][Branch1][C][Branch2][Ring1][S][C][O][C][Branch2][Ring1][=Branch2][C][O][C][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O][=O][=O][Branch1][C][O][C][C][Ring2][Ring2][S][C],[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](C(COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)=O)(O)CC4)C,1,RBJROVWIRLFZFC-PNLFXGMVSA-N,71206.0,This molecule is a corticosteroid hormone.,CHEMBL2105774,,
[C@][Branch2][=Branch1][C][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C@@][Ring2][Ring1][Ring2][Branch2][Ring1][Ring2][C][Branch1][S][C][O][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=O][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CC(C)(C)C)=O)=O)O)C,1,HUMXXHTVHHLNRO-KAJVQRHHSA-N,93055.0,This molecule is a corticosteroid hormone.,CHEMBL1200909,,
[C][Branch2][Branch1][Ring1][C][Branch2][Ring2][=C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring2][Ring2][C][C][C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][O][C][Branch1][=Branch2][C][C][Ring2][Ring1][C][Ring1][#C][C][O][=O][=C][O][=O][O],C(C(C3(C(CC4C2CCC1=CC(C=CC1(C)C2C(CC34C)O)=O)=C)O)=O)O,1,WSVOMANDJDYYEY-UHFFFAOYSA-N,,,,C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,
[C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N],[C@@H](CC(=O)O)(CC(C)C)CN,1,AYXYPKUFHZROOJ-ZETCQYMHSA-N,5486971.0,"This molecule is an inhibitor of neuronal activity used for therapy of painful neuropathy and as an anticonvulsant. Therapy with pregabalin is not associated with serum aminotransferase elevations, and clinically apparent liver injury from pregabalin has been reported but appears to be quite rare.",CHEMBL1059,,
[C][Branch2][Ring2][S][C][Branch2][Ring2][O][O][C][C][C][=C][C][C][C][C][Branch1][=N][C][Branch1][Branch1][C][C][Ring1][Branch1][C][Branch1][C][C][=O][Branch1][P][C][C][C][Ring1][N][C][Ring1][S][Branch1][=Branch1][C][C][Ring2][Ring1][Ring2][C][C][=O][C][C][Branch1][C][O][=O],C(C(OC4CC3=CCC2C1C(C(CC1)C(C)=O)(CCC2C3(CC4)C)C)=O)CC(O)=O,1,OZZAYJQNMKMUSD-UHFFFAOYSA-N,45006141.0,This molecule is a steroid ester and a hemisuccinate.,,CC(=O)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C,
[H+1].[C][=C][Branch2][Ring1][#Branch1][C][=Branch1][N][=C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2].[Cl-1],[H+].C3=C(C(=C1CCN(C1)CC)C2=CC=CC=C2)C=CC=C3.[Cl-],1,NXYDGUJRZMAZQD-UHFFFAOYSA-N,,,CHEMBL2106998,,
[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=O][C][N][N][C],C1=CC(=CC=C1C(NC(C)C)=O)CNNC,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][Branch2][Ring1][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=O][C],C(C(C1CCCCC1)OC(N)=O)C,1,IGISNRIWPJVXDB-UHFFFAOYSA-N,3050432.0,This molecule is a carbamate ester.,CHEMBL2104652,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][P][=N][C][C][Branch1][O][N][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F,1,RCDQRWWSKKYAJG-UHFFFAOYSA-N,,,CHEMBL2104562,,
[C][=C][Branch2][Ring1][=Branch2][\C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][N][=C][C][=C][Branch1][C][F][C][=C][C][/-Ring1][#Branch1][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][Cl],C2=C(\C(NCCCC(=O)N)=C/1C=C(F)C=CC1=O)C=CC(=C2)Cl,1,DWEQWXSKOHHBNT-SAPNQHFASA-N,,,,NC(=O)CCCNC(=C1C=C(F)C=CC1=O)c1ccc(Cl)cc1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C],C1=CC=CC=C1CC(N2CCCC2)CCC,1,OJCPSBCUMRIPFL-UHFFFAOYSA-N,14592.0,This molecule is a member of amphetamines.,CHEMBL2111047,,
[C][Branch2][Ring1][=Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring1][O][O],C(C1OC(C(C)C)(C(C)C)OC1)O,1,HHFOOWPWAXNJNY-UHFFFAOYSA-N,10105.0,This molecule is a ketal.,CHEMBL2104577,,
[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][N][Branch1][Ring1][C][C][C][C][=O][N][C][Branch1][C][C][=O],C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O,1,QTGAJCQTLIRCFL-UHFFFAOYSA-N,68865.0,"This molecule is an alpha-amino acid ester., This molecule is a non-opioid analgesic devoid of the major contraindications. It is a derivative of [acetaminophen], or paracetamol, with the molecular formula glycine, N, N-diethyl-,4-(acetylamino)phenyl ester. This molecule is a parenteral formulation of paracetamol and thus, it is a prodrug that is completely hydrolyzed to paracetamol. It is not available in the United States but this prodrug has been widely used in other countries such as France since 1985., This molecule is a water-soluble para-aminophenol derivative and ester prodrug of acetaminophen in which acetaminophen is bound to the carboxylic acid diethylglycine, with analgesic and antipyretic activities. Upon intravenous administration, propacetamol is hydrolyzed by plasma esterases into its active form acetaminophen. Although the exact mechanism of action has yet to be fully elucidated despite its widespread use, acetaminophen enters the central nervous system and acts centrally. This agent binds to cyclooxygenase (COX) and prevents the metabolism of arachidonic acid to prostaglandin. A reduction in prostaglandin formation relieves pain and reduces fever. Acetaminophen may also act centrally on cannabinoid receptors and on N-methyl-D-aspartate (NMDA) receptors.",CHEMBL1851805,,
[CH2-1][CH1-1][C],[CH2-][CH-]C,1,BCMIRJAKAORDJM-UHFFFAOYSA-N,,,,[CH2-][CH-]C,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][Branch1][=C][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][=C][C][=C][Ring1][#Branch1][=O][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C],C1=CC=CC2=C1N(C(C3=C(N2)N=CC=C3)=O)CC(N(C)C)C,1,YFLBETLXDPBWTD-UHFFFAOYSA-N,112029.0,This molecule is an organonitrogen heterocyclic compound.,CHEMBL2104749,,
[C][=C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][Branch1][C][C][C][O][C][Branch1][C][C][C],C1=CC=C(C(=C1C(C)C)O)C(C)C,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][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][Branch1][Ring1][C][C][=O][=O][F],C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F,1,JMIUUTJADPMZTQ-UHFFFAOYSA-N,,,CHEMBL2107183,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=C][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C,1,JJSMYTSEKDSFKK-UHFFFAOYSA-N,,,CHEMBL2107023,,
[C][Branch2][Ring1][Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][=C][C][Branch1][C][C][O],C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)O,1,VNLMRPAWAMPLNZ-UHFFFAOYSA-N,17336.0,This molecule is a member of barbiturates.,CHEMBL2105233,,
[O][C][=C][C][=C][C][C][C][C][C][O][C][C][Ring1][=Branch1][Branch1][N][C][C][N][Ring1][#Branch2][C][C][C][C][Ring1][Ring1][C][Ring1][P][=C][Ring2][Ring1][Branch1],Oc5ccc4CC2C1CCOCC1(CCN2CC3CC3)c4c5,1,USEITRSTDJBLBU-UHFFFAOYSA-N,,,,Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCOC3,
[C][=N][C][=C][Branch1][#Branch2][NH0][Ring1][Branch1][C][C][Branch1][C][C][O][C][Branch1][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][N][C][=O][=O],C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O,1,KYHQZNGJUGFTGR-UHFFFAOYSA-N,4977.0,This molecule is an oxopurine.,CHEMBL37390,,
[C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][NH1][C][=C][Ring1][Branch1][C][C][N][Branch1][C][C][C][O][PH0][Branch1][C][O][Branch1][C][O][=O],C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O,1,QVDSEJDULKLHCG-UHFFFAOYSA-N,10624.0,"This molecule is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or ""magic mushrooms""). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It is functionally related to a psilocin. It is a conjugate acid of a psilocybin(1-).",CHEMBL194378,,
[C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][=C][Ring1][O][C][=C][C][=C][Ring1][=Branch1],C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3,1,LGTULKCVKOMQDR-UHFFFAOYSA-N,65590.0,This molecule is a member of 1-benzofurans and a member of pyridines. It has a role as an antidepressant.,CHEMBL2105396,,
[C][=C][Branch1][P][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][O][C][O][C][S][S][C][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][O][O][C],C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C,1,SIXLXDIJGIWWFU-UHFFFAOYSA-N,14190.0,This molecule is a member of methylpyridines.,CHEMBL488093,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N],C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4,1,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@@][Branch2][Branch1][C][C][=C][Branch2][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][=O][N][Branch1][=C][C@H1][Ring2][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][C][C],[C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C,1,IIFRKALDATVOJE-GGAORHGYSA-N,132228.0,This molecule is a pyrroloindole.,CHEMBL1243298,,229773.0
[C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][S][N][SH0][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][=O][C][N][Ring1][S][C][C][C][O],C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O,1,GDFGTRDCCWFXTG-UHFFFAOYSA-N,3086401.0,This molecule is an organonitrogen heterocyclic compound and an organic heterotricyclic compound.,CHEMBL2218861,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][Branch2][C][O][C][C][N][Branch1][C][C][C],C1=CC=CC=C1CC2(C3(C(C)(C)C(C2)CC3)C)OCCN(C)C,1,XAZVHBVUJRRLHH-UHFFFAOYSA-N,20055385.0,"cid is 20055385,compound_name is 2-[[(1R,4R)-2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-dimethylethanamine,cid_paras is 20055385,Molecular_Weight is 315.5,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 315.256214676,Monoisotopic_Mass is 315.256214676,Topological_Polar_Surface_Area is 12.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 412,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,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",,CN(C)CCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C,
[C@@H1][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][Branch2][N][C][C][#C],[C@@H]1(C2=C(CC1)C=CC=C2)NCC#C,1,RUOKEQAAGRXIBM-GFCCVEGCSA-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.",CHEMBL887,,
[C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][=N][C][=Branch1][C][=O][C][O][Ring1][=Branch1][C][C][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl,1,MQGIGGJUPITZSE-UHFFFAOYSA-N,,,CHEMBL2106895,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][N][C][Branch1][Ring1][C][N][=O][C],C1=CC=CC=C1C(CC2=CC=CC=C2)(NC(CN)=O)C,1,YSGASDXSLKIKOD-UHFFFAOYSA-N,60511.0,This molecule is a stilbenoid.,CHEMBL25843,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][N][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][C][Branch1][Ring1][O][C][=O][C][C][Ring1][N][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][C][C][=O],C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O,1,ZTVQQQVZCWLTDF-UHFFFAOYSA-N,60815.0,"This molecule is a piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester.",CHEMBL1005,,
[C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1,HERCGHIBUWWDIX-UHFFFAOYSA-N,20055396.0,"cid is 20055396,compound_name is Resocortol,cid_paras is 20055396,Molecular_Weight is 360.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 360.23005950,Monoisotopic_Mass is 360.23005950,Topological_Polar_Surface_Area is 74.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 682,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,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",,CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,
[C][=C][C][=Branch1][P][=C][C][=Branch1][N][=C][Ring1][=Branch1][N][C][Branch1][Ring2][O][C][C][=O][N][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F,1,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][Branch2][Ring1][N][N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch2][=O][C][C@@H1][N][Branch1][C][C][C@H1][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][C][Ring1][#Branch1],C3(NC(N1C2=C(C(C)(C)C1)C=CC=C2)=O)C[C@@H]4N(C)[C@H](C3)CC4,1,ILXWRFDRNAKTDD-GOOCMWNKSA-N,,,CHEMBL285999,CN1C2CCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2,18097.0
[C][=C][Branch2][Ring1][=N][NH0][C][=Branch1][P][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][C][N][C][Branch1][Ring1][C][N][=O][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][Cl][C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Cl][=O],C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O,1,KYHFRCPLIGODFH-UHFFFAOYSA-N,5069.0,This molecule is a member of benzophenones.,CHEMBL2107197,,
[C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][#Branch1],CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4,1,GUDVQJXODNJRIJ-UHFFFAOYSA-N,5072.0,This molecule is a member of carbazoles.,,CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1,
[C@H1][C@@][Branch2][Ring1][Ring2][C@][Branch1][#Branch1][C][Branch1][Ring1][C][C][=O][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch2][C][Branch2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@H1][C@H1][Ring1][S][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][C],[C@H]12[C@@]([C@](C(CC)=O)(C)[C@@H](C1)C)(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1,QTTRZHGPGKRAFB-OOKHYKNYSA-N,5311412.0,This molecule is a 20-oxo steroid.,CHEMBL1200617,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][Branch1][S][N][C][=C][Ring1][#Branch1][NH0][Branch1][=Branch1][N][=C][Ring1][Branch1][C][C][C][=O],C1=CC=CC=C1C2=NCC(NC3=C2[N](N=C3C)CC)=O,1,YFHYNLHGFKXAIQ-UHFFFAOYSA-N,33474.0,This molecule is a member of benzenes.,CHEMBL159298,,95733.0
[C@H1][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][N][Branch1][Ring1][C][C][C][=O][Branch1][=Branch1][N][Branch1][C][C][C][C],[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C,1,XSVMFMHYUFZWBK-NSHDSACASA-N,77991.0,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 is a rare cause of clinically apparent liver injury.,CHEMBL636,,
[C@@H1][Branch1][S][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Ring2][C][C][=C][Branch1][Branch1][O][C][Ring1][#C][C][=Branch1][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][F],[C@@H]3(N(C1CCC1)C2CCC2)CC4=C(OC3)C(=CC=C4C(=O)N)F,1,MQTUXRKNJYPMCG-CYBMUJFWSA-N,10543684.0,"cid is 10543684,compound_name is CID 10543684,cid_paras is 10543684,Molecular_Weight is 320.38,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 320.17759813,Monoisotopic_Mass is 320.17759813,Topological_Polar_Surface_Area is 55.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 438,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL1628569,,
[C][=N][C][=C][Branch2][Ring1][#Branch1][NH0][Ring1][Branch1][C][O][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][O][C][Branch1][C][C][C][N][=C][Branch1][C][N][N][=C][Ring2][Ring1][Branch1],C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2,1,FBHWXSOQXQBXER-UHFFFAOYSA-N,65905.0,"This molecule is a purine nucleoside prodrug with activity against herpes simplex virus 1. In vivo, This molecule is converted to ganciclovir, which is further modified to its triphosphate form and inhibits viral DNA replication by competitive inhibition of viral DNA polymerases and incorporation into viral DNA, resulting in eventual termination of viral DNA elongation.",CHEMBL111232,,
[C][=C][Branch1][P][C][C][N][C][Branch1][#Branch2][C][C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Ring1][S],C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3,1,JFKIAPMUYQUVHX-UHFFFAOYSA-N,,,CHEMBL2105387,,
[C@H1][C@@][Branch2][Ring1][Branch2][C@@][Branch1][#C][O][C@@H1][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][C][O][Branch2][Ring1][P][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][=N][Ring1][#Branch1][C][C],[C@H]23[C@@]([C@@]1(O[C@@H](O[C@@H]1C2)CCC)C(=O)CO)(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C5=CC(=O)CC[C@]45C)C,1,IXTCZMJQGGONPY-XJAYAHQCSA-N,,,CHEMBL3989639,,
[C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch1][C][C][Ring1][Branch1][=O][C][Ring1][N][C][=C][C][=C][Ring2][Ring1][C],C3=C(C2C(NC(=O)C1NC(CC1)=O)C2)C=CC=C3,1,UGSLDMJXBQKDCT-UHFFFAOYSA-N,,,,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,
[C][=C][Branch2][Ring1][Branch1][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring2][C][Ring1][Branch1][=O][O][C][O][C][C][C][C][C][Ring1][Branch1],C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3,1,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
[C@@H1][C][=Branch2][Ring1][=Branch2][=C][C@@H1][Branch1][S][C][N][C][C][Branch1][=Branch2][N][C][Branch1][Ring2][C][Ring1][=Branch1][=O][=O][C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][#Branch2],[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5,1,RJCXNCSJGRUWRW-SJKOYZFVSA-N,10569863.0,"cid is 10569863,compound_name is 4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione,cid_paras is 10569863,Molecular_Weight is 350.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 350.17427596,Monoisotopic_Mass is 350.17427596,Topological_Polar_Surface_Area is 68.4,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 632,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2104885,,
[C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][N][C][=N][C][C][N][Ring1][Branch1][F],C1=C(C(=C(C=C1)Br)NC2=NCCN2)F,1,KDPNLRQZHDJRFU-UHFFFAOYSA-N,71969.0,"This molecule is a veterinary drug utilized as a sedative primarily in large animals, most frequently horses. It is also used less commonly in a wide variety of other animal species. This drug's chemical structure closely resembles that of clonidine, however, romifidine is not approved for use in humans.",CHEMBL2105424,,
[C][=C][Branch1][P][C][=C][Branch1][=Branch2][N][C][Branch1][Ring2][C][Ring1][Branch1][=O][C][=C][Ring1][#Branch2][C][C][N][Branch1][Ring2][C][C][C][C][C][C],C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC,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][Ring2][#Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][S][C][Branch1][N][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][=O][=O][C][C][Ring1][=N][=O][F],C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F,1,YJPFLFAWBYRCEH-UHFFFAOYSA-N,,,CHEMBL2107081,,
[C][O][N][=C][Branch1][Ring1][C][#N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],CON=C(C#N)C1CN2CCC1CC2,1,IQWCBYSUUOFOMF-UHFFFAOYSA-N,9577995.0,This molecule is a member of quinuclidines.,,CON=C(C#N)C1CN2CCC1CC2,
[C@@H1][Branch1][=C][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][O][O][C@@H1][Branch1][=N][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch1][C@H1][Ring1][S][O][O][C][O],[C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO,1,NGFMICBWJRZIBI-UJPOAAIJSA-N,439503.0,"This molecule is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It is functionally related to a salicyl alcohol.",CHEMBL462997,,167909.0
[C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=Branch1][C][=O][N],C(C1=CC=CC=C1O)(=O)N,1,SKZKKFZAGNVIMN-UHFFFAOYSA-N,5147.0,"This molecule appears as odorless white or slightly pink crystals. Bitter taste, leaves a sensation of warmth on the tongue. pH (saturated aqueous solution at 82 °F) about 5. Sublimation begins at the melting point. (NTP, 1992)",CHEMBL27577,,
[C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][=O][C][Branch1][C][O][=O],C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O,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][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][Branch1][#Branch1][N][Branch1][Ring1][C][C][C][=O][C][C][N][Branch1][#Branch1][C][C][C][C][C][C][C][C][Ring2][Ring1][C],C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2,1,TYWUGCGYWNSRPS-UHFFFAOYSA-N,,,CHEMBL2104504,,
[C][=C][Branch2][Ring1][=C][C][=C][Branch1][=C][NH0][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][C][N][Branch1][Branch2][C][Branch1][Ring2][C][C][C][=O][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch1][Cl],C3=C(C1=C([N]2C(=N1)C=CC=C2)CN(C(CCC)=O)C)C=CC(=C3)Cl,1,LIFDPEORUVTOCP-UHFFFAOYSA-N,,,CHEMBL73416,,40871.0
[N][#C][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],N#Cc5ccc4Oc1ccccc1C2=C(CCN(CC2)CC3CCCC3)c4c5,1,MUAHMQUPOQGKOQ-UHFFFAOYSA-N,,,CHEMBL2105557,,
[C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][N][Branch1][Ring2][C][C][#C][C][C],[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C,1,MEZLKOACVSPNER-GFCCVEGCSA-N,26757.0,"This molecule is an inhibitor of monamine oxidase used in the treatment of depression and as adjunctive therapy in combination with levodopa and carbidopa in the therapy of Parkinson 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.",CHEMBL972,,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][C][C][Branch1][S][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][=O][O][N][Branch1][Branch1][C][C][O][C][C][C][Ring2][Ring1][=Branch2],[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5,1,PBGIBLLOMGURPS-GRGSLBFTSA-N,142136704.0,"cid is 142136704,compound_name is (4R,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one,cid_paras is 142136704,Molecular_Weight is 345.4,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 345.15762283,Monoisotopic_Mass is 345.15762283,Topological_Polar_Surface_Area is 79.2,""Unit"":""â«Â²"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 584.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",CHEMBL2107565,,
[C][=C][Branch2][Ring1][N][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][NH0][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][=N][C][C][N][C][Branch1][=Branch1][N][C][C][Ring1][Branch1][=O][C][C][Ring1][=C],C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5,1,GZKLJWGUPQBVJQ-UHFFFAOYSA-N,60149.0,"This molecule is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.",CHEMBL12713,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][N][Branch1][C][C][C][C][Ring1][=C],C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4,1,GVPIXRLYKVFFMK-UHFFFAOYSA-N,5205.0,"This molecule is a tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan. It has a role as an alpha-adrenergic antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a tertiary amino compound. It is a conjugate base of a setiptiline(1+).",CHEMBL2104895,,
[C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][Ring1][Branch1][N][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][N][=C][C][=C][Ring1][=Branch1].[O],C1=CC=NC2=C1C(C3=C2N=CC=C3)(CC4=CC=NC=C4)CC5=CN=CC=C5.O,1,MEUYPJOAXXXAES-UHFFFAOYSA-N,,,,O.c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1,
[C][=C][C][=Branch2][Ring1][N][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][C][Ring1][N][Cl],C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl,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][C][=Branch1][#C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3,1,SDJWUEKTZZQYLK-UHFFFAOYSA-N,,,CHEMBL2105432,,
