name string | chain_id string | chain_label string | chain_index int32 | num_chains_in_drug int32 | sequence string | length int32 | smiles string | selfies string | inchi_key string | molecular_weight float32 | subtype string | synonyms list | atc_codes list | targets list | chembl_id string | drugcentral_id string | approval_year int32 | withdrawn bool | indication string | mechanism string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PRAZOSIN | PRAZOSIN | 0 | 1 | 0 | COC1=CC2=NC(N3CCN(C(=O)C4=CC=CO4)CC3)=NC(N)=C2C=C1OC | [C] [O] [C] [=C] [C] [=N] [C] [Branch2] [Ring1] [=Branch1] [N] [C] [C] [N] [Branch1] [N] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [O] [Ring1] [Branch1] [C] [C] [Ring1] [=N] [=N] [C] [Branch1] [C] [N] [=C] [Ring2] [Ring1] [Ring2] [C] [=C] [Ring2] [Ring1] [Branch2] [O] [C] | IENZQIKPVFGBNW-UHFFFAOYSA-N | 383.410004 | small_molecule | [
"CP-122991",
"Prazosin",
"Prazosina",
"Prazosine"
] | [
"C02CA01"
] | [] | CHEMBL2 | 4209 | 1,976 | false | Hypertension; Stress Disorders, Post-Traumatic; Tobacco Use Disorder; Amphetamine-Related Disorders; Urinary Bladder, Neurogenic | |||
NICOTINE | NICOTINE | 0 | 1 | 0 | CN1CCC[C@H]1C1=CC=CN=C1 | [C] [N] [C] [C] [C] [C@H1] [Ring1] [Branch1] [C] [=C] [C] [=C] [N] [=C] [Ring1] [=Branch1] | SNICXCGAKADSCV-JTQLQIEISA-N | 162.240005 | small_molecule | [
"Habitrol",
"Nicabate",
"Nicoderm cq",
"Nicopass",
"Nicopatch",
"Nicorette invisi",
"Nicotine",
"Nicotinell classic",
"Nicotinell support",
"Nicotinell tts 10",
"Nicotinell tts 20",
"Nicotinell tts 30",
"Nicotrol",
"Nicotrol inhaler",
"Nicotrol ns",
"Niquitin",
"Niquitin clr",
"Niq... | [
"N07BA01"
] | [
"CHEMBL1907589"
] | CHEMBL3 | 1920 | 1,984 | false | Tobacco Use Disorder; Smoking Cessation; Memory Disorders; Postoperative Nausea and Vomiting; Alcohol Drinking | Neuronal acetylcholine receptor; alpha4/beta2 agonist | ||
OFLOXACIN | OFLOXACIN | 0 | 1 | 0 | CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(=O)O)C3=O | [C] [C] [C] [O] [C] [=C] [Branch1] [N] [N] [C] [C] [N] [Branch1] [C] [C] [C] [C] [Ring1] [#Branch1] [C] [Branch1] [C] [F] [=C] [C] [=C] [Ring1] [=C] [N] [Ring2] [Ring1] [C] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [Ring1] [=Branch2] [=O] | GSDSWSVVBLHKDQ-UHFFFAOYSA-N | 361.369995 | small_molecule | [
"DL-8280",
"Exocin",
"Floxin",
"Floxin otic",
"HOE 280",
"HOE-280",
"J01MA01",
"NSC-727071",
"NSC-758178",
"Ocuflox",
"Ofloxacin",
"Ofloxacine",
"Ofloxacino",
"Tarivid",
"Tarivid 400",
"Tarivid i.v.",
"Visiren"
] | [
"J01MA01",
"S02AA16",
"S01AE01"
] | [
"CHEMBL2311224"
] | CHEMBL4 | 1981 | 1,990 | false | Hearing Loss; Otitis Media; Diabetic Foot; Osteomyelitis; Urinary Tract Infections | Bacterial DNA gyrase inhibitor | ||