[C@H1][C@@H1][Branch1][#C][O][C][Branch1][#Branch2][C][Branch1][Ring1][C][C][Branch1][C][C][C][=O][C][C@@H1][Branch1][C][C][C][=C][Ring1][#C][C][=C][C@@H1][Branch2][Ring1][Branch1][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][C][Branch1][Ring2][O][Ring1][=Branch1][=O][O][C],[C@H]12[C@@H](OC(C(CC)(C)C)=O)C[C@@H](C)C=C1C=C[C@@H]([C@@H]2CC[C@@H]3C[C@H](CC(O3)=O)O)C,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][Branch2][Ring1][#Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][Branch1][N][N][C][=N][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=O][C],C1=CC=C(C(=C1C)C(NC2=NOC(=C2)C)=O)C,1,GBTKANSDFYFQBK-UHFFFAOYSA-N,10775926.0,"cid is 10775926,compound_name is CID 10775926,cid_paras is 10775926,Molecular_Weight is 232.25,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 232.10876968,Monoisotopic_Mass is 232.10876968,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 273,Isotope_Atom_Count is 1,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",CHEMBL1958077,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch1],C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4,1,DKGZKTPJOSAWFA-UHFFFAOYSA-N,5265.0,"This molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.",CHEMBL267930,,
[C@][Branch2][Ring2][=C][C][C@@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=Branch2][N][Branch2][Ring1][Ring2][C][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=O][C][C][C][Ring2][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][C][C][C][O][Ring2][Ring1][N],[C@]24(C[C@@H]([C@@H](N(C(CC1=CC(=C(Cl)C=C1)Cl)=O)C)CC2)N3CCCC3)CCCO4,1,NYKCGQQJNVPOLU-ONTIZHBOSA-N,55652.0,This molecule has been investigated for the basic science of Bipolar Depression.,CHEMBL70586,,
[C][=C][Branch2][Ring2][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][N],C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4,1,FJUKDAZEABGEIH-UHFFFAOYSA-N,68186.0,"This molecule is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines.",CHEMBL79834,,44993.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring1][C][C][\C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][\C][C][C][Ring2][Ring1][=Branch1],C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4,1,YBPJJOQQWQASHM-SWNXQHNESA-N,6504344.0,"cid is 6504344,compound_name is 8-[(E)-4-(4-Fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one,cid_paras is 6504344,Molecular_Weight is 393.5,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 393.22164069,Monoisotopic_Mass is 393.22164069,Topological_Polar_Surface_Area is 35.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 585,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2105507,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][O][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][O][Ring1][P],C1=CC=CC2=C1C4(C3=C(OC2)C=CC=C3)OC(CN(C)C)CO4,1,CMEBTCWURHMCEE-UHFFFAOYSA-N,,,CHEMBL2107575,,
[C][Branch2][Ring1][O][C][=N][C][=C][Branch1][Branch1][NH0][Ring1][Branch1][C][C][Branch1][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][=Branch2][C][=O][=O][C][C][N][C][C][N][Branch1][N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O][C][C][Ring1][=N],C(C1=NC2=C([N]1C)C(N(C)C(N2C)=O)=O)CCN3CCN(C(N(CC)CC)=O)CC3,1,PKXWXHGLEXOSQK-UHFFFAOYSA-N,,,CHEMBL2107536,,
[C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][\C][=C][\C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][O][C][O][Ring1][S],C1=C2C(=CC=C1\C=C\C(C(C)(C)C)O)OCO2,1,IBLNKMRFIPWSOY-FNORWQNLSA-N,5311454.0,This molecule is a phenylpropanoid.,CHEMBL1983350,,
[C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][P][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][=O][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][SH0][Branch1][C][N][=Branch1][C][=O][=O][Cl],C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl,1,JUIHCCIFJCSFON-UHFFFAOYSA-N,72094.0,This molecule is a member of pyrrolidines.,CHEMBL315877,,
[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][SH0][Branch1][N][N][C][=N][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=Branch1][C][=O][=O][N],C1=CC(=CC=C1[S](NC2=NOC(=C2)C)(=O)=O)N,1,JLKIGFTWXXRPMT-UHFFFAOYSA-N,5329.0,"Crystals or white powder. (NTP, 1992)",CHEMBL443,,
[C][Branch2][Ring1][Branch2][SH0][Branch1][P][C][Branch1][C][C][Branch1][C][C][SH0][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][=O][C],C([S](C(C)(C)[S](=O)(=O)CC)(=O)=O)C,1,CESKLHVYGRFMFP-UHFFFAOYSA-N,,,CHEMBL2103932,,
[C][=C][Branch2][Ring1][Ring1][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][SH0][Branch1][C][N][=Branch1][C][=O][=O][O][C][C][Branch1][=N][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=O],C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O,1,QCKAYJICSQJJCU-UHFFFAOYSA-N,,,CHEMBL573843,,
[C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][SH0][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][=Branch1][C][=O][=O][SH0][Branch1][C][N][=Branch1][C][=O][=O],C1=CC(=CC=C1N2[S](CCCC2)(=O)=O)[S](N)(=O)=O,1,HMHVCUVYZFYAJI-UHFFFAOYSA-N,5356.0,This molecule is an organic molecular entity.,CHEMBL328560,,
[C][=C][Branch1][#Branch2][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][O][C][Branch1][=C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][=O][O][C],C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1,UNRHXEPDKXPRTM-UHFFFAOYSA-N,5357.0,This molecule is a member of salicylamides.,CHEMBL277945,,
[C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][S][C],[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC,1,GDRGOYFISYGSHQ-AWEZNQCLSA-N,,,CHEMBL2107605,CSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1,
[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][C][N][Branch1][=Branch2][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1],O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1,1,UXWBIYCPUVWKHP-UHFFFAOYSA-N,,,,O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1,
[C][=C][Branch2][Ring2][Branch2][N][C][Branch1][#C][C][=C][Branch1][#Branch1][S][C][C][S][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][Branch1][Ring1][C][C][=O][C][C][Ring1][#Branch2][=O][N][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][Cl],C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl,1,IBAUKGNDWVSETP-UHFFFAOYSA-N,,,CHEMBL2105531,,
[C][=C][Branch2][Ring2][Ring1][N][C][Branch1][#C][C][=C][Branch1][#Branch1][S][C][C][S][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=O][N][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch2][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][Cl],C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl,1,RMXOUBDDDQUBKD-UHFFFAOYSA-N,,,CHEMBL2105561,,
[C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][Branch1][Branch1][N][Ring1][=Branch1][C][=S][F],C1=C(C=CC=C1C2=NN(C)C(N2C)=S)F,1,IWDUZEHNLHFBRZ-UHFFFAOYSA-N,25431.0,This molecule is a member of triazoles.,CHEMBL278764,,
[O][=C][C][C][Branch1][#Branch2][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=O],O=C3C1C(C2CCC1C2)C(=O)N3C4C(NC(=O)CC4)=O,1,URPJPYAYMWPUPR-UHFFFAOYSA-N,,,CHEMBL2104485,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][O][C][Ring1][O][Branch1][C][C][C][C][C][C][N][C],C1=CC=CC3=C1C(C2=CC=CC=C2)(OC3(C)C)CCCNC,1,LJBBMCNHIUJBDU-UHFFFAOYSA-N,23573.0,This molecule is a selective norepinephrine reuptake inhibitor (SNRI) that is structurally similar to citalopram and melitracen. It was researched in the 1960s and 1970s but never marketed.,CHEMBL299233,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][S][C][Ring1][O][Branch1][C][C][C][C][C][C][N][C],C1=CC=CC3=C1C(C2=CC=CC=C2)(SC3(C)C)CCCNC,1,FKHYYOUFMJBLAF-UHFFFAOYSA-N,33014.0,This molecule is a selective norepinephrine reuptake inhibitor (NRI). It was under research for the treatment of depression in 1960 and 1970 but it was never marketed. This molecule presents a similar structure to [citalopram].,CHEMBL52247,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][N][Branch1][S][C][C][SH0][Branch1][#Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][=O][C][Ring1][=C][=O][=O],C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O,1,NZKNHIQZWSVJGP-UHFFFAOYSA-N,,,CHEMBL2107479,,
[C][=N][C][=C][Branch2][Ring1][=N][NH0][Ring1][Branch1][C][C][N][C][C][C][Branch1][=C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][=C][N][Branch1][C][C][C][Branch1][=Branch1][N][Ring2][Ring1][=Branch2][C][=O][=O],C1=NC5=C([N]1CCN4CCC(C2=C[NH]C3=C2C=CC=C3)CC4)C(N(C)C(N5C)=O)=O,1,OJOSYHJYEWUYGU-UHFFFAOYSA-N,,,CHEMBL2104760,,
[C][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CNC2CCC(c1ccccc1)c3ccccc23,1,NVXPZMLRGBVYQV-UHFFFAOYSA-N,10609935.0,"cid is 10609935,compound_name is (1RS,4RS)-N-Methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine,cid_paras is 10609935,Molecular_Weight is 237.34,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 237.151749610,Monoisotopic_Mass is 237.151749610,Topological_Polar_Surface_Area is 12,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 256,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 1,Compound_Is_Canonicalized is Yes",,CNC1CCC(c2ccccc2)c2ccccc21,
[C][=C][Branch2][Ring1][Ring1][C][=Branch1][N][=C][Branch1][C][O][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][N][C][C][C][S][C],C1=C(C(=C(O)C(=N1)C)CNCC)CSC,1,VGWRNXUFWFDSCH-UHFFFAOYSA-N,,,CHEMBL307214,,
[C][=C][Branch2][Ring2][=C][C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][P][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][S],C4=C(C(N2CCN(CC(C1=CC=C(C(=C1)OC)OC)O)CC2)C3=CC=CC=C3)C=CC=C4,1,PIKMDZDCXCAPEF-UHFFFAOYSA-N,,,CHEMBL2074664,,
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][=C][C][=C][N][=C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCCN2c1ccccc1C(=Nc3cccnc23)c4ccccc4,1,WRHGGQFJPWBBTG-UHFFFAOYSA-N,,,CHEMBL2111013,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][NH0][Ring1][Branch1][C][C][C][Branch1][=Branch1][S][C][C][Ring1][=Branch2][Branch1][Branch2][C][C][N][Branch1][C][C][C][C],C1=CC=CC2=C1C3=C([N]2CC)C(SCC3)(CCN(C)C)C,1,BRPOADLGOFPKKJ-UHFFFAOYSA-N,39187.0,This molecule was researched in 1970s as an antidepressant but was never commercialized. This molecule is an analog of pirandamine and it acts as a selective serotonin reuptake inhibitor (SSRI).,CHEMBL2110652,,
[C@H1][C@H1][Branch1][#Branch2][C@H1][C][C@@H1][Ring1][Branch1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][O][=O][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1].[C][Branch2][Ring1][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],[C@H]13[C@H]([C@H]2C[C@@H]1CC2)C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(O)(C(=O)O)CC(=O)O)C(=O)O,1,DMLGUJHNIWGCKM-DPFKZJTMSA-N,60558.0,"This molecule is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).",CHEMBL2103888,,
[C][=C][Branch1][O][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][=C][NH0][Ring1][O][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][C][Ring1][#Branch2],C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4,1,OYKONKGGKFFMDV-UHFFFAOYSA-N,3086516.0,"CID is 3086516,compound_name is Taniplon,cid_paras is 3086516,Molecular_Weight is 285.3,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 285.12257474,Monoisotopic_Mass is 285.12257474,Topological_Polar_Surface_Area is 78.3,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 384.0,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",CHEMBL66648,,34324.0
[C][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=Branch1][#C][=N][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=O][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][N][=N][Ring1][Branch1],C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5,1,ADXGNEYLLLSOAR-UHFFFAOYSA-N,60919.0,This molecule is a member of biphenyls.,CHEMBL432162,,
[C][Branch2][Ring1][Ring2][S][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C],C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC,1,XUHMGFKQBWZWPO-UHFFFAOYSA-N,,,CHEMBL131819,,77994.0
[C@@H1][Branch2][Ring2][#Branch1][C][=C][Branch2][Ring1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],[C@@H]2(C3=C([C@H](C1=CC=C(C=C1)F)C2)C=CC(=C3)C(F)(F)F)N4CCN(CCO)CC4,1,JSBWGXQXCRYYTG-PZJWPPBQSA-N,,,CHEMBL95636,,56679.0
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][C][Branch1][P][C][=C][Branch1][#Branch2][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][O][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C(C(F)(F)F)C=CC3=C1C(C2=C(C=C(F)C=C2)S3)CCCN4CCN(CCO)CC4,1,BJWAPFORUPUXRJ-UHFFFAOYSA-N,,,CHEMBL2107125,,
[C][=C][Branch1][N][C][C][Branch1][#Branch1][N][C][C][N][Ring1][=Branch1][=O][S][C][=C][Ring1][N],C2=C(C1C(NCCN1)=O)SC=C2,1,BBACKDMGYMXYLE-UHFFFAOYSA-N,,,CHEMBL2104853,,
[C][=C][Branch1][=C][C][=C][C][N][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch2][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][Cl],C3=C(C1=CCN(CCC)CC1)C2=CC(=CC=C2[NH]3)Cl,1,ZRCUMOBNOPSLKM-UHFFFAOYSA-N,,,CHEMBL2105413,,
[C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch2][Ring1][Ring2][C][C@H1][Branch1][Ring2][C][Ring1][S][N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O][C],[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C,1,JOAHPSVPXZTVEP-YXJHDRRASA-N,443951.0,This molecule is an organic molecular entity.,CHEMBL73151,,
[C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][Branch1][Ring2][C][C][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O][=O][C],C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C,1,ZLUNGGZJSQDFPH-UHFFFAOYSA-N,101534.0,This molecule is a member of barbiturates.,CHEMBL2107053,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring1][S][=C][C][=C][Ring1][Branch2][C][N][Branch2][Ring1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch2][=O][C][C][Ring1][#C][O][C],C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC,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][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O],C1=CC=CC2=C1CC3(CC2)NC(=O)NC3=O,1,ZWYUGDUPLSGYSK-UHFFFAOYSA-N,,,CHEMBL93029,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][Branch1][#C][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=O][C][Ring1][=N][=O][=O],C1=CC=CC3=C1C(N(C2C(NC(=O)CC2)=O)C3=O)=O,1,UEJJHQNACJXSKW-UHFFFAOYSA-N,5426.0,"This molecule appears as needles or white powder. (NTP, 1992)",CHEMBL468,,
[C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][Branch1][=C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][O][C][Branch1][C][C][=O][O][Ring1][S][C][C][N][Ring1][#C][C][O][C],C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC,1,RRJQTGHQFYTZOW-UHFFFAOYSA-N,10075.0,This molecule is a natural product found in Papaver somniferum with data available.,CHEMBL4743744,,
[C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O][=O][C][=C],C(C2(C1CCCC=C1)C(NC(=S)NC2=O)=O)C=C,1,PXLVRFQEBVNJOH-UHFFFAOYSA-N,3032306.0,This molecule is a member of barbiturates.,CHEMBL2104657,,
[C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch1][=O][=O][C][Branch1][Ring2][C][C][C][C][C][=C],C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C,1,XLOMZPUITCYLMJ-UHFFFAOYSA-N,3032285.0,"This molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.",CHEMBL440,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][Branch1][S][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C,1,QJJXOEFWXSQISU-UHFFFAOYSA-N,22107.0,This molecule is a benzothiazepine.,CHEMBL2111123,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][C][Ring1][N],C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4,1,AIUHRQHVWSUTGJ-UHFFFAOYSA-N,6762.0,"This molecule is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.",CHEMBL1697851,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][N][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][SH0][Branch1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][=O][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C,1,VZYCZNZBPPHOFY-UHFFFAOYSA-N,9429.0,"This molecule is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.",CHEMBL609109,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][Branch1][C][C][C],C1=CC=CC=C1C2OC(=NC2=O)N(C)C,1,JJSHYECKYLDYAR-UHFFFAOYSA-N,,,CHEMBL2105457,,
[C@@H1][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][O][C][C][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][S][Ring1][Branch1][C][C][=C][Branch1][=Branch1][C][=C][S][Ring1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][=O],[C@@H]3(CN(CCC=C(C1=C(C=CS1)C)C2=C(C=CS2)C)CCC3)C(O)=O,1,PBJUNZJWGZTSKL-MRXNPFEDSA-N,60648.0,"This molecule is a unique anticonvulsant used largely as an adjunctive agent in therapy of partial seizures in adults or children. Therapy with tiagabine is not associated with serum aminotransferase elevations, and clinically apparent liver injury from tiagabine has not been reported and must be rare if it occurs at all.",CHEMBL1027,,
[C][=C][C][=Branch2][Ring2][O][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=C][Branch1][N][N][Branch1][C][C][SH0][Ring1][Branch2][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][N][C][C][C][C][C][C][C][Branch1][C][O][=O][Cl],C1=CC(=CC2=C1C(C3=C(N(C)[S]2(=O)=O)C=CC=C3)NCCCCCCC(O)=O)Cl,1,JICJBGPOMZQUBB-UHFFFAOYSA-N,68870.0,"This molecule is a racemate comprising of equimolar amounts of (R)- and (S)-tianeptine. It is an atypical antidepressant used in Europe to treat patients who respond poorly to selective serotonin reuptake inhibitors (SSRIs). It has a role as a mu-opioid receptor agonist, a second generation antipsychotic and an anxiolytic drug. It contains a (R)-tianeptine and a (S)-tianeptine.",CHEMBL1289110,,
[C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][NH1][Ring1][P],C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4,1,GMIILPOVBUNJBY-UHFFFAOYSA-N,,,CHEMBL2105441,,
[C][=C][Branch1][=C][O][C][C][O][C][Branch1][=Branch1][N][C][C][Ring1][=Branch1][=S][C][=C][C][=C][Ring1][#C],C2=C(OCC1OC(NCC1)=S)C=CC=C2,1,NIPRGEWHJUTVQK-UHFFFAOYSA-N,,,CHEMBL2105445,,
[H+1].[C][=C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][C][Ring1][=Branch2][C][Branch1][Ring2][O][C][C][=O][C][=C][C][=C][Ring2][Ring1][Ring2].[Cl-1],[H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-],1,MUWDJVKYGSDUSH-UHFFFAOYSA-N,,,CHEMBL2218854,,
[C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][Branch1][=N][C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][#C],C1=C(F)C=CC2=C1N4C(CN=C2C3=CC=CS3)CN(C)CC4,1,ICHHTOMWWAMJQP-UHFFFAOYSA-N,,,CHEMBL2107470,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][C][Branch1][Branch1][N][Ring2][Ring1][#Branch1][=S],C1=CC=CC4=C1N(C3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=S,1,YDLQKLWVKKFPII-UHFFFAOYSA-N,3033151.0,This molecule is an aromatic ketone.,CHEMBL2107117,,
[C][=C][Branch1][O][N][C][Branch1][=Branch1][S][C][C][Ring1][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][N][Cl][N],C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N,1,YYPCUGJKDYEIHT-UHFFFAOYSA-N,,,CHEMBL2107484,,
[C@H1][C@@][Branch2][Ring1][=Branch2][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=Branch2][C][C][Branch1][Ring1][S][C][=O][Branch2][Ring1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][C@H1][Ring2][Ring1][Ring2][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][N][Ring1][#Branch1][C][C],[C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1,NWJQIUPQBDVVLW-LWKYSAPBSA-N,10095308.0,This molecule is a steroid ester.,,CSC(=O)C1(OC(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
[C][=C][Branch2][Ring1][=Branch1][NH0][Branch1][N][C][C][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][C][=Branch1][Ring2][=N][Ring1][N][C][N+1][=Branch1][C][=O][O-1],C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-],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][C][=C][Branch2][Ring1][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][=Branch2][=C][C][Branch1][O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch2],C5=C2C1=C([NH]C=C1CC4C2=CC(CSC3=NC=CC=C3)CN4C)C=C5,1,VCRAKEDGLIINLR-UHFFFAOYSA-N,,,,CN1CC(CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)CC21,
[C][=C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][Branch1][S][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=O][C][C][Ring2][Ring1][=Branch1][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][N][S][C][C][C],C4=C(N3CCN(CCCCN2C(C1=C(C=CC=C1)NC2=O)=O)CC3)C(=CC=C4)SCCC,1,CDNFCUXEJDEBEX-UHFFFAOYSA-N,,,CHEMBL2111010,,
[C][=C][C][=Branch1][O][=N][S][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][Branch1][S][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][=Branch1],C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5,1,ZFZPJDFBJFHYIV-UHFFFAOYSA-N,,,CHEMBL35057,,17316.0
[C@][Branch2][Ring2][S][C@H1][Branch2][Ring1][O][C@H1][C@][Branch1][#C][C@@][Branch1][Ring2][S][C][C][Branch1][Ring1][S][C][C][C][Ring1][#Branch2][Branch1][C][C][C][C@@H1][Ring1][#C][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][=Branch2][Ring1][#Branch1][C][F],[C@]23([C@H]([C@H]1[C@]([C@@](SCC)(SC)CC1)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,1,DXEXNWDGDYUITL-FXSSSKFRSA-N,6917939.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL1908322,,337101.0
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][N][=C][C][=C][Ring1][Branch2][SH0][Branch2][Ring1][#C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][=C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][Branch1][C][C][C][C][=O][=Branch1][C][=O][=O][O][C],C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC,1,CXGGLKVQGDLNGH-UHFFFAOYSA-N,,,CHEMBL2105495,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][C][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1],C1=CC=CC=C1CC(C)NCCC3C2=C(C=CC=C2)SC4=C3C=CC=C4,1,OSXOGVJHQHLKFO-UHFFFAOYSA-N,,,CHEMBL2107475,,
[C@H1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Branch2][Ring1][C][C@][Branch1][#Branch1][C][Branch1][Ring1][C][S][=O][Branch1][C][O][C][C][Ring2][Ring1][=Branch2][C],[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CS)=O)(O)CC4)C,1,YWDBSCORAARPPF-VWUMJDOOSA-N,162955.0,"This molecule is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.",,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CS,
[C@@H1][C@H1][Branch2][Ring2][N][C@H1][C@][Branch2][Ring1][=C][C@][Branch2][Ring1][Ring1][C][Branch1][#C][C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][=O][Branch1][C][O][C][C][Ring1][S][Branch1][C][C][C][C@@H1][Ring2][Ring1][Branch1][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][#C][Ring1][#Branch1][C],[C@@H]23[C@H]([C@H]1[C@]([C@](C(CSC(C(C)(C)C)=O)=O)(O)CC1)(C)C[C@@H]2O)CCC4=CC(=O)CC[C@]34C,1,BISFDZNIUZIKJD-XDANTLIUSA-N,15052414.0,"This molecule is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It is functionally related to a tixocortol.",CHEMBL2107112,,
[C][=C][Branch1][P][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][C][C],C2=C(C(C1=CC=CC=C1)OCCNC)C(=CC=C2)C,1,PNYKGCPSFKLFKA-UHFFFAOYSA-N,25315.0,This molecule is a diarylmethane.,CHEMBL2110923,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][Branch2][C][=Branch1][N][=N][N][=C][Branch1][=Branch1][C][Ring1][#Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC,1,RUJBDQSFYCKFAA-UHFFFAOYSA-N,5502.0,This molecule is an organic molecular entity.,CHEMBL404216,,
[C][=C][C][=C][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C],C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C,1,IPVVZYZTTKHXKK-UHFFFAOYSA-N,,,CHEMBL2107227,,
[C][=C][Branch2][Ring1][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][=N][NH1][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][C][Ring1][=C][C],C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)C,1,IYBFBADVQPQHLQ-UHFFFAOYSA-N,,,CHEMBL2105560,,
[C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring1][C][C][O],C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O,1,XGCBETZGOIOAKF-UHFFFAOYSA-N,,,CHEMBL2105550,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][#C][=N][C][C][Branch2][Ring1][Branch2][N][Ring1][#Branch1][C][C][SH0][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=Branch1][C][=O][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](C3=CC=C(C)C=C3)(=O)=O)=O)C4=CC=CC=C4Cl,1,FFZOBTGTWSRRMB-UHFFFAOYSA-N,,,CHEMBL2107633,,
[C@][Branch2][Ring1][#C][C@][Branch2][Ring1][#Branch2][C][=C][Branch1][=N][C][C@@H1][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch2][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][O][C][Branch1][N][C][C][C][=Branch1][C][=O][C][C][C][C][C][C],[C@]1([C@]2(C3=C(C[C@@H]1N(CC2)C)C=CC(=C3)O)C)(CCC(=O)CCCCC)C,1,UDNUCVYCLQJJBY-YTFSRNRJSA-N,6917775.0,"cid is 6917775,compound_name is 1-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one,cid_paras is 6917775,Molecular_Weight is 357.5,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 357.266779359,Monoisotopic_Mass is 357.266779359,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 506,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,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",CHEMBL4796486,CCCCCC(=O)CCC1(C)C2Cc3ccc(O)cc3C1(C)CCN2C,
[C@@][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][Ring2][C@H1][C@H1][Branch1][N][O][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][C][C][C][C][O][Ring1][O][O][C][Branch1][Ring2][O][Ring1][=C][Branch1][C][C][C][C][O][SH0][Branch1][C][N][=Branch1][C][=O][=O],[C@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](N)(=O)=O,1,KJADKKWYZYXHBB-XBWDGYHZSA-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.",CHEMBL220492,,
[C][=N][NH0][Branch2][Ring1][#C][C][=C][Ring1][Branch1][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][Ring2][O][C][C][=O][N][C][C][C][C][C][C],C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC,1,PCTRYMLLRKWXGF-UHFFFAOYSA-N,5522.0,This molecule is a pyrazolopyridine.,CHEMBL84567,,48259.0
[C@][Branch2][Branch1][=Branch1][O][C][Branch2][Ring2][=N][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Branch2][Branch2][Ring1][S][C][C@H1][Branch1][C][Cl][C@@][Branch1][C][Cl][C][Ring1][Branch2][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][=N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][F],[C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF,1,OGZHZYVCWDUIJV-MQVDQZQZSA-N,20055296.0,"cid is 20055296,compound_name is Tralonide,cid_paras is 20055296,Molecular_Weight is 489.4,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 488.1332711,Monoisotopic_Mass is 488.1332711,Topological_Polar_Surface_Area is 52.6,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 966,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 1,Compound_Is_Canonicalized is Yes",,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CF)O1,
[C@H1][Branch2][Ring1][=Branch2][C@][Branch1][C][O][Branch1][#Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C].[H+1].[Cl-1],[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-],1,PPKXEPBICJTCRU-XMZRARIVSA-N,63013.0,"This molecule is a hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol hydrochloride.",CHEMBL1200336,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][Ring2][O][Ring1][=Branch2][C],C1=CC=CC2=C1CC(N(C)C)C(O2)C,1,FDJAKSHVOONYHX-UHFFFAOYSA-N,,,CHEMBL2111184,,
[H+1].[C][=C][Branch2][Ring2][P][C][Branch2][Ring1][Branch1][N][Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][C][Ring2][Ring1][C][C][C][N][N][=N][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][=C][C][=C][Ring2][Ring2][C].[Cl-1],[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-],1,YMRJQYDWCFOMRR-UHFFFAOYSA-N,,,CHEMBL2107275,,
[C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch2][C][O][C][Branch2][Ring1][Ring1][C][Branch1][#C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O,1,GUYPYYARYIIWJZ-CYEPYHPTSA-N,62963.0,This molecule is a corticosteroid hormone.,CHEMBL2105798,,
[C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch2][Ring1][=Branch1][C][O][C][Branch1][S][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C6=CC7=C(O6)C=CC=C7)=O)=O,1,OSWKQSQWSQSPQH-GNFRAIDCSA-N,,,CHEMBL2105791,,
[Br][C][C][Branch1][C][O][Branch1][C][Br][Br],BrCC(O)(Br)Br,1,NUBMPIKHQPKNNS-UHFFFAOYSA-N,,,,OC(Br)(Br)CBr,
[C][=C][Branch2][Ring2][C][C][=Branch2][Ring1][N][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=O][=O][O][C][O][C][O][C],C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC,1,NLRFFZRHTICQBO-UHFFFAOYSA-N,,,CHEMBL2106468,,
[C][=C][Branch2][Ring2][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][N][Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][N][Ring1][P][=O][C][=C][C][=C][Ring2][Ring1][Branch2],C3=C(C2(C1=CC=CC=C1)C(N(C(C(Cl)(Cl)Cl)O)CN2)=O)C=CC=C3,1,UXTUMHQBXBTZOF-UHFFFAOYSA-N,,,CHEMBL2104492,,
[O][=PH0][Branch1][C][O][Branch1][O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O],O=[P](O)(OCC(Cl)(Cl)Cl)O,1,YYQRGCZGSFRBAM-UHFFFAOYSA-N,5563.0,This molecule is a monoalkyl phosphate.,CHEMBL1201317,,
[C@H1][C][Branch2][Ring1][=Branch2][C@@][Branch1][S][O][C][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C][Cl][Branch2][Ring1][P][C][C@H1][Branch1][C][Cl][C@@][Branch1][C][Cl][C][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][=N][Ring1][#Branch1][C][C],[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C,1,VSVSLEMVVAYTQW-DEAVHYGKSA-N,23456376.0,"cid is 23456376,compound_name is 4b,5-Dichloro-6b-(chloroacetyl)-12-fluoro-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one,cid_paras is 23456376,Molecular_Weight is 505.8,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 504.103721,Monoisotopic_Mass is 504.103721,Topological_Polar_Surface_Area is 52.6,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 965.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 9,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL4781243,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CCl)O1,
[C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][C][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=N][Ring2][Ring1][Branch2][N][N],C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N,1,NOYPYLRCIDNJJB-UHFFFAOYSA-N,5583.0,"This molecule is a parenterally administered folate antagonist that is used as a second line therapy for severe Pneumocystis jirovecii (previously carinii) pneumonia. This molecule therapy has been associated with transient, mild serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL119,,
[C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][\C][Branch1][N][N][N][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Ring1][=C][Branch1][C][\N][N][=O],C3=C2N(CC1=CC=CC=C1)C(=O)\C(NNC2=CC=C3)=C(\N)N=O,1,XLUOEAVFTBLQFT-CCEZHUSRSA-N,,,,NC(N=O)=C1NNc2ccccc2N(Cc2ccccc2)C1=O,
[C][=C][Branch1][#C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][C][=C][Branch1][Ring1][O][C][C][=Branch1][#Branch1][=C][Ring2][Ring1][C][O][C][O][C],C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC,1,WZSDNEJJUSYNSG-UHFFFAOYSA-N,,,CHEMBL1974057,,
[N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O,1,QIVBCDIJIAJPQS-VIFPVBQESA-N,6305.0,"This molecule is a white powder with a flat taste. An essential amino acid; occurs in isomeric forms. (NTP, 1992)",CHEMBL54976,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][=C][=N][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Cl)C=CC2=C1C(=NCC(=N2)NOCC=C)C3=CC=CC=C3Cl,1,DTMPGSXFUXZBDK-UHFFFAOYSA-N,,,CHEMBL2105584,,
[C][=C][Branch2][Branch1][=Branch1][N][C][C][N][Branch2][Ring2][#Branch2][C][C][C][C][N][C][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch1][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Branch1][C][C][C][=O][C][C][Ring2][Ring1][=N][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring2][Ring1][O][C],C4=C(N3CCN(CCCCN1C(C2C(C(C1=O)C(=O)N(C2=O)CCCC)(C)C)=O)CC3)C(=CC=C4)OC,1,BXNRTMZZILHVNJ-UHFFFAOYSA-N,,,,CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C,
[N][C][=Branch1][C][=O][O][C][C],NC(=O)OCC,1,JOYRKODLDBILNP-UHFFFAOYSA-N,5641.0,"This molecule appears as odorless colorless crystals or white powder. Sublimes readily at 217 °F and 54 mmHg. Cooling saline taste., This molecule is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen., This molecule was determined to be carcinogenic and was removed from the Canadian, US, and UK markets in 1963., This molecule is used as an intermediate in the synthesis of a number of chemicals. Acute (short-term) exposure of humans to high levels of ethyl carbamate may result in injury to the kidneys and liver and induce vomiting, coma, or hemorrhages. No information is available on the chronic (long-term), reproductive, or developmental effects of ethyl carbamate in humans. An increased incidence of lung tumors has been observed in rodents exposed to ethyl carbamate by oral or inhalation exposure. The International Agency for Research on Cancer (IARC) has classifed ethyl carbamate as a Group 2B, possibly carcinogenic to humans., This molecule is a colorless and odorless, crystalline compound that emits toxic fumes of nitrogen oxides when heated to decomposition. Urethan is mainly used in the production of amino resins, but is also used in the manufacture of pesticides, fumigants, cosmetics and pharmaceuticals. Exposure to urethan can affect the central nervous system, liver and can cause bone marrow suppression. Urethan is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Trypanosoma brucei with data available., This molecule is an ester of carbamic acid. It is not a component of polyurethanes. Urethane can be produced by the reaction of ammonia with ethyl chloroformate or by heating urea nitrate and ethyl alcohol. It was first prepared in the mid 1800’s. Ethyl carbamate was used as an antineoplastic agent in the treatment of multiple myeloma before it was found in 1943 to be toxic, carcinogenic and largely ineffective. Japanese usage in medical injections continued and from 1950 to 1975. Ethyl carbamate has now been withdrawn from pharmaceutical use. However, small quantities of ethyl carbamate are also used in laboratories as an anesthetic for animals. Studies have shown that most, if not all, yeast-fermented alcoholic beverages contain traces of ethyl carbamate (15 ppb to 12 ppm). Other foods and beverages prepared by means of fermentation also contain ethyl carbamate. For example, bread has been found to contain 2 ppb while as much as 20 ppb has been found in some samples of soy sauce. “Natural” ethyl carbamate is formed during distillation from natural precursors such as cyanide, urea, citrulline and other N-carbamoyl compounds.",CHEMBL462547,,
[C@@H1][Branch1][C][N][Branch2][Ring1][S][C][Branch2][Ring1][O][O][C][C][O][C][NH0][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][=Branch2][N][=O][C][Branch1][C][C][C],[C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C,1,HDOVUKNUBWVHOX-QMMMGPOBSA-N,135398742.0,"This molecule is a nucleoside analogue antiviral agent and prodrug of acyclovir which is used in therapy of herpes simplex and varicella-zoster virus infections. This molecule has been associated with rare instances mild, clinically apparent liver injury.",CHEMBL1349,,
[C][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][Ring2][C][C][C][C][C][C][C][C],C(C(C(N)=O)(CCC)CCC)CC,1,ACBLZFZDCOGNHD-UHFFFAOYSA-N,,,CHEMBL2107651,,
[C@@H1][Branch1][C][N][Branch2][Ring2][Branch1][C][Branch2][Ring1][S][O][C][C][Branch2][Ring1][Branch2][O][C][NH0][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][=Branch2][N][C][O][=O][C][Branch1][C][C][C],[C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C,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][Branch2][Ring1][O][C][Branch2][Ring1][Ring2][C][Branch1][S][O][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][=O][C][C][C][C][C],C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC,1,DJEFRLDEQKSNLM-UHFFFAOYSA-N,,,CHEMBL2107232,,
[C@@][Branch2][Ring2][=C][C@@H1][C][=Branch1][S][=C][C@@H1][Ring1][Branch1][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=O][C][=Branch1][P][=C][O][C@H1][Ring1][#C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=O][C][O][C][Branch1][C][C][=O][C][O][Ring2][Ring1][=C],[C@@]13([C@@H]2C(=C[C@@H]1OC(CC(C)C)=O)C(=CO[C@H]2OC(CC(C)C)=O)COC(C)=O)CO3,1,BDIAUFOIMFAIPU-KVJIRVJXSA-N,442436.0,This molecule is a fatty acid ester.,CHEMBL402061,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][O][N],C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N,1,HLVVITIHAZBPKB-UHFFFAOYSA-N,3655.0,This molecule is a member of acridines.,CHEMBL51934,,26446.0
[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][O][C],C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC,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][Branch1][=Branch2][SH0][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Branch2][Ring1][N][C][=Branch2][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][#C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][=C][=O][O][C][O][C],C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC,1,RYJXBGGBZJGVQF-UHFFFAOYSA-N,47979.0,This molecule is a sulfonamide.,CHEMBL2105581,,
[C][Branch1][#Branch1][C][Branch1][Ring1][C][=C][N][C][C][Branch1][C][O][=O],C(C(C=C)N)CC(O)=O,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][C][=C][C][=Branch1][=C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][O][Ring1][=Branch1][O][C][C],C1=CC=CC(=C1OCC2CNCCO2)OCC,1,YWPHCCPCQOJSGZ-UHFFFAOYSA-N,5666.0,This molecule is an aromatic ether.,CHEMBL306700,,
[C][=Branch1][C][=C][O][C][=C],C(=C)OC=C,1,QYKIQEUNHZKYBP-UHFFFAOYSA-N,8024.0,This molecule appears as a clear colorless liquid with a characteristic odor. Less dense than water. Vapors heavier than air. Toxic by inhalation.,CHEMBL2105883,,
[C@][Branch2][Ring1][O][O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][N][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][O][C][C][Branch2][Ring1][#Branch1][C][C][C][C@@H1][Branch1][S][C][C][C][C@@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][C][C],[C@]2(OC1=C(C(=C(C(=C1CC2)C)O)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,1,GVJHHUAWPYXKBD-IEOSBIPESA-N,14985.0,"This molecule is a pale yellow, viscous liquid. (NTP, 1992)",CHEMBL47,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][C][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2],C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4,1,WJJYZXPHLSLMGE-UHFFFAOYSA-N,128919.0,"This molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.",CHEMBL1512580,,
[O][C][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],OCCCN4CCN(CCCC2c1ccccc1Sc3ccc(Cl)cc23)CC4,1,VQLAZPRVCPICCQ-UHFFFAOYSA-N,,,CHEMBL2110631,,
[C@][C@H1][Branch2][Ring1][S][C@H1][Branch1][#C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2][C][C][=C][Ring1][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][C][Branch1][Branch1][C][Ring2][Ring1][#Branch1][=C][C],[C@]135[C@H]([C@H](N(CC1)CC2CCC2)CC4=C3C=C(O)C=C4)[C@H](CC(C5)=C)C,1,AZJPPZHRNFQRRE-AZIXLERZSA-N,,,CHEMBL606566,,
[C][=C][Branch2][Ring1][Branch1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][C][C][S][Ring1][=Branch1][C],C1=C(C(=C(C=C1)C)NC2=NCCCS2)C,1,BPICBUSOMSTKRF-UHFFFAOYSA-N,5707.0,"This molecule is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).",CHEMBL297362,,
[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][C][Branch1][C][O][=O][F],C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F,1,YZYKBQUWMPUVEN-UHFFFAOYSA-N,,,CHEMBL2106479,,
[C@H1][C@H1][Branch1][P][C@@H1][C@@H1][C@H1][Branch1][Branch2][C@H1][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=C][=O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],[C@H]14[C@H]([C@@H]2[C@@H]3[C@H]([C@H]1C=C2)C=C3)C(=O)N(C4=O)CCCCN6CCN(C5=NC=CC=N5)CC6,1,AERLHOTUXIJQFV-RCPZPFRWSA-N,6918039.0,"cid is 6918039,compound_name is (1R,2S,6R,7S,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione,cid_paras is 6918039,Molecular_Weight is 419.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 419.23212518,Monoisotopic_Mass is 419.23212518,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 743,Isotope_Atom_Count is 0,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 1,Compound_Is_Canonicalized is Yes",CHEMBL3990567,,
[C][=C][Branch2][Ring2][C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][=Branch1][N][Branch1][#C][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][=O][Cl],C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl,1,AHDBQMJRRXVRDY-UHFFFAOYSA-N,,,CHEMBL2105481,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][S][Ring1][Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][Branch1][Ring2][C][Ring1][Branch1][=O][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Ring1],C1=CC=CC2=C1C(=NS2)N5CCN(CCC4=CC3=C(NC(C3)=O)C=C4Cl)CC5,1,MVWVFYHBGMAFLY-UHFFFAOYSA-N,60854.0,This molecule is an atypical antipsychotic used in the treatment of adults with schizophrenia and bipolar disorder. Use of ziprasidone has not been consistently associated with serum enzyme elevations but has been linked to rare instances of hypersensitivity reactions accompanied by mild-to-moderate acute liver injury.,CHEMBL708,,
[C][=C][C][=C][C][=Branch2][Ring1][=N][=C][Ring1][=Branch1][C][=N][C][C][Branch2][Ring1][C][N][Branch1][=C][C][=C][Ring1][#Branch1][C][=Branch1][=Branch1][=N][NH0][Ring1][Branch1][C][C][C][=O][F],C1=CC=CC(=C1C2=NCC(N(C3=C2C(=N[N]3C)C)C)=O)F,1,GDSCFOSHSOWNDL-UHFFFAOYSA-N,35775.0,This molecule is a pyrazolodiazepinone derivative used as an anaesthetic in veterinary medicine. This molecule is typically used in combination with the NMDA antagonist tiletamine or the α2 adrenoceptor agonist xylazine. It is around four times the potency of diazepam but it is both water-soluble and un-ionized at physiological pH meaning that its onset is very fast.,CHEMBL2111144,,
[C][=C][Branch2][Ring2][#Branch1][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][O][C][Branch1][Branch1][N][Ring2][Ring1][Branch1][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][N][F],C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F,1,FCMGKQUKZIJJSH-UHFFFAOYSA-N,,,CHEMBL72400,,39586.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][Branch1][Branch2][NH0][C][=C][N][=C][Ring1][Branch1][C],C1=C(Cl)C=CC2=C1C(=NO2)C([N]3C=CN=C3)C,1,QMKRARTVXMQOBW-UHFFFAOYSA-N,,,CHEMBL2111150,,
[C][=C][C][=Branch2][Ring2][Branch2][=C][N][=C][Ring1][=Branch1][N][C][Branch1][#C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][N][=C][C][=N][Ring1][Branch2][O][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=O][Cl],C1=CC(=CN=C1N2C(C3=C(C2=O)N=CC=N3)OC(N4CCN(C)CC4)=O)Cl,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][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#C][=C][C][=C][Branch1][Ring2][S][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][O][C][C][N][Branch1][C][C][C],C1=C(Cl)C=CC2=C1C(=CC3=C(S2)C=CC=C3)OCCN(C)C,1,HDOZVRUNCMBHFH-UHFFFAOYSA-N,5736.0,"This molecule is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.",CHEMBL285802,,
[C@@H1][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C],[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC,1,DOFCLOLKFGSRTG-ZIAGYGMSSA-N,,,CHEMBL3989838,,
[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][=C][Branch1][=C][N][Ring1][Branch2][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][Branch1][Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][C],C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C,1,XLOQNFNTQIRSOX-UHFFFAOYSA-N,26035.0,"This molecule is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone.",CHEMBL2104054,,
[C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][NH0][C][=Branch1][N][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl,1,GJSLOMWRLALDCT-UHFFFAOYSA-N,37632.0,"This molecule is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.",CHEMBL328250,,
[C][Branch2][Ring1][Ring2][N][C][Branch1][#C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring1][=Branch2][=S][=O][C][=C],C(N1C(C(CC(C)C)NC1=S)=O)C=C,1,RATGSRSDPNECNO-UHFFFAOYSA-N,3032361.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL327235,,
[C@H1][C@H1][C@@][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][O][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Ring1][S][C@@][Branch2][Ring1][Ring1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C@H1][Ring2][Ring1][=Branch2][Cl][C][C],[C@H]24[C@H]1[C@@]([C@](O)([C@@H](C1)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]3(C(=CC(=O)C=C3)C[C@H]4Cl)C)C,1,FJXOGVLKCZQRDN-PHCHRAKRSA-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.",CHEMBL1201361,,
[C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][=C][N][C][=C][C][=C][Ring1][N],C1=C(CC(CC=C)N)C=CC=C1,1,WQKXQJYCZMWOSD-UHFFFAOYSA-N,,,CHEMBL2110598,,
[C@H1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C][C][C@@][Ring1][S][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][=Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C],[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,1,CXDWHYOBSJTRJU-SRWWVFQWSA-N,11687.0,"This molecule is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.",CHEMBL2311120,,373792.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1,ZZHLYYDVIOPZBE-UHFFFAOYSA-N,5574.0,This molecule is a member of phenothiazines.,CHEMBL829,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][#Branch2][=C][C][=C][Ring1][Branch2][C][=Branch1][=C][=C][Branch1][Branch2][C][Branch1][Ring2][O][C][C][=O][NH1][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C],C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1,RXAVJRAUFOPBOO-UHFFFAOYSA-N,166547.0,This molecule is a member of piperazines.,CHEMBL2104031,,
[C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][Branch1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][O][C][Branch1][Ring1][C][C][=O][C][=C][C][=C][Ring2][Ring1][Ring1],C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2,1,UVAZQQHAVMNMHE-UHFFFAOYSA-N,,,CHEMBL1623765,,