NALIDIXIC ACID | NALIDIXIC ACID | 0 | 1 | 0 | CCN1C=C(C(=O)O)C(=O)C2=C1N=C(C)C=C2 | [C] [C] [N] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [=Branch1] [C] [=O] [C] [=C] [Ring1] [#Branch2] [N] [=C] [Branch1] [C] [C] [C] [=C] [Ring1] [#Branch1] | MHWLWQUZZRMNGJ-UHFFFAOYSA-N | 232.240005 | small_molecule | [
"Acide nalidixique",
"Acido nalidixico",
"Mictral",
"Nalidixane",
"Nalidixate",
"Nalidixic acid",
"Nalix",
"Neg gram",
"Neggram",
"Negram",
"NSC-82174",
"Uriben",
"Uroneg",
"WIN 18,320",
"WIN-18320"
] | [
"J01MB02"
] | [
"CHEMBL2311224"
] | CHEMBL5 | 1875 | 1,964 | false | Osteomyelitis; Bacterial Infections | Bacterial DNA gyrase inhibitor | ||
INDOMETHACIN | INDOMETHACIN | 0 | 1 | 0 | COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O | [C] [O] [C] [=C] [C] [=C] [Branch1] [Branch1] [C] [=C] [Ring1] [=Branch1] [N] [Branch1] [S] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [C] [Branch1] [C] [C] [=C] [Ring1] [P] [C] [C] [=Branch1] [C] [=O] [O] | CGIGDMFJXJATDK-UHFFFAOYSA-N | 357.790009 | small_molecule | [
"Aconip",
"Artracin",
"Artracin sr",
"Berlind 75 ret",
"Durametacin",
"Flexin-25 continus",
"Flexin-50 continus",
"Flexin-75 continus",
"Imbrilon",
"Indocid-r",
"Indocid ret",
"Indocin",
"Indocin sr",
"Indoderm",
"Indoflex",
"Indolar",
"Indolar sr",
"Indo-lemmon",
"Indomax-25",
... | [
"C01EB03",
"M02AA23",
"M01AB51",
"S01BC01",
"M01AB01"
] | [
"CHEMBL2094253"
] | CHEMBL6 | 1440 | 1,965 | false | Pancreatitis; Premature Birth; Spondylitis, Ankylosing; Eye Diseases; Arthralgia | Cyclooxygenase inhibitor | ||
SULBACTAM | SULBACTAM | 0 | 1 | 0 | CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | [C] [C] [Branch1] [C] [C] [C@H1] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [N] [C] [=Branch1] [C] [=O] [C] [C@H1] [Ring1] [Branch1] [S] [Ring1] [N] [=Branch1] [C] [=O] [=O] | FKENQMMABCRJMK-RITPCOANSA-N | 233.240005 | small_molecule | [
"CP-458992",
"NSC-759886",
"Sulbactam"
] | [
"J01CG01"
] | [] | CHEMBL403 | 2492 | 1,986 | false | Infections; Osteomyelitis; Cleft Palate; Bacterial Infections; Chorioamnionitis | |||
TAZOBACTAM | TAZOBACTAM | 0 | 1 | 0 | C[C@]1(CN2C=CN=N2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | [C] [C@] [Branch1] [=Branch2] [C] [N] [C] [=C] [N] [=N] [Ring1] [Branch1] [C@H1] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [N] [C] [=Branch1] [C] [=O] [C] [C@H1] [Ring1] [Branch1] [S] [Ring1] [P] [=Branch1] [C] [=O] [=O] | LPQZKKCYTLCDGQ-WEDXCCLWSA-N | 300.299988 | small_molecule | [
"CL 298,741",
"CL-298741",
"NSC-759887",
"Tazobactam",
"YTR-830H"
] | [
"J01CG02"
] | [] | CHEMBL404 | 2572 | 1,993 | false | Infections; Pseudomonas Infections; Abscess; Osteomyelitis; Pneumonia | |||
CIPROFLOXACIN | CIPROFLOXACIN | 0 | 1 | 0 | O=C(O)C1=CN(C2CC2)C2=C(C=C(F)C(N3CCNCC3)=C2)C1=O | [O] [=C] [Branch1] [C] [O] [C] [=C] [N] [Branch1] [=Branch1] [C] [C] [C] [Ring1] [Ring1] [C] [=C] [Branch2] [Ring1] [Ring2] [C] [=C] [Branch1] [C] [F] [C] [Branch1] [=Branch2] [N] [C] [C] [N] [C] [C] [Ring1] [=Branch1] [=C] [Ring1] [=N] [C] [Ring2] [Ring1] [Ring2] [=O] | MYSWGUAQZAJSOK-UHFFFAOYSA-N | 331.350006 | small_molecule | [
"BAY O 9867 FREE BASE",
"BAY-O-9867 FREE BASE",
"BAY Q 3939",
"BAY-Q-3939",
"BAYQ3939",
"Cetraxal",
"Cipro",
"Ciprofloxacin",
"Ciprofloxacin component of ciprodex",
"Ciprofloxacine",
"Ciprofloxacino",
"Ciprofloxacinum",
"NSC-758467",
"Otiprio",
"Velmonit"
] | [
"J01MA02",
"S03AA07",
"S01AE03",
"S02AA15"
] | [
"CHEMBL2311224"
] | CHEMBL8 | 659 | 1,987 | false | Anthrax; Infections; Urinary Tract Infections; Purpura, Thrombocytopenic, Idiopathic; Pulmonary Disease, Chronic Obstructive | Bacterial DNA gyrase inhibitor | ||
NORFLOXACIN | NORFLOXACIN | 0 | 1 | 0 | CCN1C=C(C(=O)O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2 | [C] [C] [N] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [=Branch1] [C] [=O] [C] [=C] [Ring1] [#Branch2] [C] [=C] [Branch1] [=Branch2] [N] [C] [C] [N] [C] [C] [Ring1] [=Branch1] [C] [Branch1] [C] [F] [=C] [Ring1] [=N] | OGJPXUAPXNRGGI-UHFFFAOYSA-N | 319.339996 | small_molecule | [
"Baccidal",
"Chibroxin",
"MK-366",
"Norfloxacin",
"Norfloxacine",
"Norfloxacino",
"Noroxin",
"NSC-757250",
"Quinabic",
"Utinor"
] | [
"J01MA06",
"S01AE02"
] | [
"CHEMBL2363076"
] | CHEMBL9 | 1967 | 1,986 | false | Liver Cirrhosis; Osteomyelitis; Bacterial Infections; Peritonitis; Esophageal and Gastric Varices | Topoisomerase IV inhibitor | ||
AMPHETAMINE | AMPHETAMINE | 0 | 1 | 0 | CC(N)CC1=CC=CC=C1 | [C] [C] [Branch1] [C] [N] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] | KWTSXDURSIMDCE-UHFFFAOYSA-N | 135.210007 | small_molecule | [
"Adzenys er",
"Adzenys xr-odt",
"Amfetamin",
"Amfetamine",
"Amphetamine",
"Amphetamine, dl-",
"Amphetamine resin complex",
"Anfetamina",
"Dyanavel",
"Dyanavel xr",
"Mydayis (mixed salts of a single entity)",
"Norephedrane",
"NSC-27159"
] | [
"N06BA01"
] | [
"CHEMBL238"
] | CHEMBL405 | 195 | 1,955 | false | Cocaine-Related Disorders; Attention Deficit Disorder with Hyperactivity; Cognition | Dopamine transporter releasing agent | ||
ISOSORBIDE DINITRATE | ISOSORBIDE DINITRATE | 0 | 1 | 0 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | [O] [=N+1] [Branch1] [C] [O-1] [O] [C@H1] [C] [O] [C@H1] [C@@H1] [Ring1] [Branch1] [O] [C] [C@H1] [Ring1] [Branch1] [O] [N+1] [=Branch1] [C] [=O] [O-1] | MOYKHGMNXAOIAT-JGWLITMVSA-N | 236.139999 | small_molecule | [
"Angitak",
"C01DA08",
"Carvasin",
"Cedocard",