[C][=C][Branch2][Ring2][Ring1][C][=C][Branch1][P][NH0][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][Cl][C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][C][C][C][C][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch2][Cl],C3=C(C1=C([N]2C(=N1)C=CC(=C2)Cl)CC(N(CCC)CCC)=O)C=CC(=C3)Cl,1,JRTIDHTUMYMPRU-UHFFFAOYSA-N,54897.0,This molecule is a member of imidazoles.,CHEMBL54349,,27684.0
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Branch1][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][C][C][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C][Ring2][Ring1][Branch1][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][Ring2][C][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O,1,QRRVOCXLQYLNEC-PPJDWOAVSA-N,18638627.0,"cid is 18638627,compound_name is [(6S,8S,9S,10R,11R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate,cid_paras is 18638627,Molecular_Weight is 488.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 488.27740361,Monoisotopic_Mass is 488.27740361,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 953.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",CHEMBL2104661,,
[C][N][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23,1,HBGWAZBZXJBYQD-UHFFFAOYSA-N,76961482.0,This molecule is a selective norepinephrine reuptake inhibitor developed in the 1970s. It has no significant effect on reuptake of serotonin and dopamine and no antihistamine or anticholinergic properties. This drug was never marketed.,CHEMBL2110769,,
[C][=C][C][=Branch2][Ring1][Branch2][=N][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=Branch1][#Branch1][=C][N][Ring1][=Branch1][C][C][C][Branch1][C][O][=O][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC(=NC2=C1C(C(=CN2CC)C(O)=O)=O)CC3=CC=CC=C3,1,WHHHJDGNBVQNAU-UHFFFAOYSA-N,,,CHEMBL35337,,16435.0
[C@@H1][Branch1][C][O][Branch1][#Branch2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O].[C@@H1][Branch1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C],[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C,1,UMJOICUHUUJVPC-LDGFUSNJSA-N,15942716.0,"cid is 15942716,compound_name is Amiflamine hydrogentartrate,cid_paras is 15942716,Molecular_Weight is 342.39,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 342.17908655,Monoisotopic_Mass is 342.17908655,Topological_Polar_Surface_Area is 144,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 302,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",,Cc1cc(N(C)C)ccc1CC(C)N.O=C(O)C(O)C(O)C(=O)O,
[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=O][C][C][N],C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N,1,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][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C,1,YZQNFFLGIYEXMM-UHFFFAOYSA-N,19392.0,This molecule is a member of phenothiazines.,CHEMBL2105961,,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][Cl],C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl,1,WMVSIGOLIQMRHF-UHFFFAOYSA-N,,,CHEMBL341578,,82474.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#C][=N][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4,1,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][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][C][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][Branch2][O][C],C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)O)CC2)C(=CC=C3)OC,1,LCZRXFYSMJIDQQ-UHFFFAOYSA-N,,,CHEMBL104515,,61988.0
[NH0][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch1][C][N][Branch1][=C][C][=C][Branch1][Ring2][C][Ring1][#Branch2][C][=C][C][=C][Ring1][#Branch1][C][C][N][Branch1][Ring2][C][Ring1][=N][C].[O][=C][Branch1][C][O][\C][=C][/C][=Branch1][C][=O][O],[N]12C(=CC=C1)C4N(C3=C(C2)C=CC=C3)CCN(C4)C.O=C(O)\C=C/C(=O)O,1,JJTOHZLQMBVMPF-BTJKTKAUSA-N,,,CHEMBL2106459,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][C][N][Ring1][=N][C][Branch1][Ring2][O][C][C][=O][=O],C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3C(OCC)=O)=O,1,NXJWVCHVPUCWJS-UHFFFAOYSA-N,,,CHEMBL2104444,,
[C@H1][Branch2][Ring1][=C][N][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O],[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O,1,JHLHNYVMZCADTC-LOSJGSFVSA-N,179340.0,"This molecule is a proprietary small molecule therapeutic, originally discovered by Merck KGaA of Darmstadt, Germany. This molecule was originally developed to treat peripheral pain such as arthritis. This molecule is an orally administered agent that acts as a kappa opioid receptor agonist. It has shown encouraging clinical efficacy for the treatment of IBS in a barostat study in IBS patients and has the potential for treating other gastrointestinal diseases.",CHEMBL1190199,,
[C][=C][Branch1][P][O][C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][S][O][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C],C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C,1,HQTNJPCZUQAYAB-UHFFFAOYSA-N,179342.0,"CID is 179342,compound_name is Atibeprone,cid_paras is 179342,Molecular_Weight is 330.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 330.10381361,Monoisotopic_Mass is 330.10381361,Topological_Polar_Surface_Area is 89.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 494.0,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",CHEMBL19004,,7007.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][C][O],C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO,1,RKUNBYITZUJHSG-UHFFFAOYSA-N,3661.0,This molecule is a tropane alkaloid.,CHEMBL9751,,2282.0
[C][=C][Branch2][Ring1][N][C][=Branch1][=C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][#N],C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C#N,1,KRNDIPHOJLIHRI-UHFFFAOYSA-N,,,CHEMBL150365,,90788.0
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][Cl][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][O][C][Branch1][Ring1][C][C][=O][=O][O][C][Branch1][Ring1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,1,KUVIULQEHSCUHY-XYWKZLDCSA-N,21700.0,"This molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a beclomethasone.",CHEMBL1200500,,
[C][=C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O][O][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1],C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4,1,SRIJFPBZWUFLFD-UHFFFAOYSA-N,68664.0,"CID is 68664,compound_name is Befuraline,cid_paras is 68664,Molecular_Weight is 320.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 320.152477885,Monoisotopic_Mass is 320.152477885,Topological_Polar_Surface_Area is 36.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 427.0,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",CHEMBL1076256,,
[C@@H1][C@@][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Branch1][O][C][C][N][Branch1][Branch1][C][Ring2][Ring1][Ring2][C][O],[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O,1,RPMDQAYGQBREBS-LPHOPBHVSA-N,,,CHEMBL494892,,
[C][=C][Branch2][Ring1][Ring1][C][Branch1][#C][N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][C][=C][C][=C][Ring2][Ring1][C],C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2,1,BEWNZPMDJIGBED-UHFFFAOYSA-N,71671.0,This molecule is a member of benzoic acids.,CHEMBL1877495,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][N][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C][Ring1][#C][=O][=O][C][C],C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC,1,QMOWPJIFTHVQMB-UHFFFAOYSA-N,,,CHEMBL1338506,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][S][O][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Ring1][P],C3=C(C(OC1C2CCN(C1)CC2)=O)C=CC=C3,1,AHKAOMZZTQULDS-UHFFFAOYSA-N,,,CHEMBL121932,,74051.0
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Branch1][=N][C][Ring1][#Branch1][Branch1][Ring2][C][N][C][C][C][Ring1][=Branch2][C][=C][C][=C][Ring1][N],C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4,1,GNRXCIONJWKSEA-UHFFFAOYSA-N,28425.0,This molecule is a member of anthracenes.,CHEMBL2110603,,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],C1=CC(=CC=C1)CC(N(C)CC2=CC=CC=C2)C,1,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,
[H+1].[C][=C][C][=C][Branch2][Ring1][C][NH0][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][Ring1][P].[Cl-1],[H+].C1=CC3=C([N]1N(C2=CC=NC=C2)CCC)C=CC=C3.[Cl-],1,ZDFVWDHZXAGROF-UHFFFAOYSA-N,,,CHEMBL2106094,,
[C][=C][Branch2][Ring1][=C][C][Branch1][O][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][#Branch1],C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2,1,QIRAYNIFEOXSPW-UHFFFAOYSA-N,28397.0,This molecule is a diarylmethane.,CHEMBL368591,,
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C(C)C)=O,1,KGNVBESWWSSQAN-QEVRMTOFSA-N,111080.0,"This molecule is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a betamethasone.",CHEMBL1697784,,
[C@H1][C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Branch2][Ring1][#Branch2][C@][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][Branch1][C][O][C@H1][Branch1][Branch1][C][Ring2][Ring1][N][C][C][F],[C@H]34[C@H]2[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@@H](O)C[C@@]3([C@](C(COC(C)=O)=O)(O)[C@H](C4)C)C)F,1,AKUJBENLRBOFTD-QZIXMDIESA-N,443967.0,"This molecule is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a betamethasone.",CHEMBL1200538,,
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][O][C][Branch1][Ring1][C][C][=O][=O][O][C][Branch1][Ring1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,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
[H+1].[C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=N][O][C][C][C][C][N][C].[Cl-1],[H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-],1,MEAHDXWXNNDSAK-UHFFFAOYSA-N,43962.0,This molecule is a diarylmethane.,CHEMBL543763,,
[C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][NH0][Ring1][=Branch2][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3,1,SXYFFMXPDDGOEK-UHFFFAOYSA-N,,,CHEMBL2104611,,
[C][Branch2][Ring1][Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][=C][C][=Branch1][C][=C][Br],C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br,1,DYODAJAEQDVYFX-UHFFFAOYSA-N,68416.0,This molecule is a member of barbiturates.,CHEMBL2106093,,
[C@@H1][Branch2][Ring1][=Branch1][N][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring2][C][O][C][=O][C@@H1][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][C][N][C][Branch1][#Branch2][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=N][C],[C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C,1,KKMGCTVJCQYQPV-WBVHZDCISA-N,60672.0,"This molecule is an analog of fentanyl, a potent opioid. This drug is classified as an opioid analgesic and was developed in the early 1990s. The effects of brifentanil are very similar to those of alfentanil, with strong but short lasting analgesia and sedation, and particularly notable itching and respiratory depression.",CHEMBL2220476,CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O,
[C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][O][C][=C][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br],C2=C(C1CCNCC1)OC3=C2C=C(OC)C=C3Br,1,WZXHSWVDAYOFPE-UHFFFAOYSA-N,,,CHEMBL160347,,
[C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][Br],C1=CC(=CC=C1NCCC(N(C)C)=O)Br,1,ICBQXEWYZVQCFH-UHFFFAOYSA-N,,,CHEMBL2106118,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][Br],C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br,1,NUNIWXHYABYXKF-UHFFFAOYSA-N,2444.0,"This molecule is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.",CHEMBL1201245,,
[C][=C][Branch1][C][Br][C][=Branch2][Ring1][=Branch2][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch1][C][Branch1][O][N][C][C][N][Branch1][Ring1][C][C][C][C][=O][O][C][N],C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N,1,GIYAQDDTCWHPPL-UHFFFAOYSA-N,2446.0,This molecule is a member of benzamides.,CHEMBL399510,,
[C][=C][C][=Branch2][Branch1][Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][=O][C][C][Ring2][Ring1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][=O][Br],C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br,1,ZINCPWWBSRSXBH-UHFFFAOYSA-N,,,CHEMBL2106135,,
[C@@][Branch2][Branch1][#Branch2][C@@][Branch2][Branch1][Branch1][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][Branch1][O][Ring2][Ring1][#Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(O5)CCC)C)C(CO)=O,1,VOVIALXJUBGFJZ-KWVAZRHASA-N,5281004.0,"These molecules is a corticosteroid that undergoes high first pass elimination by the liver so that systemic levels after oral administration are minimal. These molecules has been used orally for several immune mediated gastrointestinal and liver diseases and as nasal spray or by inhalation for allergic rhinitis, asthma and chronic obstructive lung disease. Neither inhalant nor oral budesonide has been linked to serum enzyme elevations during therapy or to convincing instances of clinically apparent acute liver injury.",CHEMBL1370,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S],C1=CC=CC=C1C3(C2=CC=CC=C2)CCN(C(C)(C)C)CC3,1,QIHLUZAFSSMXHQ-UHFFFAOYSA-N,68778.0,This molecule is a diarylmethane.,CHEMBL334491,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C],C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C,1,OGNRRAFRDFGFKA-UHFFFAOYSA-N,,,CHEMBL2104614,,
[C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][C][Branch1][S][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][=Branch1],C1=NC(=NC=C1)N4CCN(CCCCN2C(CC3(CC2=O)CCCC3)=O)CC4,1,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][Branch2][Ring1][Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][=C][C][Branch1][C][C][C],C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C,1,UZVHFVZFNXBMQJ-UHFFFAOYSA-N,2481.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It is functionally related to a barbituric acid.",CHEMBL454,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][C][N][C][C][C][C][C][O][Ring1][N],C1=CC=CC2=C1OC(CNCCCC)CO2,1,ODRQYAHPAJZPQP-UHFFFAOYSA-N,,,CHEMBL2104674,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C,1,ALELTFCQZDXAMQ-UHFFFAOYSA-N,21772.0,This molecule is an organic tricyclic compound.,CHEMBL2110816,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][N][C][Branch1][Ring2][O][C][C][=O][C],C1=CC=CC=C1C(NNC(OCC)=O)C,1,MSIUIUDKTKNUET-UHFFFAOYSA-N,,,CHEMBL2105955,,
[C][Branch2][Ring1][Ring1][O][C][Branch1][=C][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][=O][C],C(OC(NC(C(Cl)(Cl)Cl)O)=O)C,1,ITMSAWKLJVGBIT-UHFFFAOYSA-N,10944.0,This molecule is a carbamate ester.,CHEMBL2104032,,
[C][Branch2][Ring1][Ring1][C][Branch1][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=O][Branch1][Ring1][C][C][Br][C],C(C(C(NC(N)=O)=O)(CC)Br)C,1,OPNPQXLQERQBBV-UHFFFAOYSA-N,6488.0,"This molecule is an odorless tasteless white crystalline powder. Saturated solution in water neutral to litmus. (NTP, 1992)",CHEMBL1697828,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][C][C][=O],C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O,1,YDSDEBIZUNNPOB-UHFFFAOYSA-N,62156.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.",CHEMBL290429,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][=C][C][=C][Ring1][Branch2],C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5,1,NWPJLRSCSQHPJV-UHFFFAOYSA-N,2580.0,This molecule is a dibenzooxazepine.,CHEMBL2110775,,
[C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCC4=CC=NC=C4,1,PMXOASNGMJAYTN-UHFFFAOYSA-N,,,CHEMBL300443,,
[H+1].[C][=C][Branch1][#C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][Branch1][Ring1][C][O][C][C][=C][C][=Branch1][Branch1][=C][Ring1][=C][Cl][Cl].[Cl-1],[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-],1,NNDDTMNURXAVLM-UHFFFAOYSA-N,,,,CN(C)C(C)(CO)Cc1ccc(Cl)c(Cl)c1.[Cl-].[H+],
[C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][Cl],C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl,1,WFNAKBGANONZEQ-UHFFFAOYSA-N,2710.0,This molecule is a diarylmethane.,CHEMBL22150,,
[Cl][C][Branch1][Ring2][C][C][C][O],ClC(CCC)O,1,LVZIWKFQFKNSMO-UHFFFAOYSA-N,,,,CCCC(O)Cl,
[C@H1][C@H1][C@@][Branch2][Ring1][=Branch1][C@][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][Branch1][C][O][C][C][Ring1][=N][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][=N][C@@H1][Ring1][P][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch2][Cl][C][=O][C],[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C,1,RACDDTQBAFEERP-PLTZVPCUSA-N,,,CHEMBL2107595,,
[C@@H1][C][=C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][Cl][C][C][N][Ring1][=C][C][C@H1][C][C@@H1][Branch2][Ring1][O][O][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][=O][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=Branch2][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring2][Branch1][C][Branch1][Ring1][O][C][=O][O][C],[C@@H]36C2=C(C1=CC(=CC=C1[NH]2)Cl)CCN3C[C@H]5C[C@@H](OC(C4=CC(=C(C(=C4)OC)OC)OC)=O)[C@@H]([C@H]([C@H]5C6)C(OC)=O)OC,1,FQUMWACBNIURCJ-RWZVGCGMSA-N,23447032.0,"cid is 23447032,compound_name is Methyl 10-chloro-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate,cid_paras is 23447032,Molecular_Weight is 613.1,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 612.2238438,Monoisotopic_Mass is 612.2238438,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 990.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2105768,,
[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][O][Cl],C1=CC(=CC=C1OCC(COC(N)=O)O)Cl,1,SKPLBLUECSEIFO-UHFFFAOYSA-N,2724.0,"This molecule is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It is functionally related to a chlorphenesin and a carbamic acid.",CHEMBL607710,,
[C][=C][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][Cl],C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl,1,KKHPNPMTPORSQE-UHFFFAOYSA-N,6475.0,This molecule is a diarylmethane. It has a role as an anticoronaviral agent.,CHEMBL2110774,,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring2][C][C][Cl][N][C][Ring1][N][=O],C1=C2C(=CC=C1)OC(CCCl)NC2=O,1,YEKMWXFHPZBZLR-UHFFFAOYSA-N,8602.0,This molecule is a benzoxazine.,CHEMBL124815,,74128.0
[C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][N][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][C][C][N][Branch1][C][C][C],C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C,1,LQXYCDLHSKICDY-UHFFFAOYSA-N,,,CHEMBL2106504,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=N][C][C][C][N][Ring1][=Branch2][Ring1][=Branch1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O],C1=CC=CC2=C1C(C3=NCCCN23)(C4=CC=CC(=C4)Cl)O,1,VKQDZNZTPGLGFD-UHFFFAOYSA-N,,,CHEMBL1192491,,
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=C][Branch1][O][N][Ring1][#Branch1][C][C][C][Ring1][O][N][C][C][=C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2],C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4,1,AEOOLRRTECSMIN-UHFFFAOYSA-N,,,CHEMBL2105933,,
[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][#C][Ring1][=Branch1],CN(C)CCC=C2c1ccccc1COc3ccccc23,1,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@@H1][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][C][Ring1][#Branch1][=O][C][C][Ring1][=C][Branch1][P][C][=C][C][=Branch1][#Branch2][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O],[C@@H](CN2CCN(C1=CC=CC=CC1=O)CC2)(C3=CC(=C(OC)C=C3)OC)O,1,SGEKLKJQLHJVDK-LJQANCHMSA-N,,,CHEMBL2110793,,359374.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][N][C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C],C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C,1,QTKQVDXGCWKEHE-SDNWHVSQSA-N,124422681.0,"cid is 124422681,compound_name is (Z)-N-(2-benzhydryloxyethyl)-N-methyl-3-phenylprop-2-en-1-amine,cid_paras is 124422681,Molecular_Weight is 357.5,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 9,Exact_Mass is 357.209264485,Monoisotopic_Mass is 357.209264485,Topological_Polar_Surface_Area is 12.5,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 385,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2104102,,
[C][=C][Branch2][Ring1][Ring2][C][=Branch1][=C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][O][C][C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][=C][C][Ring1][=Branch1][C][C][Ring1][=N][=O],C1=C(C(=CC(=C1[N+](=O)[O-])N)OCC)C(NC3CCN(CC2CCC=CC2)CC3)=O,1,ZDLBNXXKDMLZMF-UHFFFAOYSA-N,68867.0,This molecule is an aromatic ether and a C-nitro compound.,CHEMBL2104523,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][Ring2][Ring1][=Branch1][=O],C1=CC=CC=C1C4(C3CCN(C\C=C\C2=CC=CC=C2)CC3)C(NC(=O)CC4)=O,1,VCMZUKHJKLNFPH-JXMROGBWSA-N,6433620.0,This molecule is a member of piperidines.,CHEMBL2107696,,
[C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Br][\C][=C][\C][Branch1][Ring2][N][C][C][=O],C1=C(C=CC=C1Br)\C=C\C(NCC)=O,1,LDCXGZCEMNMWIL-VOTSOKGWSA-N,688145.0,This molecule is a member of cinnamamides and a secondary carboxamide.,CHEMBL93233,,
[C][=C][Branch2][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][N][C][=C][Ring1][=Branch1][\C][=C][\C][Branch1][C][N][=O][O][C][O][C][O][C],C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC,1,LRLKZVMLJBNNPE-SNAWJCMRSA-N,124304151.0,"cid is 124304151,compound_name is (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide,cid_paras is 124304151,Molecular_Weight is 237.25,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 237.10010796,Monoisotopic_Mass is 237.10010796,Topological_Polar_Surface_Area is 70.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 266,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2107098,,
[C][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][N][=C][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)N=CC4=CC=CC=C34,1,YLCFZLMWTUMGKY-UHFFFAOYSA-N,,,CHEMBL2104113,,
[C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][Branch1][O][C][Ring1][N][C][C][C][N][Branch1][C][C][C][C][#N],C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N,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][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][C][N][=O],C1=CC=CC3=C1C(C2=C(C=CC=C2)C=C3)C(N)=O,1,HXQAPLNYYFQSFU-UHFFFAOYSA-N,,,CHEMBL2104133,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][S][C],C1=C(Cl)C=CC4=C1C3C2=CC=CC=C2CCN3CC(=O)N4C,1,YAQKGZXXQNKEET-UHFFFAOYSA-N,24107.0,This molecule is a benzodiazepine.,CHEMBL1723823,,
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl,1,YXOXPPZXGQCEEG-UHFFFAOYSA-N,,,CHEMBL547048,,
[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][NH0][C][=Branch1][#Branch1][=C][N][=C][Ring1][Branch1][C][C][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Cl],C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl,1,CHCISLOJADQUNQ-UHFFFAOYSA-N,,,CHEMBL2104070,,
[C@@][Branch1][C][F][C][Branch2][Ring1][P][C][C][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Cl][Branch1][=Branch1][C][C][Ring1][S][O][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][O][Ring1][#Branch1][C],[C@@]23(F)C(C1C([C@](O)(C(C1)C)C(=O)CCl)(CC2O)C)CCC4=CC(=O)C=CC34C,1,FCSHDIVRCWTZOX-RFGBNKILSA-N,,,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,