"Cedocard-10",
"Cedocard-20",
"Cedocard-40",
"Cedocard-5",
"Cedocard ret",
"Dilatrate",
"Dilatrate-sr",
"Diluted isosorbide dinitrate",
"Diluted-isosorbide dinitrate",
"Diluted isosorbide dinitrate rs",
"Dinitrate d'isosorbide",
"Dinitrato ... | [
"C05AE02",
"C01DA08",
"C01DA58"
] | [
"CHEMBL2111348"
] | CHEMBL6622 | 1505 | 1,986 | false | Cardiovascular Diseases; Heart Failure; Diabetic Foot; Myocardial Ischemia; Hemorrhoids | Soluble guanylate cyclase activator | ||
MIANSERIN | MIANSERIN | 0 | 1 | 0 | CN1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1 | [C] [N] [C] [C] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [Ring1] [#C] [C] [Ring2] [Ring1] [Ring1] | UEQUQVLFIPOEMF-UHFFFAOYSA-N | 264.369995 | small_molecule | [
"J16.389I",
"Mianserin",
"Mianserina",
"Mianserine",
"Tolvon"
] | [
"N06AX03"
] | [] | CHEMBL6437 | 0 | true | Anxiety; Dementia; Depressive Disorder; Schizophrenia | ||||
IMIPRAMINE | IMIPRAMINE | 0 | 1 | 0 | CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C21 | [C] [N] [Branch1] [C] [C] [C] [C] [C] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [Ring1] [#C] | BCGWQEUPMDMJNV-UHFFFAOYSA-N | 280.420013 | small_molecule | [
"Antideprin",
"Berkomine",
"Cristalia",
"Imipramina",
"Imipramine",
"Melipramine",
"NSC-169866",
"ORG-2463",
"Sermonil",
"Trimipramine maleate impurity, imipramine-"
] | [
"N06AA02"
] | [] | CHEMBL11 | 1427 | 1,959 | false | Gastroesophageal Reflux; Anxiety; Dementia; Myocardial Infarction; Death, Sudden, Cardiac | |||
INDAPAMIDE | INDAPAMIDE | 0 | 1 | 0 | CC1CC2=CC=CC=C2N1NC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1 | [C] [C] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [Ring1] [=Branch2] [N] [C] [=Branch1] [C] [=O] [C] [=C] [C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [O] | NDDAHWYSQHTHNT-UHFFFAOYSA-N | 365.839996 | small_molecule | [
"Arifon",
"Bajaten",
"Cardide sr",
"Damide",
"Ethibide xl",
"Flubest",
"Fludex",
"Fludin",
"Flupamid",
"Indaflex",
"Indamide",
"Indamol",
"Indapamida",
"Indapamide",
"Indapamide component of br-1015",
"Indaxa 2.5",
"Indipam xl",
"Ipamix",
"KYD-041",
"Lorvas",
"Lozol",
"Mape... | [
"C03BA11"
] | [
"CHEMBL1876"
] | CHEMBL406 | 1433 | 1,983 | false | Hypertension; Cardiovascular Diseases; Heart Failure; Toxemia; Multiple Sclerosis, Chronic Progressive | Thiazide-sensitive sodium-chloride cotransporter inhibitor | ||
FLUMAZENIL | FLUMAZENIL | 0 | 1 | 0 | CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 | [C] [C] [O] [C] [=Branch1] [C] [=O] [C] [=C] [C] [N] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [C] [=C] [Branch1] [#Branch2] [C] [=C] [C] [Branch1] [C] [F] [=C] [Ring1] [#Branch1] [N] [Ring1] [=C] [C] [=N] [Ring1] [P] | OFBIFZUFASYYRE-UHFFFAOYSA-N | 303.290009 | small_molecule | [