[C@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@@H1][Ring2][Ring1][Branch1][C][C][Branch1][Branch2][O][C][Branch1][Ring1][C][C][=O][C][Branch1][Ring1][C][Cl][=O],[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(CC)=O)C(CCl)=O,1,CBGUOGMQLZIXBE-XGQKBEPLSA-N,32798.0,"This molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a clobetasol and a propionic acid.",CHEMBL1159650,,
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][O][N][C][C][N][Branch1][Ring1][C][C][C][C][=O][Cl],C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl,1,UORGKWWJEQDTGX-UHFFFAOYSA-N,,,CHEMBL2106515,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][C][N][Branch1][C][C][C],C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C,1,JFRLWWDJCFYFSU-UHFFFAOYSA-N,21382.0,This molecule is a member of acridines.,CHEMBL1615350,,
[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1],CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34,1,QUXRAOQDUJFWIA-UHFFFAOYSA-N,,,CHEMBL44955,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#C][=N][C][=C][Branch1][Ring2][S][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C,1,KAAZGXDPUNNEFN-UHFFFAOYSA-N,16351.0,This molecule is a dibenzothiazepine.,CHEMBL304902,,
[C][=C][Branch1][#C][C][=Branch1][=Branch1][=N][/O][C][C][N][/C][C][C][C][O][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][Cl],C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl,1,XXPVSQRPGBUFKM-SAPNQHFASA-N,6335903.0,This molecule is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of monochlorobenzenes. It has a role as an antidepressant.,CHEMBL4848304,,690007.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][#C][O][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1],C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4,1,ZIXNZOBDFKSQTC-UHFFFAOYSA-N,2816.0,This molecule is an oxazolobenzodiazepine and a hemiaminal ether.,CHEMBL2107254,,
[C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][S][C][=C][Branch2][Ring1][Ring2][N][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring1],C1=C(Cl)C=NC2=C1SC4=C(N2CCCN3CCN(CCO)CC3)C=CC=C4,1,VBTNUSHFBRTASB-UHFFFAOYSA-N,,,CHEMBL2104176,,
[C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=C][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O],CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O,1,YXKFATPOEMHNMJ-UHFFFAOYSA-N,,,,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
[C][Branch2][Ring1][#Branch2][C][Branch1][=C][N][Branch1][Branch2][C][Branch1][Ring2][\C][=C][\C][=O][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=O][C],C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C,1,CYZWCBZIBJLKCV-RMKNXTFCSA-N,5369258.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL2106529,,
[C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1,SLFGIOIONGJGRT-UHFFFAOYSA-N,62865.0,This molecule is a member of phenothiazines.,CHEMBL2104153,,
[C][=C][Branch1][P][C][O][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Ring1][S],C3=C(C1OC(=NC1=O)NC2CC2)C=CC=C3,1,DNRKTAYPGADPGW-UHFFFAOYSA-N,,,CHEMBL2106536,,
[C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Ring1][N],C2=C(C1C(CCC1)N)C=CC=C2,1,VNGYTYNUZHDMPP-UHFFFAOYSA-N,,,CHEMBL2110918,,
[C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][P][=N][C][=Branch1][Branch2][=N][C][C][C][C][Ring1][Ring1][C][N][Ring1][N][O][C][=C][C][=Branch1][Ring2][=C][Ring1][S][Cl][C][=C][C][=C][Ring2][Ring1][Branch2],C4=C(C2=C3C(=NC(=NCC1CC1)CN2O)C=CC(=C3)Cl)C=CC=C4,1,CDAZYPQZWWYWDX-UHFFFAOYSA-N,,,,ON1CC(=NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1,
[C][=C][C][=C][C][=Branch1][=C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][O][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][#C][C],C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C,1,VXQWMLATWQSCBE-UHFFFAOYSA-N,,,CHEMBL2106098,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][Branch1][=Branch1][C][C][C][N][C][C],C1=CC=CC3=C1N(C2=CC=CC=C2)CC3(CCCNC)C,1,YFAIJBZEDDOCAN-UHFFFAOYSA-N,31707.0,"This molecule is a selective norepinephrine reuptake inhibitor. It has no effects on the reuptake of serotonin or dopamine, and no antihistamine or anticholinergic properties. It was in trials for depression in the 1970s but never marketed.",CHEMBL2110924,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][Branch1][C][C][C],C1=CC=CC3=C1SC2=C(C=CC=C2)C=C3CN(C)C,1,BRCYAOFSVFIBPV-UHFFFAOYSA-N,,,CHEMBL2106676,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][=C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4,1,HLBRHTFSMMEHPK-UHFFFAOYSA-N,,,CHEMBL440557,,103633.0
[C@H1][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],[C@H](CCOC1=CC=CC2=CC=CC=C12)(C3=CC=CC=C3)N(C)C,1,USRHYDPUVLEVMC-FQEVSTJZSA-N,71353.0,This molecule is a member of naphthalenes.,CHEMBL2110900,,
[C@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][Branch1][O][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[H+1].[Cl-1],[C@](OC(=O)CC)([C@@H](CN(C)C)C)(CC1=CC=CC=C1)C2=CC=CC=C2.[H+].[Cl-],1,QMQBBUPJKANITL-MYXGOWFTSA-N,15424.0,"This molecule is the hydrochloride salt form of the d-isomer of synthetic diphenyl propionate derivative propoxyphene, with narcotic analgesic effect. This agent mimics the effects of the endogenous opiate dextropropoxyphene, by binding to mu receptors located throughout the central nervous system. The binding results in GTP to GDP exchanges on the mu-G-protein complex, by which effector adenylate cyclase is inactivated thereby decreasing intracellular cAMP. This, in turn, inhibits the release of various nociceptive neurotransmitters, such as substance P, gamma-aminobutyric acid (GABA), dopamine, acetylcholine, noradrenaline, vasopressin, and somatostatin. In addition, dextropropoxyphene closes N-type voltage-gated calcium channels and opens calcium-dependent inwardly rectifying potassium channels. This results in hyperpolarization, thereby reducing neuronal excitability, which further decreases the perception of pain.",CHEMBL1237104,,
[C][N][C][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN2C(Cc1ccccc1N=C2C)c3ccccc3,1,STDYWHYUOSSCBO-UHFFFAOYSA-N,,,CHEMBL117042,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][N][C][C][C][Branch1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring1][#C],C1=CC=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4,1,VNLMLHDKNUIWNM-UHFFFAOYSA-N,,,CHEMBL2104228,,
[C@@][Branch2][Branch1][Branch2][C@@][Branch2][Branch1][Ring1][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(=N5)C)C)C(COC(C)=O)=O,1,FBHSPRKOSMHSIF-GRMWVWQJSA-N,189821.0,This molecule is a corticosteroid hormone.,CHEMBL1201891,,
[C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][C][C@@H1][Branch1][=Branch1][C][N][Ring1][S][C][C][C][#N],[C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N,1,LBMFWYCMCHRLBU-ZIHDAQAOSA-N,10364519.0,"cid is 10364519,compound_name is 2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile,cid_paras is 10364519,Molecular_Weight is 265.35,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 265.157897619,Monoisotopic_Mass is 265.157897619,Topological_Polar_Surface_Area is 42.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 425,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",,CN1CC(CC#N)CC2c3cccc4[nH]cc(c34)CC21,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][#Branch2][=N][C][C][Branch1][Ring2][N][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl,1,CHIFCDOIPRCHCF-UHFFFAOYSA-N,17925.0,This molecule is a benzodiazepine.,CHEMBL268254,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=N][O][C][C][N][C],C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC,1,SEDQWOMFMIJKCU-UHFFFAOYSA-N,28876.0,This molecule is a benzenoid aromatic compound.,CHEMBL2107576,,
[C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][NH0][C][=C][N][=C][Ring1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3,1,IAWIJHCUEPVIOO-UHFFFAOYSA-N,,,CHEMBL41849,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C,1,AFBYHZACPPSJKD-UHFFFAOYSA-N,,,CHEMBL2104158,,
[O][Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][F][C][Branch1][C][F][F],O(C(C(F)(F)F)F)C(F)F,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][=C][C][=Branch2][Ring1][#C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch2][C][C][C][Ring1][#Branch1][C][C][N][Ring1][O][C][O],C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O,1,LNNWVNGFPYWNQE-UHFFFAOYSA-N,,,,CN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5,
[C@H1][C][=C][Branch1][=N][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][C@H1][C][C@][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][C][O][C][C][N][Ring1][#Branch2][C][Ring2][Ring1][#Branch2],[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5,1,UPMOVJBGNREKJV-CQOQZXRMSA-N,,,CHEMBL320656,,62356.0
[C][=C][Branch2][Ring2][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][=N],C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4,1,INUNXTSAACVKJS-UHFFFAOYSA-N,,,CHEMBL431928,,
[C@][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][Ring1][#C][C][C][C][C][Ring2][Ring1][Ring1],[C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4,1,JAQUASYNZVUNQP-PVAVHDDUSA-N,5360697.0,This molecule is a morphinane alkaloid.,CHEMBL1254766,,
[C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F,1,LIAILJLSVRAGSM-UHFFFAOYSA-N,146291.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL2104646,,
[C][C][C][C][C][C][C][C][Branch1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#C][Ring1][#Branch1][C][Ring1][S][N],CC13CCCCCC(Cc2ccc(O)cc12)C3N,1,VTMVHDZWSFQSQP-UHFFFAOYSA-N,,,,CC12CCCCCC(Cc3ccc(O)cc31)C2N,
[C][=C][C][=Branch2][Ring2][#Branch2][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][=O][C][C][N][Ring1][#C][C][C][=C][O][C][Branch1][C][C][=O],C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O,1,PRQBBJWORXAHMN-UHFFFAOYSA-N,20055473.0,"cid is 20055473,compound_name is Diacetylnalorphine,cid_paras is 20055473,Molecular_Weight is 395.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 395.17327290,Monoisotopic_Mass is 395.17327290,Topological_Polar_Surface_Area is 65.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 750,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 1,Compound_Is_Canonicalized is Yes",,C=CCN1CCC23c4c5ccc(OC(C)=O)c4OC2C(OC(C)=O)C=CC3C1C5,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][Branch1][#C][C][=C][Branch1][Branch1][N][Ring1][#Branch1][C][C][=C][C][=C][Ring1][Branch2][=O][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C(C3=C(N2C)C=CC=C3)=O)CCN(C)C,1,QPGGEKPRGVJKQB-UHFFFAOYSA-N,9419.0,This molecule is a dibenzodiazepine.,CHEMBL1442422,,
[C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][#Branch2][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][N][Ring1][#Branch2],C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3,1,CYJQCYXRNNCURD-UHFFFAOYSA-N,,,CHEMBL2106105,,
[C][=C][Branch2][Ring1][Ring1][C][SH0][Branch1][O][C][C][C][Branch1][Branch1][N][Ring1][=Branch1][C][=O][=Branch1][C][=O][=O][C][=C][C][=Branch1][Branch1][=C][Ring1][S][Cl][Cl],C2=C(C1[S](CCC(N1C)=O)(=O)=O)C=CC(=C2Cl)Cl,1,FTBWWORDOHNJDB-UHFFFAOYSA-N,,,CHEMBL2106150,,
[C][=C][C][=Branch2][Ring1][#C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][N][Branch1][C][C][C][Ring1][#C][O][C],C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC,1,ZJDCGVDEEHWEIG-UHFFFAOYSA-N,,,CHEMBL287257,,16451.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC,1,LURMIKVZJSMXQE-UHFFFAOYSA-N,65535.0,This molecule is a member of phenothiazines.,CHEMBL1620412,,315596.0
[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccc(cc1)C(OCCN2CCOCC2)c3ccccc3,1,CQDJBGPGXJWZTD-UHFFFAOYSA-N,,,CHEMBL2110843,,
[C@@][Branch2][Branch1][Branch2][C@@][Branch2][Branch1][Ring1][C@H1][Branch2][Ring2][=Branch2][C@H1][C@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][C][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C)=O,1,BOBLHFUVNSFZPJ-JOYXJVLSSA-N,71414.0,"This molecule is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a diflorasone and an acetic acid. It derives from a hydride of a pregnane.",CHEMBL1200545,,225094.0
[C@@][Branch2][Branch1][#Branch1][C@@][Branch2][Branch1][C][C@H1][Branch2][Ring2][=Branch2][C@H1][C@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][C][Ring2][Ring1][=Branch1][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][Ring2][C][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O,1,WYQPLTPSGFELIB-JTQPXKBDSA-N,443936.0,This molecule is a corticosteroid hormone and a butyrate ester.,CHEMBL1201749,,
[C@][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][Ring1][#C][C][C][C][C][Ring2][Ring1][Ring1],[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4,1,KBEZZLAAKIIPFK-NJAFHUGGSA-N,3037918.0,This molecule is a morphinane alkaloid.,CHEMBL2106325,,
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=C][/C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][=C][/C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][O][C],C3=CC1=C(C(/C2=C(O1)C=CC=C2)=C/CCN(C)C)C=C3OC,1,CVEKPEDQESUNSP-OVCLIPMQSA-N,10379764.0,"cid is 10379764,compound_name is Dimeprozinum,cid_paras is 10379764,Molecular_Weight is 295.4,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 295.157228913,Monoisotopic_Mass is 295.157228913,Topological_Polar_Surface_Area is 21.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 393,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 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1O2,
[C@][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring1][P][C@H1][C@][Branch2][Ring1][Ring2][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch2][C][Branch1][C][C][C][C@@H1][Ring1][S][O][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][#Branch2][Ring1][#Branch1][C][F],[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,1,FXBVINCSIJOIGL-ODTHGOCZSA-N,10453006.0,"cid is 10453006,compound_name is (9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,cid_paras is 10453006,Molecular_Weight is 390.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 390.22063763,Monoisotopic_Mass is 390.22063763,Topological_Polar_Surface_Area is 74.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 802,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,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",CHEMBL2106346,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C,1,RYQOGSFEJBUZBX-UHFFFAOYSA-N,94280.0,This molecule is a member of acridines.,CHEMBL1328913,,
[C][=C][Branch2][Ring1][#Branch2][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][=N][C][Branch1][=Branch2][C][N][C][C][Branch1][C][C][=C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O],C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O,1,QJPROCZAUFTKEV-UHFFFAOYSA-N,,,CHEMBL2106239,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][Branch1][#Branch2][N][Ring1][Branch1][C][C][Branch1][C][N][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3,1,MVZYGLQQNPFARE-UHFFFAOYSA-N,,,CHEMBL2106519,,
[H+1].[C][=C][\C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][O][=C][C][=C][Ring1][#C][=C][\C][C][N][Branch1][C][C][C].[Cl-1],[H+].C3=C2\C(C1=CC=CC=C1SCC2=CC=C3)=C\CCN(C)C.[Cl-],1,XUPZAARQDNSRJB-CULRIWENSA-N,5282425.0,This molecule is a hydrochloride. It has a role as an antidepressant. It contains a dothiepin.,CHEMBL2361409,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][S][=N][C][Branch1][C][O][C][Branch1][#Branch1][N][Ring1][Branch2][C][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F,1,VOJLELRQLPENHL-UHFFFAOYSA-N,38668.0,This molecule is a benzodiazepine.,CHEMBL64677,,
[C][=C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][C][N][Ring1][O][=O][C][=C][C][=C][Ring2][Ring1][C],C3=C(C2(C1=CC=CC=C1)C(NCN2)=O)C=CC=C3,1,FEJIIZAOQRTGPC-UHFFFAOYSA-N,,,CHEMBL92974,,
[C@H1][C@H1][C@@][Branch1][C][F][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Branch2][Ring1][Ring2][C@][Branch1][C][O][Branch1][=Branch2][C@H1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C],[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C,1,IKGBPSZWCRRUQS-DTAAKRQUSA-N,,,CHEMBL3989430,,
[C@H1][C][Branch2][Ring1][=Branch2][C@@][Branch1][S][O][C][Branch1][Branch2][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C][O][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C][Ring2][Ring1][Ring2][C][C][C][C][Ring1][#Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C],[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5C4(CCC(=O)C5)C)C,1,GZBONOYGBJSTHF-SGWZXRSCSA-N,,,,CC1(C)OC2CC3C4CCC5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,
[C][=C][Branch2][Ring1][N][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#C][C][Branch1][O][C][N][Branch1][Ring2][C][C][O][C][C][O][=O][C][C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Cl][=O],C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O,1,BYWMOMBWRFUAMC-UHFFFAOYSA-N,,,CHEMBL2104587,,
[C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][=C][NH0][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][Cl],C1=CC=CC(=C1N3CCN(CCC2=C[N](C)N=C2)CC3)Cl,1,WBFVWQJVMMIQFI-UHFFFAOYSA-N,,,CHEMBL2104269,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=C][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(CC3=C(C2=C)C=CC=C3)CCCN(C)C,1,VXCSCOXOGWUYKK-UHFFFAOYSA-N,,,CHEMBL2106212,,
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=O][Cl],C1=CC(=CC=C1C(NCCCN2CCOCC2)=O)Cl,1,YYFGRAGNYHYWEZ-UHFFFAOYSA-N,,,CHEMBL2104298,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][P][C][C][Branch1][#Branch2][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][O][C],C1=C(O)C=CC3=C1C2(CC(CN(CC2)C)C3)C,1,ZOWQTJXNFTWSCS-UHFFFAOYSA-N,,,,CN1CCC2(C)CC(Cc3ccc(O)cc32)C1,
[C][=C][Branch2][Ring1][S][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][N][Branch1][#C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][O][C][C][O][C][=O][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1],C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2,1,DACOQFZGGLCXMA-UHFFFAOYSA-N,33925.0,This molecule is a member of barbiturates.,CHEMBL327407,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][N][Branch1][Ring1][C][C][C][Branch1][Ring2][N][Ring1][#Branch1][=O][=O],C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O,1,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][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][Ring1][=N][C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C][Branch1][Ring2][O][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F,1,CUCHJCMWNFEYOM-UHFFFAOYSA-N,3299.0,This molecule is an organic molecular entity.,CHEMBL1213460,,
[C][=C][Branch2][Ring1][S][S][C][=C][Ring1][Branch1][C][=Branch1][#C][=N][C][C][=N][N][=C][Branch1][=Branch1][NH0][Ring1][#Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C],C1=C(SC2=C1C(=NCC3=NN=C([N]23)C)C4=CC=CC=C4Cl)CC,1,VMZUTJCNQWMAGF-UHFFFAOYSA-N,3307.0,"This molecule is an organic molecular entity., This molecule is a thienodiazepine which is chemically related to benzodiazepine (BDZ) drug class; it differs from BDZs in having a benzene ring replaced with a thiophene ring. It is an agonist at GABA-A receptors and possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Initially introduced in 1983 in Japan as treatment for neurological conditions such as anxiety and sleep disorders, etizolam is marketed in Japan, Italy and India. It is not approved for use by FDA in the US; however it remains unscheduled in several states and is legal for research purposes., This molecule belongs to a new class of diazepines, thienotriazolodiazepines. This new class is easily oxidized, rapidly metabolized, and has a lower risk of accumulation, even after prolonged treatment. Etizolam has an anxiolytic action about 6 times greater than that of diazepam. Etizolam produces, especially at higher dosages, a reduction in time taken to fall asleep, an increase in total sleep time and a reduction in the number of awakenings. During tests there were not substantial changes in deep sleep. There is a reduction of REM sleep. In EEG tests of healthy volunteers Etizolam showed some characteristics of tricyclic antidepressants. Etizolam (marketed under the brand name Etilaam, Etizola, Sedekopan, Pasaden or Depas) is a thienodiazepine drug which is a benzodiazepine analog. The etizolam molecule differs from a benzodiazepine in that the benzene ring has been replaced by a thiophene ring. It possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties.",CHEMBL1289779,,
[C][=N][C][=C][Branch1][O][C][C][Branch1][Ring1][N][C][C][C][Ring1][Branch2][S][Ring1][O],C2=NC1=C(CC(NC)CC1)S2,1,YDSVAKPJAOSZJA-UHFFFAOYSA-N,15389007.0,"cid is 15389007,compound_name is (6R)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine,cid_paras is 15389007,Molecular_Weight is 168.26,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 168.07211956,Monoisotopic_Mass is 168.07211956,Topological_Polar_Surface_Area is 53.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 140,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL2106160,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C][Branch1][Ring1][C][C][N],C1=CC=CC2=C1C(=C[NH]2)CC(CC)N,1,ZXUMUPVQYAFTLF-UHFFFAOYSA-N,8367.0,This molecule is a member of indoles.,CHEMBL1619758,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring2][C][C][Cl][=O],C1=CC=CC=C1CCNC(CCCl)=O,1,BITWVVLBVUMFHU-UHFFFAOYSA-N,,,CHEMBL2106620,,
[O][=C][\C][=Branch1][Branch2][=C][\O][C][=N][N][Ring1][Branch1][C][=C][C][=C][Ring1][O],O=C2\C(=C1\OC=NN1)C=CC=C2,1,HKVNQGYCUGIYTA-SOFGYWHQSA-N,,,,O=C1C=CC=CC1=C1NN=CO1,
[C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=N][NH0][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3,1,NELSQLPTEWCHQW-UHFFFAOYSA-N,,,CHEMBL2110688,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][S][=N][C][C][N][Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NCCN2CC(F)(F)F)C3=CC=CC=C3F,1,CIZCSUNUBQXVFP-UHFFFAOYSA-N,,,CHEMBL2107281,,
[C][=C][C][=C][C][=Branch2][Ring2][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][O][C],C1=CC=CC(=C1N3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)OC,1,IRYFCWPNDIUQOW-UHFFFAOYSA-N,15139.0,This molecule is an aromatic ketone.,CHEMBL58792,,
[C][N][Branch1][C][C][C][C][C][C][NH1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring1][#C],CN(C)C3CCc2[nH]c1c(F)cc(F)cc1c2C3,1,FXNCRITWFOVSEP-UHFFFAOYSA-N,,,CHEMBL1882682,,
[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][#C][C][C][Ring2][Ring1][Ring1][F],C1=CC(=CC=C1N3CCN(CC(O)COC2(CCCCC2)C#C)CC3)F,1,UOQIGMZTLWHOOA-UHFFFAOYSA-N,,,CHEMBL2106779,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][O][=N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F,1,ROYOYTLGDLIGBX-UHFFFAOYSA-N,3369.0,"This molecule is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It is functionally related to a monofluorobenzene and a diazepam., This molecule is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a scheduled drug in the U.S., but is approved for use in Japan., This molecule is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a scheduled drug in the U.S., but is approved for use in Japan.",CHEMBL13291,,
[C@H1][C@@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C][C@][Branch2][Ring1][Branch1][C@H1][Ring1][P][C][C@@H1][Branch1][C][C][C@@][Ring1][=Branch1][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@]4(C(CO)=O)O)C)O)F,1,WXURHACBFYSXBI-GQKYHHCASA-N,16490.0,"This molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1201392,,
[C@][Branch1][C][F][C@H1][Branch2][Branch1][#C][C][C][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][#Branch1][C][Ring1][#Branch1][C][C@@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][S][Ring1][#Branch1][C][F][C][C@H1][Branch2][Ring1][=Branch2][C@][Ring1][P][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][O],[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O,1,JWRMHDSINXPDHB-UZNGINFASA-N,,,CHEMBL2359842,,
[C@][Branch2][Branch1][#C][C][Branch2][Ring2][Ring2][C@H1][C@H1][Branch1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][#C][C][C][C@H1][O][C][Branch1][=C][O][C@@][Ring2][Ring1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][Branch1][C][C][C][C].[C@][Branch2][Branch1][#C][C][Branch2][Ring2][Ring2][C@H1][C@H1][Branch1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][#C][C][C][C@H1][O][C][Branch1][=C][O][C@@][Ring2][Ring1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][Branch1][C][C][C][C].[O],[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O,1,MIXMJCQRHVAJIO-RRPCVRMZSA-N,11954221.0,"cid is 11954221,compound_name is Aerobid,cid_paras is 11954221,Molecular_Weight is 887.0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 4,Exact_Mass is 886.43149842,Monoisotopic_Mass is 886.43149842,Topological_Polar_Surface_Area is 187,""Unit"":""Ų"",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 910,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 18,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1.CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1.O,
[C@][Branch2][Branch1][Ring1][O][C][Branch2][Ring2][#Branch2][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Branch2][Branch2][Ring1][=N][C][C][Branch1][C][O][C@H1][C][Ring1][#Branch1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@H]4C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)COC(=O)C,1,WEGNFRKBIKYVLC-JMOPTFDASA-N,,,,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C,
[C@H1][Branch2][Branch1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][=Branch2][C@@][Branch2][Ring2][Ring2][C@@H1][Branch1][Ring2][C][Ring1][O][C@@H1][C][C@@H1][Branch1][C][O][C@][Branch1][N][C@@][Ring1][=Branch1][Branch1][C][C][C][C@@H1][Ring1][N][O][Branch1][C][O][C][=Branch1][C][=O][C][O][F][C][F],[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F,1,UUOUOERPONYGOS-CLCRDYEYSA-N,91488.0,This molecule is a fluorinated steroid.,CHEMBL1201390,,
[C@@][Branch2][=Branch1][Ring1][C@@][Branch2][Branch1][=C][C@H1][Branch2][Ring2][=Branch2][C@H1][C@][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][Branch1][C][F][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][C@H1][Ring2][Ring1][=Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,1,FEBLZLNTKCEFIT-VSXGLTOVSA-N,6215.0,"This molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.",CHEMBL989,,
[C@H1][C@H1][C@@][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][=Branch1][O][C][C][C][C][=O][=O][C@@H1][Branch1][Ring2][C][Ring1][=C][C][Branch2][Ring2][Ring2][C][C@@H1][Branch2][Ring1][=C][C@@H1][Ring2][Ring1][Ring1][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][N][F][C][O][C],[C@H]24[C@H]1[C@@]([C@@H](C(C(OCCCC)=O)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1,XWTIDFOGTCVGQB-FHIVUSPVSA-N,15942715.0,This molecule is a corticosteroid hormone.,CHEMBL2105087,,
[C@H1][C@H1][C@@][Branch1][P][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][C@@H1][Branch1][Ring2][C][Ring1][=Branch2][C][Branch2][Ring2][Ring1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Ring1][=C][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch1][F][C][O][C],[C@H]24[C@H]1[C@@]([C@@H](C(CO)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1,GAKMQHDJQHZUTJ-ULHLPKEOSA-N,9053.0,This molecule is a 21-hydroxy steroid.,CHEMBL251634,,
[C@][Branch2][Branch1][Ring2][C@H1][Branch2][Ring1][N][C@H1][C@][Branch1][S][C@][Branch1][=Branch1][C][Branch1][C][C][=O][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring1][=C][O][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring2][Ring1][=Branch2][Ring1][#Branch1][C][F],[C@]23([C@H]([C@H]1[C@]([C@](C(C)=O)(O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,1,FAOZLTXFLGPHNG-KNAQIMQKSA-N,9878.0,"This molecule is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a Delta(1)-progesterone.",CHEMBL1200600,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=CC=CC3=C1C(=NC2=C(C=CC(=C2)F)C3)N4CCN(C)CC4,1,OBWGMKKHCLHVIE-UHFFFAOYSA-N,49381.0,This molecule is a benzazepine.,CHEMBL63756,,35491.0
[C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][S][C][C@][Branch2][Ring1][#Branch2][C@H1][Ring1][S][C][C][C@@][Ring1][Branch1][Branch1][#C][C][Branch1][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=O][O][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C([C@@H](OC(C)=O)C)=O)O)C)O)F,1,HHPZZKDXAFJLOH-QZIXMDIESA-N,66257.0,This molecule is a 20-oxo steroid.,CHEMBL2107401,,
[C@][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][Branch1][Branch1][C][=C][Ring1][=Branch1][=O][C][C][Ring1][O][C][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][S][O][F][C][C][Branch1][=C][C@@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][=C][C],[C@]34([C@H]([C@H]2[C@@]([C@@]1(C(=CC(C=C1)=O)CC2)C)(C(C3)O)F)CC([C@@]4(C(=O)CO)O)=C)C,1,YVHXHNGGPURVOS-HAFRAUPKSA-N,,,,C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,
[C@H1][C@H1][C@@][Branch1][P][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][O][C][C][Ring1][#Branch2][Branch2][Ring2][Ring1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Ring1][=C][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch1][F][C][O][C],[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1,MYYIMZRZXIQBGI-HVIRSNARSA-N,5876.0,This molecule is a fluorinated steroid.,CHEMBL1200774,,
[C@@][Branch1][#Branch2][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Branch1][Ring2][C][Branch2][Ring2][#C][C][Branch2][Ring2][=Branch1][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][C][Ring1][N][C][C][Branch1][C][O][C][Ring2][Ring1][C][C][C][Ring2][Ring1][N][C][C][=Branch1][C][=O][C][O],[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)C=C1)C(F)C2)C)C(O)C3)CC4)C)C(=O)CO,1,JXWVQHSDWAODPY-ZHKXNFPGSA-N,11705312.0,"cid is 11705312,compound_name is Fluprednisolone valerate,cid_paras is 11705312,Molecular_Weight is 462.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 462.24176699,Monoisotopic_Mass is 462.24176699,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 911,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",,CCCCC(=O)OC1(C(=O)CO)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][S][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S],C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3,1,CHPITGJOZSVPGL-UHFFFAOYSA-N,,,,CNCCSC1=Cc2cc(F)ccc2Oc2ccccc21,
[C@@][Branch2][Branch1][#C][C@@][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring2][Branch1][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][Ring1][O][F][C][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,1,POPFMWWJOGLOIF-XWCQMRHXSA-N,15209.0,This molecule is a 21-hydroxy steroid.,CHEMBL1201012,,
[C][=C][C][=Branch2][Ring2][#C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch1][F],C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F,1,RIOZXKPJYKSKJV-UHFFFAOYSA-N,166535.0,This molecule is an aromatic ketone.,CHEMBL2104750,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][S][=N][C][C][Branch1][#Branch2][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F,1,OFVXPDXXVSGEPX-UHFFFAOYSA-N,3400.0,This molecule is an organic molecular entity.,CHEMBL2106743,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C],C1=CC=CC=C1CC(N(CC2=CC=CO2)C)C,1,DLGIIZAHQPTVCJ-UHFFFAOYSA-N,26762.0,This molecule is a member of amphetamines.,CHEMBL2107558,,
[C@][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][P][=C][Ring1][=Branch1][O][C@H1][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][=C][Ring1][=C][O][C][C][N][Branch1][=Branch1][C][C][Ring2][Ring1][Ring2][C],[C@]234C1=C(C=CC(=C1O[C@H]2C[C@@H](O)C=C3)OC)CN(CC4)C,1,ASUTZQLVASHGKV-JDFRZJQESA-N,9651.0,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 not been implicated as a cause of clinically apparent liver injury.,CHEMBL659,,
[C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][C],C2=C(C(C1CCCCC1)CCN(C)C)C=CC=C2,1,AJDSHXKJJDQZCJ-UHFFFAOYSA-N,,,CHEMBL2106747,,
[N][C][=Branch1][C][=N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=N)NCCCOc1ccccc1,1,UEIBTMGAIXZRBV-UHFFFAOYSA-N,,,CHEMBL2110935,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch2][Ring1][Ring1][=N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(=O)N2CC(F)(F)F)C3=CC=CC=C3,1,WYCLKVQLVUQKNZ-UHFFFAOYSA-N,31640.0,This molecule is an organic molecular entity.,CHEMBL970,,
[C@H1][C@@][Branch2][Ring1][N][C@@][Branch2][Ring1][#Branch1][C][=Branch1][=N][=C][C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][=O][C@H1][Branch1][Ring2][C][Ring1][N][F][C][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@][Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][C][C@H1][Branch1][=N][C@@][Ring1][Branch1][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][O][C][C][O][F],[C@H]23[C@@]([C@@]1(C(=CC(C(=C1)Cl)=O)[C@H](C2)F)C)([C@H](C[C@]4(C3C[C@H]([C@@]4(C(CO)=O)O)C)C)O)F,1,GGXMRPUKBWXVHE-GLJAMHGDSA-N,,,,CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,
[C][Branch2][Ring1][O][C][Branch1][#Branch2][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O][=O][C],C(C2(C1=CCCCCC1)C(NC(=O)NC2=O)=O)C,1,PAZQYDJGLKSCSI-UHFFFAOYSA-N,10518.0,This molecule is a member of barbiturates.,CHEMBL468837,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)OC4CCN(C)CC4,1,MNIZCABHARMLFF-UHFFFAOYSA-N,,,CHEMBL522580,,184818.0
[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][C][N][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=CC(=CC=C1C(N2CCN(C)CCC2)C3=CC=CC=C3)Cl,1,WEUCDJCFJHYFRL-UHFFFAOYSA-N,3627.0,This molecule is a diarylmethane.,CHEMBL1515447,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch2],C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4,1,LOHNHQLZFYCAEQ-UHFFFAOYSA-N,19687.0,"This molecule is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.",CHEMBL2105000,,
[C@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C@@][Ring2][Ring1][Ring2][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C,1,ALEXXDVDDISNDU-JZYPGELDSA-N,5744.0,This molecule is a tertiary alpha-hydroxy ketone and a cortisol ester.,CHEMBL1091,,
[C@@][Branch2][Ring2][#C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][Ring2][Ring1][Ring2][C][Branch1][=N][C][Branch1][=Branch2][C][O][C][Branch1][Ring1][C][C][=O][=O][O][C][Branch1][Ring2][C][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(CCC)=O,1,FOGXJPFPZOHSQS-AYVLZSQQSA-N,636398.0,This molecule is a corticosteroid hormone and a butyrate ester.,CHEMBL1200953,,
[C@][Branch2][Ring2][#C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][Ring2][Ring1][Ring2][C][Branch1][=Branch2][O][C][Branch1][Ring2][C][C][C][=O][C][Branch1][Ring1][C][O][=O],[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(OC(CCC)=O)C(CO)=O,1,BMCQMVFGOVHVNG-TUFAYURCSA-N,26133.0,"This molecule is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.",CHEMBL1683,,
[C@@][C][=C][C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Ring1][=Branch1][C][C][C][Branch1][S][C@@H1][Ring1][#Branch2][O][C][Ring1][O][=C][Branch1][Branch1][C][=C][Ring1][=N][O][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Branch1],[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5,1,WVLOADHCBXTIJK-YNHQPCIGSA-N,5284570.0,"This molecule is a morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a morphinane alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a morphinan.",CHEMBL398707,,
[C][=C][Branch2][Ring1][Branch1][C][Branch1][Branch2][C][Branch1][Ring2][O][C][C][=O][C][C][N][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][Ring2][Ring1][C][O],C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O,1,WTJBNMUWRKPFRS-UHFFFAOYSA-N,61120.0,This molecule is a member of piperidines.,CHEMBL1182665,,
[C@@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][=C][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][Cl][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][C][C][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C][Branch1][Ring2][C][C][C][=O],[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@H]4C)C)(C(COC(C)=O)=O)OC(CCC)=O,1,OVTRPNSKIPQZEC-NJLPOHDGSA-N,,,CHEMBL2106296,,
[C][=C][Branch2][Ring1][Ring1][C][Branch1][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][Ring1][#Branch1][=O][C][C][C][=C][C][=C][Ring1][S],C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2,1,ANPJDCDLXKNSPS-UHFFFAOYSA-N,,,CHEMBL2106301,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][Branch1][C][C][C][C][C][N][C][C][Ring1][=Branch1],C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3,1,SADQVAVFGNTEOD-UHFFFAOYSA-N,44668.0,This molecule is a member of indoles.,CHEMBL276520,,
[C][N][Branch1][C][C][C][C][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23,1,OKCODFSHDQKCQN-UHFFFAOYSA-N,,,CHEMBL2110677,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch2][NH0][Ring1][O][C][C][C][N][Branch1][C][C][C],C1=CC=CC3=C1C2=C(CCCCCC2)[N]3CCCN(C)C,1,PLIGPBGDXASWPX-UHFFFAOYSA-N,21722.0,This molecule is a member of indoles.,CHEMBL126224,,
[C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][N][C][Branch1][C][C][C][=O],C1=CN=CC=C1C(NNC(C)C)=O,1,NYMGNSNKLVNMIA-UHFFFAOYSA-N,3748.0,This molecule is a carbohydrazide and a member of pyridines.,CHEMBL92401,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Branch1][Ring1][C][C][=O],C1=CC=CC=C1C(C2=CC=CC=C2)(C(CN(C)C)C)C(CC)=O,1,IFKPLJWIEQBPGG-UHFFFAOYSA-N,10072.0,This molecule is a diarylmethane.,CHEMBL2107418,,
[C@@][Branch1][C][O][Branch2][Ring2][S][C][Branch2][Ring2][O][C][Branch2][Ring1][P][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][O][C][C][Branch1][C][O][C][Ring1][P][C][C][Ring2][Ring1][Branch1][=C][C][C][=Branch1][C][=O][C][O],[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO,1,MAAGHJOYEMWLNT-ODZMLSBPSA-N,20055344.0,"cid is 20055344,compound_name is Isoprednidene,cid_paras is 20055344,Molecular_Weight is 372.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 372.19367399,Monoisotopic_Mass is 372.19367399,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 795,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,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",,C=C1CC2C3C=CC4=CC(=O)CCC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C,1,CDOZDBSBBXSXLB-UHFFFAOYSA-N,3290.0,"This molecule is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.",CHEMBL1206,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=C][Branch1][=Branch1][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Ring1][=Branch2][C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C,1,PXHIRIWYXDUSMR-UHFFFAOYSA-N,,,CHEMBL2110856,,
[C@][C@H1][Branch2][Ring1][#C][C@H1][Branch1][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][=C][Ring1][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][Branch1][C][Ring2][Ring1][=Branch1][=O],[C@]235[C@H]([C@H](N(CC1CC1)CC2)CC4=C3C(=CC=C4)O)CCC(C5)=O,1,ORMBBVGVPWUEMQ-QKLQHJQFSA-N,6916423.0,"cid is 6916423,compound_name is (1R,9S,10R)-17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one,cid_paras is 6916423,Molecular_Weight is 311.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 311.188529040,Monoisotopic_Mass is 311.188529040,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 502,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",CHEMBL2104366,,
[C@H1][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],[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N,1,WTDRDQBEARUVNC-LURJTMIESA-N,6047.0,"This molecule is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a This molecule(1-). It is an enantiomer of a D-dopa. It is a tautomer of a This molecule zwitterion.",CHEMBL1009,,
[C@H1][Branch2][Ring1][N][C][N][C][=C][Branch1][N][S][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C,1,VRQVVMDWGGWHTJ-CQSZACIVSA-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.",CHEMBL1764,,
[C][Branch2][Ring1][=N][C][=C][Branch2][Ring1][C][C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Ring1][#C][C][C@H1][Branch1][Ring2][C][N][C][O],C13(C4=C(C(C2=C1C=CC=C2)CC3)C=CC=C4)C[C@H](CNC)O,1,FDXQKWSTUZCCTM-ZUIJCZDSSA-N,38207.0,"This molecule is a norepinephrine reuptake inhibitor of the tetracyclic antidepressant family that is related to maprotiline. This drug was never marketed. This molecule is a racemic mixture of the isomers levoprotiline and dextroprotiline. Levoprotiline is the R or levo isomer of oxaprotiline (CGP-12,103-A). Dextroprotiline is the S or dextro isomer of oxaprotiline (CGP-12,104-A). Both enantiomers have antidepressant effects but levoprotiline also is an antihistamine and dextroprotiline has many other pharmacological actions.",CHEMBL584059,,
[C@H1][Branch2][Branch1][Branch1][C][N][Branch2][Ring2][O][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=O][C][C][Ring2][Ring1][=N][O][C][C],[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC,1,CBSWRAUYCIIUEI-FQEVSTJZSA-N,14770132.0,"cid is 14770132,compound_name is 10-Chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-6,7-dihydro-4H-pyrido[2,1-a]isoquinolin-4-one,cid_paras is 14770132,Molecular_Weight is 448.9,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 448.1553704,Monoisotopic_Mass is 448.1553704,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 816,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",CHEMBL2105118,,
[C][=C][Branch1][O][C][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][C][=C][C][=C][Ring1][=Branch1],C2=C(COC1CCNCC1)C=CC3=C2C=CC=C3,1,MJJDYOLPMGIWND-UHFFFAOYSA-N,65650.0,"This molecule is under investigation in clinical trial NCT03397771 (DBPC Trial to Evaluate the Safety, Tolerability and Efficacy of Oral This molecule in Subjects With Urinary Incontinence).",CHEMBL471036,,
[C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][C][C][Ring1][#C][C][O][C][=C][C][=C][Ring2][Ring1][=Branch2],C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3,1,MXYUKLILVYORSK-UHFFFAOYSA-N,3945.0,"This molecule is a natural product found in Lobelia urens, Lobelia inflata, and other organisms with data available.",CHEMBL15476,,
[C][=C][C][=Branch1][P][=N][N][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],C1=CC(=NN=C1C2=C(Cl)C=CC=C2)N3CCC(O)CC3,1,USEZRIFSJXAMJD-UHFFFAOYSA-N,,,CHEMBL122135,,
[C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch1][Cl],C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl,1,NCPBMOFVRBEVJY-QPJJXVBHSA-N,,,CHEMBL2106757,,
[C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][S][=C][Ring1][=Branch1][\C][=Branch1][=Branch2][=C][\NH0][C][=N][C][=N][Ring1][Branch1][Cl][Cl][Cl],C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl,1,XGLHZTBDUXXHOM-WMZJFQQLSA-N,3034012.0,This molecule is a dichlorobenzene.,CHEMBL1397886,,260490.0
[C@@H1][Branch2][Ring1][O][C@H1][C@@H1][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][Ring2][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4,1,ZHKXDUQRKZQCQV-KFKAGJAMSA-N,,,CHEMBL3989905,CN1CC2Cc3ccc(Cl)cc3C(c3ccccc3)C2C1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][N][Branch1][Branch1][C][C][Ring1][=C][C],C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)O3)CCN(CC4)C,1,RLYFYCIACXEKPZ-UHFFFAOYSA-N,,,CHEMBL2104755,,
[C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1].[C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],C3=C(CN2CCN(C1=C(OC(C)C)C=CC=C1)CC2)C=CC=C3C(=O)N4CCCCC4.C(C(=O)O)CC(=O)O,1,WAHFGTZTVZRLEY-UHFFFAOYSA-N,,,CHEMBL2106947,,
[C][=C][Branch2][Ring1][Ring2][O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][Ring1],C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2,1,QNMGHBMGNRQPNL-UHFFFAOYSA-N,36109.0,This molecule is an aromatic ether.,CHEMBL85231,,
[C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl],C1=CC(=CC(=C1OC)OC)CCN2CCN(CC2)C3=CC(=CC=C3)Cl,1,RSXQCTKWWMNAOI-UHFFFAOYSA-N,,,,COc1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1OC,
[C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][O][=N][C][C][Branch1][Branch1][N][Ring1][#Branch1][C][=O][C][=C][C][C][C][C][Ring1][=Branch1],C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3,1,CMFUDRPCXZQTOM-UHFFFAOYSA-N,,,CHEMBL2106900,,
[C][=C][Branch2][Ring1][Branch1][C][Branch1][S][C][Branch1][N][N][Branch1][C][C][C][Branch1][Ring2][N][Ring1][=Branch1][=O][=O][C][C][C][=C][C][=C][Ring1][S],C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2,1,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][Branch2][Ring1][Branch2][C][Branch2][Ring1][C][C][Branch1][=C][N][Branch1][#Branch2][C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][=O][C][=O][C][C][C][=C][C][=C][Ring2][Ring1][C],C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2,1,ALARQZQTBTVLJV-UHFFFAOYSA-N,8271.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.",CHEMBL45029,,
[C][=C][Branch2][Ring1][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][=N][NH1][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][C][Ring1][=C][Cl],C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl,1,DOTIMEKVTCOGED-UHFFFAOYSA-N,71897.0,This molecule is a member of piperazines.,CHEMBL2106537,,
[C@H1][C@@][Branch2][Ring1][Ring2][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][O][C@H1][Branch1][Ring2][C][Ring1][#Branch2][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C@H1][C@H1][Ring1][S][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][C],[C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1,PIDANAQULIKBQS-RNUIGHNZSA-N,5284587.0,This molecule is a 21-hydroxy steroid.,CHEMBL1201148,,
[C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][=N][=N][C][C][Branch1][Branch1][N][Ring1][#Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C1=C(Br)C=CC2=C1C(=NCC(N2C)COC)C3=CC=CC=C3Cl,1,WABYCCJHARSRBH-UHFFFAOYSA-N,71272.0,This molecule is a benzodiazepine.,CHEMBL1290783,,