"Anexate",
"Flumazenil",
"Flumazepil",
"Lanexat",
"Mazicon",
"NSC-759193",
"RO-15-1788",
"RO-151788",
"RO 15-1788/000",
"RO-15-1788/000",
"RO-151788000",
"RO-1722",
"RO-41-8157",
"Romazicon"
] | [
"V03AB25"
] | [
"CHEMBL2093872"
] | CHEMBL407 | 1195 | 1,991 | false | Sleep Initiation and Maintenance Disorders; Obsessive-Compulsive Disorder; Substance-Related Disorders; Anxiety; Narcolepsy | GABA-A receptor; anion channel allosteric antagonist | ||
TROGLITAZONE | TROGLITAZONE | 0 | 1 | 0 | CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O | [C] [C] [=C] [Branch1] [C] [C] [C] [=C] [Branch2] [Ring2] [=Branch1] [C] [C] [C] [Branch1] [C] [C] [Branch2] [Ring1] [=Branch2] [C] [O] [C] [=C] [C] [=C] [Branch1] [=N] [C] [C] [S] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [=Branch1] [=O] [C] [=C] [Ring1] [=C] [O] [Ring2] [Ring1] [#Branch1] [C] [Branch1] [C] [C] [=C] [Ri... | GXPHKUHSUJUWKP-UHFFFAOYSA-N | 441.549988 | small_molecule | [
"CI-991",
"CS-045",
"GR-92132X",
"GR92132X",
"Prelay",
"Rezulin",
"Romozin",
"Troglitazona",
"Troglitazone"
] | [
"A10BG01"
] | [
"CHEMBL235"
] | CHEMBL408 | 2767 | 1,997 | true | Diabetes Mellitus; Sarcoma | Peroxisome proliferator-activated receptor gamma agonist | ||
BICALUTAMIDE | BICALUTAMIDE | 0 | 1 | 0 | CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(C(F)(F)F)=C(C#N)C=C1 | [C] [C] [Branch1] [C] [O] [Branch2] [Ring1] [Ring2] [C] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [F] [C] [=C] [Ring1] [#Branch1] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [Branch1] [=Branch2] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [=C] [Branch1] [Ring1] [C] [#N] [C] [=C] [Ring1] [... | LKJPYSCBVHEWIU-UHFFFAOYSA-N | 430.380005 | small_molecule | [
"Bicalutamida",
"Bicalutamide",
"Calutide",
"Casodex",
"Cosudex",
"ICI 176,334",
"ICI-176334",
"ICI176,334-1",
"Kalumid",
"NSC-759816"
] | [
"L02BB03"
] | [
"CHEMBL1871"
] | CHEMBL409 | 367 | 1,995 | false | Prostatic Neoplasms; Breast Neoplasms; Neoplasms; Gynecomastia; Puberty, Precocious | Androgen Receptor antagonist | ||
DIAZEPAM | DIAZEPAM | 0 | 1 | 0 | CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2 | [C] [N] [C] [=Branch1] [C] [=O] [C] [N] [=C] [Branch1] [=Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=C] [Ring1] [=C] [C] [=C] [C] [Branch1] [C] [Cl] [=C] [Ring1] [#Branch1] | AAOVKJBEBIDNHE-UHFFFAOYSA-N | 284.75 | small_molecule | [
"Alupram 10",
"Alupram 2",
"Alupram 5",
"Ansiolisina",
"Apozepam",
"Atensine",
"Centrazepam",
"Diacepin",
"Dialar",
"Dialar fte",
"Diastat",
"Diastat acudial",
"Diazepam",
"Diazepam civ",
"Diazepam intensol",
"Dizac",
"E-pam",
"LA III",
"LA-III",
"Libervant",
"Nrl-1",