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C],C1=CC=CC(=C1)C(=O)C(C)N(C)C,1,KBHMHROOFHVLBA-UHFFFAOYSA-N,71872.0,This molecule is an aromatic ketone.,CHEMBL2105245,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=C][Branch1][Branch1][N][Ring1][#Branch1][C][C][=C][C][=C][Ring1][Branch2][N][C],C1=CC=CC2=C1C(CC3=C(N2C)C=CC=C3)NC,1,YXVZOBVWVRFPTE-UHFFFAOYSA-N,65700.0,This molecule is a dibenzooxazepine.,CHEMBL2106919,,
[C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][C][C][N][C][Branch1][Ring2][O][Ring1][Branch1][=O][C][C],C1=C(C=C(C=C1OCC2CNC(O2)=O)C)C,1,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][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=N][C][Ring1][=Branch1][Branch1][#Branch1][C][C][N][Ring1][=Branch1][C][C][C][O],C1=CC(=CC2=C1CC3C(C2(CCN3C)C)C)O,1,YGSVZRIZCHZUHB-UHFFFAOYSA-N,,,CHEMBL33376,,15475.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][C],C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC,1,NEGMMKYAVYNLCG-UHFFFAOYSA-N,21908.0,"This molecule is a natural product found in Saposhnikovia divaricata, Prangos uloptera, and other organisms with data available.",CHEMBL94127,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch1][C][Branch1][Ring1][C][C][=O][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C],C1=CC=CC=C1C(C2=CC=CC=C2)(C(CC)=O)CC(N(C)C)C,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,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][C][Branch1][N][N][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][C][C][C][=O],C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O,1,VEZXEOWXHFHYHC-CMDGGOBGSA-N,6083100.0,"cid is 6083100,compound_name is Methastyridon,cid_paras is 6083100,Molecular_Weight is 217.26,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 217.110278721,Monoisotopic_Mass is 217.110278721,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 290,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106979,,
[C][=C][Branch1][Ring1][S][C][C][=C][C][=C][Ring1][Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1,AQMNNXSLDLIGII-UHFFFAOYSA-N,,,CHEMBL2110981,,
[C][=C][Branch2][Ring1][Ring2][C][Branch1][S][C][Branch1][N][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][=O][=O][C][C][=C][C][=C][Ring1][#C],C2=C(C1(C(N(C)C(C1)=O)=O)C)C=CC=C2,1,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@H1][C@H1][C@@][Branch1][P][C@][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][Branch1][C][O][C][C][Ring1][#Branch2][Branch2][Ring2][Ring1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Ring1][=C][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch1][C][C][O][C],[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,1,VHRSUDSXCMQTMA-PJHHCJLFSA-N,6741.0,"This molecule is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.",CHEMBL650,,
[C@H1][C@H1][C@@][Branch2][Ring1][=Branch1][C@][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][Branch1][C][O][C][C][Ring1][=N][Branch2][Ring2][Ring1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Ring1][P][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][#Branch2][C][C][O][C],[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,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@H1][C@H1][C@@][Branch2][Ring1][=N][C@][Branch2][Ring1][C][C][Branch1][=C][C][O][C][Branch1][Branch2][C][C][C][Branch1][C][O][=O][=O][=O][Branch1][C][O][C][C][Ring1][P][Branch2][Ring2][Ring2][C][C@@H1][Branch2][Ring1][=C][C@@H1][Ring2][Ring1][Branch1][C@@][Branch2][Ring1][Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch1][C][Ring2][Ring1][=C][C][C][O][C],[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,1,IMBXEJJVJRTNOW-XYMSELFBSA-N,16923.0,This molecule is a corticosteroid hormone and a hemisuccinate.,CHEMBL1201265,,
[C][=C][Branch1][Ring1][S][C][C][=C][C][=C][Ring1][Branch2][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],C1=C(SC)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4,1,RLJFTICUTYVZDG-UHFFFAOYSA-N,4106.0,"This molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist, a serotonergic antagonist and a geroprotector. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).",CHEMBL93240,,54894.0
[C][=N][C][=C][Branch1][S][NH0][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C],C1=NC=C([N]1C(C2=CC=CC=C2)C)C(=O)OC,1,FHFZEKYDSVTYLL-UHFFFAOYSA-N,21474.0,This molecule is a member of imidazoles.,CHEMBL494039,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=C][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][C][C][C][N][C],C1=CC=CC2=C1N(CC3=C(C2)C=CC=C3)CCCNC,1,UVWYAZFZHPZJOT-UHFFFAOYSA-N,,,CHEMBL2105220,,
[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][NH0][C][=Branch1][#Branch1][=C][N][=C][Ring1][Branch1][C][C][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][Cl],C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl,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][=C][C][=Branch2][Ring2][N][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][N][C][C][C][Branch1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring1][#C][Cl],C1=CC(=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4)Cl,1,DBESQBZOXMCXPV-UHFFFAOYSA-N,,,CHEMBL2106976,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][Branch2][C][=Branch1][Branch2][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][O][C],C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC,1,XYAANYFFYIRFND-UHFFFAOYSA-N,,,CHEMBL2105252,,
[C@][Branch1][=Branch2][C@H1][Branch1][Ring2][C][Ring1][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[H+1].[Cl-1],[C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-],1,XNCDYJFPRPDERF-PBCQUBLHSA-N,163701.0,This molecule is a member of acetamides.,CHEMBL1237129,,
[C][=C][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch2][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C][O][C],C1=CC(=CC2=C1C(=C([NH]2)C)C4CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)OC,1,URAQFJBGJKTOGQ-UHFFFAOYSA-N,,,CHEMBL2104902,,
[C][=N][C][=C][N][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=O],C1=NC=CN=C1N(C3CCN(CCC2=CC=CC=C2)CC3)C(C4=CC=CO4)=O,1,BJZZDOLVVLWFHN-UHFFFAOYSA-N,60698.0,"This molecule is a derivative of fentanyl that presents high selectivity for the mu opioid receptor. At lower doses, it antagonizes the analgesic effects of alfentanil and substitutes for naloxone in morphine-treated monkeys; however, it also reverses naloxone-precipitated withdrawal in pigeons trained to discriminate morphine from naloxone. At high doses, it exhibits analgesic activity which is not fully reversed by opioid antagonists, suggesting that the drug has both opioid and non-opioid mechanisms of action.",CHEMBL161084,,
[C][=C][N][=C][Branch1][#C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C],C1=CN=C(C(=N1)N2CCCCC2)C,1,BJHCGMHPEKLROM-UHFFFAOYSA-N,,,CHEMBL2111121,,
[C][=C][Branch1][#Branch2][C][C][\C][Branch1][Ring1][C][N][=C][/F][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][F],C1=C(CC\C(CN)=C/F)C=CC(=C1)F,1,VXLBSYHAEKDUSU-JXMROGBWSA-N,,,CHEMBL489079,,171117.0
[C][Branch2][Ring1][#C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][=Branch1][C][Branch1][P][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=O][C],C(C1=C(C)[NH]C3=C1C(C(CN2CCOCC2)CC3)=O)C,1,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,,
[C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][C][N][Branch1][C][C][C],[C@]3(C1=CC=CC=C1)(C(C2=C(C=CC=C2)CC3)=O)CCN(C)C,1,IOKKIRANVRFSAH-FQEVSTJZSA-N,,,CHEMBL2104267,,
[C][C][C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2],C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5,1,HAEPGZUGYMHCJE-UHFFFAOYSA-N,,,CHEMBL27926,,11587.0
[C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Branch1][O][C][Ring1][#Branch1][Branch1][Branch1][O][Ring2][Ring1][C][O][C],C1=C4C(=C2C(=C1)C=CC=C2)CC3CN(C)CC(C3(O4)O)C,1,RQYOELZDSAMKIU-UHFFFAOYSA-N,,,CHEMBL2111035,,
[C][Branch2][Ring1][Branch1][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][C][=C][C][Branch1][C][C][Branch1][C][C][C],C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C,1,YHKPTICJRUESOY-UHFFFAOYSA-N,521716.0,This molecule is a member of barbiturates.,CHEMBL2106810,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][#Branch2][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][=O],C1=CC=CC=C1CN2C(CC(C2)CN)=O,1,LCAFGJGYCUMTGS-UHFFFAOYSA-N,,,CHEMBL2104682,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][Ring2][C][Ring1][=C][C],C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C,1,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@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][N][C][C][=Branch1][Ring2][=C][Ring1][#Branch2][Cl][C@H1][Branch2][Ring1][C][N][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],[C@H]2(NC(=O)C1=C(OC)C=C(NC)C(=C1)Cl)[C@H](N(CC2)CC3=CC=CC=C3)C,1,KRVOJOCLBAAKSJ-RDTXWAMCSA-N,156333.0,"This molecule is an optically active form of nemonapride having (2R,3R)-configuration. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (2S,3S)-nemonapride.",CHEMBL20734,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,8186.0
[C][=C][C][=Branch2][Ring1][=Branch1][=N][N][=C][Branch1][S][C][C][Ring1][#Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][O][O][C][O][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3,1,WWQDEXGFYVSTCX-UHFFFAOYSA-N,,,CHEMBL2104732,,
[C][=C][C][=Branch2][Ring2][S][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][O][C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][Branch1][C][C][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][=O][C][C][N][Ring2][Ring1][Ring2][C][O][C],C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC,1,GTGRMWCOZHEYRL-UHFFFAOYSA-N,20056999.0,"cid is 20056999,compound_name is [(4R,4aR,7S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate,cid_paras is 20056999,Molecular_Weight is 406.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 406.18925731,Monoisotopic_Mass is 406.18925731,Topological_Polar_Surface_Area is 60.9,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 688,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 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)CCC4C(C2)N(C)CCC341,
[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][F],C1=CC(=CC=C1C(CCCN2CC3CCC(C2)CC3)=O)F,1,MQUXDPJVXLTYED-UHFFFAOYSA-N,,,CHEMBL2105216,,
[C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][Branch1][#C][C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][N][Ring1][N][O][C],C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC,1,HKOIXWVRNLGFOR-UHFFFAOYSA-N,1255.0,This molecule is a natural product found in Streptomyces griseus and Papaver somniferum with data available.,,COc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,
[C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Branch1][Ring1][C][C][=O][C][=C][C][=C][Ring2][Ring1][=Branch1],C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2,1,WCJFBSYALHQBSK-UHFFFAOYSA-N,10090.0,This molecule is a diarylmethane.,CHEMBL346331,,
[C][=C][Branch2][Ring1][S][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][Ring2][C][O][C][=O][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch2][F],C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F,1,NYISTOZKVCMVEL-UHFFFAOYSA-N,60575.0,This molecule is an anilide.,CHEMBL2110917,,
[C@@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][O].[C][C][=Branch1][C][=O][O],[C@@H]4(C1=CC=CC2=C1OCC2)C3=CC(=C(Cl)C=C3CCN(C4)C)O.CC(=O)O,1,XWEWSCUVTBLEBS-PKLMIRHRSA-N,,,,CC(=O)O.CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1,
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=Branch2][Ring1][=Branch1][=C][C][Ring1][Branch1][=C][Branch1][Ring2][N][Ring1][=N][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C],C1=C3C(=CC=C1)N=C2SC(=CC2=C(N3)N4CCN(CC4)C)C,1,WXPNDRBBWZMPQG-UHFFFAOYSA-N,,,,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN4CCN(CCO)CC4,1,YNZFUWZUGRBMHL-UHFFFAOYSA-N,9417.0,This molecule is a dibenzoazepine.,CHEMBL370753,,
[O][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N],O1CCCCC1C(=O)N,1,MVZDZQRFEUOLOA-UHFFFAOYSA-N,22036682.0,"CID is 22036682,compound_name is Oxane-2-carboxamide,cid_paras is 22036682,Molecular_Weight is 129.16,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 129.078978594,Monoisotopic_Mass is 129.078978594,Topological_Polar_Surface_Area is 52.3,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 114.0,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",,NC(=O)C1CCCCO1,
[C@@][Branch2][Ring1][S][C][=C][Branch2][Ring1][C][N][C][Branch1][=N][C][N][Ring1][#Branch1][C][C@H1][Branch1][Ring2][O][Ring1][#Branch2][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][#C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4,1,VCCZBYPHZRWKFY-XIKOKIGWSA-N,62779.0,"This molecule is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a prodrug for desmethyldiazepam.",CHEMBL2104805,CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1,
[C@][C@][Branch2][Ring1][#C][C@H1][Branch1][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][=C][Ring1][=N][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][Branch2][C][C][C][C][Ring2][Ring1][=Branch1][O],[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,1,STBZIDOIKQNFCQ-HSALFYBXSA-N,6916185.0,"cid is 6916185,compound_name is (1R,9S,10S)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,cid_paras is 6916185,Molecular_Weight is 313.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 313.204179104,Monoisotopic_Mass is 313.204179104,Topological_Polar_Surface_Area is 43.7,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 478,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,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",CHEMBL2106993,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][SH0][Ring1][#Branch2][=Branch1][C][=O][=O][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C],C1=CC=CC3=C1N(C2=C(C=CC=C2)[S]3(=O)=O)CC(CN(C)C)C,1,QTQPVLDZQVPLGV-UHFFFAOYSA-N,19396.0,This molecule is a member of phenothiazines.,CHEMBL2104734,,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][Branch2][C][=Branch1][Branch2][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C],C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1,XCWPUUGSGHNIDZ-UHFFFAOYSA-N,4640.0,This molecule is an organic molecular entity.,CHEMBL2107011,,
[C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C],C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C,1,QOJDAWZHQLNKDR-UHFFFAOYSA-N,,,CHEMBL2006561,,
[N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],N(C(=O)C)C1=CC=C(O)C=C1,1,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][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][#Branch1][=O][C],C(C)C1(C)C(=O)N(C(O1)=O)C,1,VQASKUSHBVDKGU-UHFFFAOYSA-N,8280.0,"This molecule is an oxazolidinone. It has a role as an anticonvulsant. It is functionally related to a 5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione.",CHEMBL1100,,
[C@][Branch2][Branch1][=Branch2][C][=Branch1][#Branch2][=C][C][Branch1][Branch1][C][=C][Ring1][=Branch1][=O][C@H1][Branch2][Ring2][Branch2][C][C@H1][C@H1][C@][Branch1][O][C][C@@H1][Branch1][=Branch1][C@H1][Ring1][#C][Ring1][=Branch1][O][Branch2][Ring1][Ring2][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=C][C][C][F][C],[C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C,1,MKPDWECBUAZOHP-AFYJWTTESA-N,5875.0,This molecule is a fluorinated steroid.,CHEMBL1579,,
[C][=C][Branch1][Branch2][N][C][Branch1][Ring1][C][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][O][O],C1=C(NC(CC)=O)C=CC(=C1)O,1,SSMYTAQHMUHRSK-UHFFFAOYSA-N,,,CHEMBL440135,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][Branch1][Branch1][C][O][Ring1][=Branch1][=O][C][C][Branch1][C][N][=O],C1=CC=CC2=C1N(C(CO2)=O)CC(N)=O,1,ZHDATZMWGSUDMP-UHFFFAOYSA-N,,,CHEMBL2105270,,
[C][=N][C][=C][Branch1][=N][NH0][Ring1][Branch1][C][C][C][Branch1][Ring1][C][O][C][O][N][C][=Branch1][=Branch1][=N][C][Ring1][=C][=O][N],C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N,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][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],CC(C)CCNCC2COc1ccccc1O2,1,DBXSOFDAWXSIJV-UHFFFAOYSA-N,,,CHEMBL2111050,,
[C][C][=N][N][=N][NH0][Ring1][Branch1][C][C][C][C][Ring1][#Branch2],C2C1=NN=N[N]1CCCC2,1,CWRVKFFCRWGWCS-UHFFFAOYSA-N,5917.0,"This molecule appears as white crystalline powder or granular solid with a slightly pungent odor. Bitter taste. Aqueous solutions neutral to litmus. (NTP, 1992)",CHEMBL116943,,
[C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][Branch1][Ring2][S][Ring1][S][C][=C][C][=C][Ring1][#Branch1][C][#N],C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N,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][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][Branch1][=N][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C],C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C,1,WYRWAVVTDKZRIJ-UHFFFAOYSA-N,62870.0,This molecule is a member of phenothiazines.,CHEMBL2104911,,
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][O][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][O],C2=C(C1=CC=CC=C1)ON=C2C(CN3CCCCC3)O,1,XKFIQZCHJUUSBA-UHFFFAOYSA-N,71109.0,This molecule is an aralkylamine.,CHEMBL2105453,,
[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OC(C1CCCCN1)c2ccccc2,1,BKPLVPRTTWIDNL-UHFFFAOYSA-N,15706387.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL2104874,,
[C][=C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][Branch1][C][C][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][Cl],C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl,1,HTYIXCKSEQQCJO-UHFFFAOYSA-N,6617.0,This molecule is an alkylbenzene.,CHEMBL2105293,,
[C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][N][Branch1][=Branch1][C][C][O][Ring1][N][C][C],[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C,1,MFOCDFTXLCYLKU-CMPLNLGQSA-N,30487.0,This molecule is a member of morpholines.,CHEMBL1615439,,
[ClH0].[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][N],[Cl].C1=CC=CC=C1CCNN,1,YQFKFDRGDBAUQH-UHFFFAOYSA-N,,,,NNCCc1ccccc1.[Cl],
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][N][N][C],C1=CC=CC=C1CC(NN)C,1,VXTWEDPZMSVFEF-UHFFFAOYSA-N,5929.0,This molecule is a member of amphetamines.,CHEMBL22498,,
[C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Ring1][P][C][C][C][C][Ring2][Ring1][Ring1],C1=C(O)C=CC4=C1C35C(C(N(CCC2=CC=CC=C2)CC3)C4)CCCC5,1,CFBQYWXPZVQQTN-UHFFFAOYSA-N,,,,Oc1ccc2c(c1)C13CCCCC1C(C2)N(CCc1ccccc1)CC3,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=C4CCN(C)CC4,1,NZLVRVYNQYGMAB-UHFFFAOYSA-N,4822.0,This molecule is a member of thioxanthenes.,CHEMBL152408,,
[C][=C][Branch2][Ring1][S][C][Branch1][Branch2][C][Branch1][Ring2][O][C][C][=O][C][C][N][Branch1][Branch1][C][C][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][O],C3=C(C1(C(OCC)=O)CCN(CC1)CCCNC2=CC=CC=C2)C=CC=C3,1,PXXKIYPSXYFATG-UHFFFAOYSA-N,21950.0,This molecule is a member of piperidines.,CHEMBL2110995,,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][=N][=N][C][C][Branch1][#Branch1][N][Ring1][#Branch1][C][C][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3,1,MFZOSKPPVCIFMT-UHFFFAOYSA-N,40391.0,"This molecule is a benzodiazepine., This molecule is a drug which is a benzodiazepine. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties.",CHEMBL1213352,,
[C][=C][Branch1][=N][SH0][Branch1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][N][N][Branch1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1,JOMHSQGEWSNUKU-UHFFFAOYSA-N,62867.0,"This molecule has actions similar to those of other phenothiazines. Among the different phenothiazine derivatives, it appears to be less sedating and to have a weak propensity for causing hypotension or potentiating the effects of CNS depressants and anesthetics. However, it produces a high incidence of extra pyramidal reactions. It is used for the maintenance treatment of chronic non-agitated schizophrenic patients. Symptoms of overdose include severe extrapyramidal manifestations, hypotension, lethargy and sedation.",CHEMBL398880,,
[C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][=Branch1][O],C1=C(C=CC=C1)C(C2=CC=CC=C2)(C3NCCCC3)O,1,XSWHNYGMWWVAIE-UHFFFAOYSA-N,10083.0,This molecule is a diarylmethane.,CHEMBL2110938,,
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4,1,OQDPVLVUJFGPGQ-UHFFFAOYSA-N,4850.0,"This molecule is a N-arylpiperazine., This molecule has been investigated in Parkinson's Disease.",CHEMBL1371770,,
[C][=C][S][C][=C][Ring1][Branch1][C][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][=C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],C1=CSC2=C1C(C3=C(CC2)C=CC=C3)=C4CCN(CC4)C,1,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][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C,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@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][P][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C@H1][Branch1][Ring2][C][Ring1][S][O][C][C][C@@][Ring2][Ring1][Ring2][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][C],[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C,1,LRJOMUJRLNCICJ-JZYPGELDSA-N,5834.0,This molecule is a corticosteroid hormone.,CHEMBL1152,,
[C@][Branch2][Branch1][N][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=O][Branch2][Ring2][Ring1][C][C][C@H1][Ring1][S][C@@H1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C@@][Ring1][=Branch1][Branch1][N][C@H1][Ring1][#Branch2][C@H1][Branch1][Branch1][C][Ring2][Ring1][N][O][C][=O][O][C].[Na+1],[C@]14([C@@](C(=O)COC(CCC(=O)[O-])=O)(CC[C@H]1[C@@H]3CCC2=CC(C=C[C@@]2([C@H]3[C@H](C4)O)C)=O)O)C.[Na+],1,FKKAEMQFOIDZNY-CODXZCKSSA-M,23680518.0,This molecule is the organic sodium salt of prednisolone succinate. It has a role as an anti-inflammatory drug. It contains a prednisolone succinate(1-).,CHEMBL1412530,,
[C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][C][O],C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO,1,BOFKYYWJAOZDPB-UHFFFAOYSA-N,,,,CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,
[C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][NH0][Ring1][Branch1][C][C][C][=Branch1][#Branch2][=N][C][C][Branch1][Ring2][N][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3,1,CNWSHOJSFGGNLC-UHFFFAOYSA-N,72104.0,"CID is 72104,compound_name is Premazepam,cid_paras is 72104,Molecular_Weight is 253.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 253.12151211,Monoisotopic_Mass is 253.12151211,Topological_Polar_Surface_Area is 46.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 387.0,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",CHEMBL2104741,,
[C][=C][Branch1][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][O][C][C][Branch2][Ring1][=N][N][C][C][N][C][C][C][Branch1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=O][C][C][Ring1][#C][=O],C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O,1,XMRWAAOHXNIGHP-UHFFFAOYSA-N,,,CHEMBL2105287,,
[C@@][Branch1][C][F][C][Branch2][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][C][Ring1][=N][C][C][Branch1][=Branch1][C][C][Ring1][P][O][Branch2][Ring1][S][C@][Branch1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][O][C][Branch1][=Branch2][O][C@@H1][Ring1][=N][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C],[C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C,1,UBOIMZIXNXGQOH-KPEZXFROSA-N,,,,CCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][Branch1][Branch1][N][C][C][C][=O][C][Branch1][Ring2][O][Ring1][O][=O],C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O,1,AUVLZBKTWSCAIM-UHFFFAOYSA-N,,,CHEMBL2104609,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C,1,PWWVAXIEGOYWEE-UHFFFAOYSA-N,4927.0,Crystals. Melting point 60 °C. Used as an antihistamine.,CHEMBL643,,
[C][=N][C][=C][Branch1][S][NH0][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][O][C][C][C][=O],C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O,1,LKGPZAQFNYKISK-UHFFFAOYSA-N,65591.0,"CID is 65591,compound_name is Propoxate,cid_paras is 65591,Molecular_Weight is 258.32,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 258.136827821,Monoisotopic_Mass is 258.136827821,Topological_Polar_Surface_Area is 44.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 290.0,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",CHEMBL2106518,,
[C][=C][Branch1][=Branch2][SH0][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=Branch2][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][#C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][=O][O][C],C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC,1,SZEAUPPGLDXGJG-UHFFFAOYSA-N,,,CHEMBL2105329,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][C][=N][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C],C1=CC=CC2=C1N(C3=C(S2)C=CC=N3)CCCN(C)C,1,JTTAUPUMOLRVRA-UHFFFAOYSA-N,14670.0,This molecule is a tertiary amino compound and an aromatic amine.,CHEMBL2111030,,
[C][Branch1][P][C][Branch1][N][C][Branch1][Branch2][C][=C][N][C][Ring1][=Branch1][=O][=O][C][C][C],C(C1(C(C=CNC1=O)=O)CC)C,1,NZASCBIBXNPDMH-UHFFFAOYSA-N,4994.0,This molecule is a tetrahydropyridine.,CHEMBL1722501,,
[C][=C][Branch2][Ring1][C][C][Branch1][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C],C2=C(C(C(N1CCCC1)CCC)=O)C=CC(=C2)C,1,SWUVZKWCOBGPTH-UHFFFAOYSA-N,14373.0,This molecule is an aromatic ketone.,CHEMBL201960,,123865.0
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch1][C][=C][Branch1][Branch1][C][C][Ring1][#C][C][=C][C][=C][Ring1][Branch2],C1=CC=CC4=C1N(C2C3CCN(C2)CC3)C5=C(CC4)C=CC=C5,1,JCBQCKFFSPGEDY-UHFFFAOYSA-N,93154.0,This molecule is a dibenzooxazepine.,CHEMBL107360,,
[C][=C][Branch1][C][Cl][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=C][S][C][C][=Branch1][C][=O][N][/-Ring1][=Branch1][C],C1=C(Cl)C(=C(C=C1)C)NC(=O)/C=C/2SCC(=O)N2C,1,YJXQTIXFPYPQFT-SDQBBNPISA-N,,,CHEMBL3989630,,
[C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch2][Ring1][Ring1][NH1][N][=C][Ring1][Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][Ring1][O][=O][C][C][C][=C][C][=C][Ring2][Ring1][Ring2],C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3,1,RHZDHINXKVZTEF-UHFFFAOYSA-N,,,CHEMBL2106934,,
[C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C@@H1][C][N][C][C][O][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C],[C@H](C1=CC=CC=C1)([C@@H]2CNCCO2)OC3=CC=CC=C3OCC,1,CBQGYUDMJHNJBX-OALUTQOASA-N,65856.0,This molecule is an aromatic ether.,CHEMBL180101,,
[C@H1][Branch2][Ring1][=Branch2][C][N][C][Branch2][Ring1][C][C][=C][Branch1][N][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][Br][O][C][=O][N][Branch1][#Branch1][C][C][C][Ring2][Ring1][Ring2][C][C],[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC,1,GUJRSXAPGDDABA-NSHDSACASA-N,54477.0,This molecule is a dimethoxybenzene.,CHEMBL22242,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][SH0][Ring2][Ring1][Ring2][=Branch1][C][=O][=O][=O],C1=CC=CC4=C1C(N(CCCN3CCN(C2=NC=CC=N2)CC3)[S]4(=O)=O)=O,1,MPLTZRTXQLNGED-UHFFFAOYSA-N,,,CHEMBL2107024,,359306.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][#Branch1][C][\-Ring1][=C][=C][/C][#N][C][=C][C][=C][Ring1][#Branch2],C1=C(Cl)C=CC\3=C1C=C(N2CCN(C)CC2)C4=C(C3=C/C#N)C=CC=C4,1,UJCYUJOQBXHJFH-DNTJNYDQSA-N,,,,CN1CCN(C2=Cc3cc(Cl)ccc3C(=CC#N)c3ccccc32)CC1,
[H+1].[C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][O][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N].[Cl-1],[H+].C1=C(OC(F)(F)F)C=CC2=C1SC(=N2)N.[Cl-],1,QEAOELIJQRYJJS-UHFFFAOYSA-N,,,CHEMBL1531817,,
[C][O][C][Branch1][=Branch1][C][Branch1][C][F][Br][Branch1][C][F][F],COC(C(F)Br)(F)F,1,YOQYDUAUSFAUER-UHFFFAOYSA-N,,,CHEMBL2105826,,
[C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][Branch2][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][\C][=C][\N][C][C][=C][C][Ring1][Branch1][=O][O][C][O][C][O][C],C1=C(C(=C(C=C1C(\C=C\N2CC=CC2)=O)OC)OC)OC,1,QECAKYKTTYQVKX-RMKNXTFCSA-N,,,CHEMBL2105412,,
[O][=C][N][C][Branch1][Branch1][C][C][Ring1][Branch1][C][C][C][Ring1][#Branch1][=O],O=C1N2C(CC1)CCC2=O,1,IEZDOKQWPWZVQF-UHFFFAOYSA-N,,,CHEMBL51396,,
[C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][\N][=C][\C][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][N],C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4,1,UZDGLRYWBSKLQY-NCELDCMTSA-N,9568666.0,"cid is 9568666,compound_name is Ropizine,cid_paras is 9568666,Molecular_Weight is 370.5,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 370.21574685,Monoisotopic_Mass is 370.21574685,Topological_Polar_Surface_Area is 31.7,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 455,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 1,Compound_Is_Canonicalized is Yes",CHEMBL2107093,,
[C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][NH0][Ring1][Branch2][C][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F],C1=C(C(N)=O)N=N[N]1CC2=C(C=CC=C2F)F,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][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][O][C][C][Ring2][Ring1][C][C],C1=CC=CC2=C1N=C(S2)N(C4CCN(CC(COC3=CC=C(C=C3)F)O)CC4)C,1,IGMKTIJBFUMVIN-UHFFFAOYSA-N,59823.0,This molecule is a member of benzothiazoles.,CHEMBL549671,,
[N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1,WIQRCHMSJFFONW-UHFFFAOYSA-N,4541.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL1494,,157287.0
[C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][#C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][O][F],C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F,1,RBGAHDDQSRBDOG-UHFFFAOYSA-N,,,CHEMBL2105437,,359282.0
[C][=C][Branch2][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][N][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl][Cl][Cl],C3=C(C2=C(N=C(N1CCN(C)CC1)N=C2)N)C(=C(C=C3Cl)Cl)Cl,1,PDOCBJADCWMDGL-UHFFFAOYSA-N,60803.0,This molecule is a member of pyrimidines.,CHEMBL28854,,13680.0
[C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=C][C][C][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],[C@@H]3(C1=CC=C(Cl)C=C1)[C@H]2CC[C@@H](C2)C34CCC(=N4)N5CCOCC5,1,KIYTZWUWLDEAMW-CAHGDOEDSA-N,23453660.0,"cid is 23453660,compound_name is 3-(4-Chlorophenyl)-5'-(morpholin-4-yl)-3',4'-dihydrospiro[bicyclo[2.2.1]heptane-2,2'-pyrrole],cid_paras is 23453660,Molecular_Weight is 344.9,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 344.1655411,Monoisotopic_Mass is 344.1655411,Topological_Polar_Surface_Area is 24.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 510.0,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",,Clc1ccc(C2C3CCC(C3)C23CCC(N2CCOCC2)=N3)cc1,
[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][Branch1][N][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5,1,JVGBTTIJPBFLTE-UHFFFAOYSA-N,5268.0,This molecule is a member of imidazolidines.,CHEMBL300555,,31108.0
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][O][=N][C][C][=Branch1][C][=S][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(=S)N2C)C3=CC=CC=C3,1,MWGWTOPCKLQYEU-UHFFFAOYSA-N,,,CHEMBL1891606,,
[C][Branch2][Ring1][=Branch2][C][Branch1][#Branch2][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][Branch1][#Branch2][SH0][Branch1][Ring1][C][C][=Branch1][C][=O][=O][C][C],C(C([S](CC)(=O)=O)([S](CC)(=O)=O)C)C,1,LKACJLUUJRMGFK-UHFFFAOYSA-N,6433.0,This molecule is a dithioketal.,CHEMBL1990189,,
[C][=C][Branch1][=Branch2][SH0][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch2][C][Branch1][=C][N][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][#Branch1][=O][O][C],C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC,1,BGRJTUBHPOOWDU-UHFFFAOYSA-N,5355.0,"This molecule is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.",CHEMBL26,,
[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][Branch1][N][C][C][Branch1][#Branch1][N][C][C][C][Ring1][=Branch1][=O][SH0][Ring1][N][=Branch1][C][=O][=O][=O],C1=CC=CC3=C1C(N(C2C(NCCC2)=O)[S]3(=O)=O)=O,1,QQWLXNMPPFCVCD-UHFFFAOYSA-N,,,CHEMBL72115,,
[C][=C][C][=C][Branch2][Ring1][O][C][C][C][=C][Branch1][#C][C][Ring1][#Branch1][C][N][C][C][C][C][C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5,1,BFHGFZIDLRXFJE-UHFFFAOYSA-N,,,CHEMBL2111072,,
[C][Branch2][Ring1][=Branch2][C][Branch1][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][N][C][Ring1][#Branch2][=O][=O][C],C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C,1,BJVVMKUXKQHWJK-UHFFFAOYSA-N,8275.0,This molecule is a member of barbiturates.,CHEMBL1200802,,
[C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][Branch2][/C][Ring1][#Branch2][=C][S][Ring1][=N][=C][/C][#N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],C3=C2C(=NC1=CSC=C1C(/C2=CS3)=C/C#N)N4CCN(C)CC4,1,RVQVUMIXBGFJLZ-SWGQDTFXSA-N,,,CHEMBL2105472,,
[C][=C][C][=C][C][=Branch1][N][=C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][O][C][C][O][C][C][N][C][Ring1][=Branch1].[O][=C][Branch1][C][O][\C][=C][/C][=Branch1][C][=O][O],C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O,1,ONQAJVWRFPPADI-BTJKTKAUSA-N,,,,O=C(O)C=CC(=O)O.c1csc(Cc2ccccc2OCC2CNCCO2)c1,
[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][O][=N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1],C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3,1,IQWYAQCHYZHJOS-UHFFFAOYSA-N,25215.0,This molecule is a benzodiazepine.,CHEMBL2105527,,
[C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][Branch1][Ring2][C][C][C][C][C][C][Branch1][O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O][=O][C],C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C,1,SSWATJQIZBUQQZ-UHFFFAOYSA-N,,,CHEMBL2107526,,
[C][=C][Branch1][=Branch2][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch2][C][Branch1][O][N][C][C][N][Branch1][Ring1][C][C][C][C][=O][O][C],C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC,1,JTVPZMFULRWINT-UHFFFAOYSA-N,5467.0,This molecule is a member of benzamides.,CHEMBL84158,,
[C@][Branch2][=Branch1][Branch1][C@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C][C][Ring1][#Branch2][C][C@@][Branch1][C][F][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][O][C][C][Branch1][Ring1][S][C][=O][C],[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C,1,DRXCUKXWTNOXTD-XTVONRPDSA-N,,,,CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
[C][=C][S][C][=C][Ring1][Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][C][C][C],C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C,1,JFAOODCMLJZILM-UHFFFAOYSA-N,,,CHEMBL2105442,,
[C][=C][C][=Branch1][#C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][S][C][=C][Ring1][#Branch1][C][C][=C][Branch1][O][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][NH1][Ring2][Ring1][Ring1],C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4,1,BNKIWXODDDABSJ-UHFFFAOYSA-N,,,CHEMBL2104715,,
[C][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][C][Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][=O][N][C][C],C1=C(SC=C1)C2(C(CCCC2)=O)NCC,1,QAXBVGVYDCAVLV-UHFFFAOYSA-N,26533.0,This molecule is an aralkylamine.,CHEMBL2110703,,
[C][S][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][C][C],CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C,1,LNGNTCFORRWFSF-UHFFFAOYSA-N,15986965.0,"cid is 15986965,compound_name is Timobesone,cid_paras is 15986965,Molecular_Weight is 408.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 408.17705874,Monoisotopic_Mass is 408.17705874,Topological_Polar_Surface_Area is 99.9,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 808,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,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",,CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][B][O][C][C][Branch1][Ring2][C][C][C][Branch1][C][C][C][O][Ring1][#Branch2][C],C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C,1,WOZGAFMPOSBQCU-UHFFFAOYSA-N,,,,CCCC1(C)COB(c2ccc(C)cc2)OC1,
[C][=C][Branch1][=N][N][C][C][Branch1][Ring1][C][O][O][C][Ring1][#Branch1][=O][C][=C][C][=C][Ring1][=C][C],C2=C(N1CC(CO)OC1=O)C=CC=C2C,1,MXUNKHLAEDCYJL-UHFFFAOYSA-N,34521.0,"This molecule is an antidepressant agent, the first ever use of which was in France, 1984. It acts as a selective and reversible inhibitor of monoamine oxidase-A (MOA).",CHEMBL18116,,
[C@H1][Branch1][=N][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C],[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC,1,VHGCDTVCOLNTBX-QGZVFWFLSA-N,54841.0,"This molecule is a selective norepinephrine reuptake inhibitor used primarily for therapy of attention deficit hyperactivity disorder. This molecule has been linked to a low rate of serum aminotransferase elevations and to rare cases of acute, clinically apparent liver injury.",CHEMBL641,,
[C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C],C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C,1,CRXVPWCHOPXHMN-UHFFFAOYSA-N,,,CHEMBL2104949,,
[C@H1][Branch2][Ring1][O][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][Branch1][Ring2][C][Ring1][=N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3,1,ICPHJSKVAZMKIV-QGZVFWFLSA-N,6603996.0,"cid is 6603996,compound_name is Lopac-S-159,cid_paras is 6603996,Molecular_Weight is 297.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 297.172878976,Monoisotopic_Mass is 297.172878976,Topological_Polar_Surface_Area is 21.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 342,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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",CHEMBL1618318,,
[C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,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@][Branch2][=Branch1][Branch1][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Branch2][Ring1][Ring1][C@@][Ring2][Ring1][Branch1][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][O][C][Branch1][C][C][=O][C],[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C,1,XGMPVBXKDAHORN-RBWIMXSLSA-N,6216.0,This molecule is a corticosteroid hormone.,CHEMBL1200449,,
[C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][S][C][O][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=O][=O],[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O,1,TZIZWYVVGLXXFV-FLRHRWPCSA-N,21826.0,This molecule is a corticosteroid hormone.,CHEMBL1200878,,
[C][=C][Branch1][=C][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][O],C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O,1,NTYKIFFNZLTOFT-UHFFFAOYSA-N,,,CHEMBL2107620,,
[C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][Branch1][Branch1][N][Ring1][=N][C][=O][=O],C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O,1,DMNPCIKBNDKNTO-UHFFFAOYSA-N,31157.0,"CID is 31157,compound_name is Triflubazam,cid_paras is 31157,Molecular_Weight is 334.29,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 334.09291215,Monoisotopic_Mass is 334.09291215,Topological_Polar_Surface_Area is 40.6,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 503.0,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",CHEMBL2107285,,
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][Branch1][#C][N][Ring1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][Branch1][Branch1][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F],C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F,1,ILBBYVOOXMPNTM-UHFFFAOYSA-N,,,CHEMBL1717401,,
[C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][Branch1][Ring2][S][Ring1][S][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F,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][Branch1][S][C][Branch1][N][N][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][=O][C][=O][C],CC1(C(N(C(O1)=O)C)=O)C,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@H1][N][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][N][C][Branch1][#C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][=O][C][C][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4,1,PCIWCYUKRZFCMF-YQQQUEKLSA-N,73707589.0,This molecule is a member of piperidines.,CHEMBL75876,COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC,41835.0
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][#C][C][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][O][C],C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C,1,KEGXZMYUWWCZMI-UHFFFAOYSA-N,,,,CN1c2ccccc2C(c2ccccc2Cl)=NCC1(Cl)CO,
[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][Cl],CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl,1,LEHFPXVYPMWYQD-UHFFFAOYSA-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.",,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,
[C][Branch1][#C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][Ring1][C][C][C][C][C][=C],C(C(C(N)=O)(CC)CC)C=C,1,LOMDVEFCNVDZMZ-UHFFFAOYSA-N,68845.0,This molecule is a fatty amide.,CHEMBL2107706,,
[C][Branch1][#C][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Branch1][C][N][=O][C],C(C(C(CC)C)C(N)=O)C,1,QRCJOCOSPZMDJY-UHFFFAOYSA-N,20140.0,This molecule is a fatty amide.,CHEMBL1075733,,
[C@@H1][Branch2][Ring1][S][C][C@H1][C@H1][C@@][Ring1][Branch1][Branch1][#C][O][C@H1][Branch1][#Branch1][O][C@H1][Ring1][=Branch1][O][C][C@@H1][Ring1][#Branch2][C][C][N][C][C][C][C][C][Ring1][=Branch1][O],[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O,1,KZSHXABWNBVUTK-GBIHRFPISA-N,,,CHEMBL3989671,,
[C][Branch1][N][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O][C][C],C(C(CCC)C(N)=O)CC,1,OMOMUFTZPTXCHP-UHFFFAOYSA-N,71113.0,"This molecule is a fatty amide derived from valproic acid. It has a role as a metabolite, a teratogenic agent and a geroprotector. It is functionally related to a valproic acid.",CHEMBL93836,,
[C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][=Branch1][Ring2][=C][/C][C][/C][C],C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C,1,RAFOHKSPUDGZPR-VOTSOKGWSA-N,5284636.0,This molecule is a member of barbiturates.,CHEMBL503565,,
[C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][=C][C][C][C],C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC,1,KGKJZEKQJQQOTD-UHFFFAOYSA-N,72135.0,This molecule is a member of barbiturates.,CHEMBL2105552,,
[C][=C][Branch1][Ring1][O][C][C][=C][C][=N][C][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][=Branch1][C][C][C][C][C][Branch1][#Branch1][C][N][C][C][Ring1][=Branch1][C][=C],C1=C(OC)C=CC2=NC=CC(=C12)CCCC3C(CNCC3)C=C,1,XFXANHWIBFMEOY-UHFFFAOYSA-N,,,,C=CC1CNCCC1CCCc1ccnc2ccc(OC)cc12,
[C][Branch2][Ring1][Ring2][O][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C],C(OC1=NSN=C1C2=CCCN(C2)C)CCCCC,1,JOLJIIDDOBNFHW-UHFFFAOYSA-N,60809.0,This molecule is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.,CHEMBL21536,,
[C][=N][NH0][C][=Branch1][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C],C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC,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][Branch2][Ring1][Ring1][\C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][\C][N][Branch1][C][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][Br],C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br,1,OYPPVKRFBIWMSX-SXGWCWSVSA-N,5365247.0,This molecule is a member of styrenes.,CHEMBL37744,,
[C][=C][Branch2][Ring1][N][N][C][=C][Branch1][#Branch2][NH0][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][Ring1][=N][=O][C][C][=C][C][=C][Ring2][Ring1][Branch1],C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3,1,BFWACMHTIVUWJS-UHFFFAOYSA-N,,,CHEMBL2107596,,
[C][=C][Branch2][Ring1][Branch1][C][=N][C][C][N][=C][N][Branch1][O][N][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Cl],C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl,1,CJGOZEVWXQGMCS-UHFFFAOYSA-N,,,,CC1=C2C(c3cccc(Cl)c3)=NCCN=C2N(C)N1,
[N+1][=Branch1][C][=N-1][=O],[N+](=[N-])=O,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][Cl][C][=Branch2][Ring1][=Branch2][=C][Branch1][P][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][#Branch1][=O][N+1][=Branch1][C][=O][O-1][Cl],C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl,1,CHFSOFHQIZKQCR-UHFFFAOYSA-N,10754841.0,"cid is 10754841,compound_name is CID 10754841,cid_paras is 10754841,Molecular_Weight is 275.03,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 273.9614936,Monoisotopic_Mass is 273.9614936,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 386,Isotope_Atom_Count is 1,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",CHEMBL289832,,20906.0
[C@H1][Branch2][Ring1][Ring1][NH0][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][N][=C][Ring1][#Branch2][C@@H1][Branch2][Ring1][N][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][#C][C][S+1][Branch1][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][O-1][=O][N][C][O][O],[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C([O-])=O)N)C)O)O,1,MEFKEPWMEQBLKI-AIRLBKTGSA-N,34755.0,This molecule is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It is functionally related to a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.,CHEMBL1088977,,
[O+1][=N][NH0][Branch2][Ring1][Ring1][C][=C][Ring1][Branch1][N-1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C,1,SAJPRPXALCNNRQ-UHFFFAOYSA-N,,,,CC(Cc1ccccc1)n1cc([N-]C(=O)Nc2ccccc2)[o+]n1,
[C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][Branch2][C][=Branch1][=C][=N+1][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][C][C][NH1-1][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C],C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC,1,IQLRWLFPGKTMDX-UHFFFAOYSA-N,,,CHEMBL2105327,,
[N+1][=Branch2][Ring1][P][=N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][C][=C][Ring1][=Branch2][C][O][=N-1],[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-],1,SGRUZFCHLOFYHZ-MWLCHTKSSA-N,62858.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL3989525,,