"NRL-... | [
"N05BA01"
] | [
"CHEMBL2093872"
] | CHEMBL12 | 852 | 1,963 | false | Epilepsy; Seizures; Anxiety; Pain; Landau-Kleffner Syndrome | GABA-A receptor; anion channel positive allosteric modulator | ||
METOPROLOL | METOPROLOL | 0 | 1 | 0 | COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 | [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] | IUBSYMUCCVWXPE-UHFFFAOYSA-N | 267.369995 | small_molecule | [
"Beatrolol",
"CGP-2175",
"Dl-metoprolol",
"H-93/26",
"Lopressidone",
"Metoprolol",
"Metoprolol slow release",
"(rs)-metoprolol",
"Seroken"
] | [
"C07AB02"
] | [] | CHEMBL13 | 1786 | 1,978 | false | beta-Thalassemia; Cardiovascular Diseases; Atrial Fibrillation; Hypertension; Heart Failure | |||
DIETHYLSTILBESTROL | DIETHYLSTILBESTROL | 0 | 1 | 0 | CC/C(=C(/CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | [C] [C] [/C] [=Branch1] [P] [=C] [Branch1] [Ring1] [/C] [C] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1] | RGLYKWWBQGJZGM-ISLYRVAYSA-N | 268.359985 | small_molecule | [
"Apstil",
"Diethylstilbestrol",
"Dietilestilbestrol",
"Distilbene",
"NSC-3070",
"Stilbestro",
"Stilbestrol",
"Stilbetin",
"Stilboesterol",
"Tampovagan"
] | [
"G03CB02",
"G03CC05",
"L02AA01"
] | [
"CHEMBL206"
] | CHEMBL411 | 875 | 1,973 | false | Neoplasms; Prostatic Neoplasms, Castration-Resistant | Estrogen receptor alpha agonist | ||
MECAMYLAMINE | MECAMYLAMINE | 0 | 1 | 0 | CNC1(C)C2CCC(C2)C1(C)C | [C] [N] [C] [Branch1] [C] [C] [C] [C] [C] [C] [Branch1] [Ring2] [C] [Ring1] [Branch1] [C] [Ring1] [Branch2] [Branch1] [C] [C] [C] | IMYZQPCYWPFTAG-UHFFFAOYSA-N | 167.300003 | small_molecule | [
"Mecamilamina",
"Mecamylamine"
] | [
"C02BB01"
] | [] | CHEMBL267936 | 1646 | 1,956 | false | Hypertension; Macular Degeneration; Tobacco Use Disorder; Autistic Disorder; Depressive Disorder, Major | |||
PHENYTOIN | PHENYTOIN | 0 | 1 | 0 | O=C1NC(=O)C(C2=CC=CC=C2)(C2=CC=CC=C2)N1 | [O] [=C] [N] [C] [=Branch1] [C] [=O] [C] [Branch1] [=Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [Branch1] [=Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [Ring2] [Ring1] [C] | CXOFVDLJLONNDW-UHFFFAOYSA-N | 252.270004 | small_molecule | [
"Dilabid",
"Dilantin",
"Dilantin-125",
"Dilantin-30",
"Diphenylhydantoin",
"Epamin",
"Fenitoina",
"Hydantol",
"Lepitoin",
"NSC-8722",
"Phentytoin",
"Phenytoin",
"PHENYTOIN COMPONENT OF SM-88",
"Phenytoine",
"Phenytoinum",
"Zentropil"
] | [
"N03AB02",
"N03AB52"
] | [
"CHEMBL2331043"
] | CHEMBL16 | 2152 | 1,953 | false | Epilepsy; Seizures; Wounds and Injuries; Optic Neuritis; Cocaine-Related Disorders | Sodium channel alpha subunit blocker | ||
SIROLIMUS | SIROLIMUS | 0 | 1 | 0 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | [C] [O] [C@H1] [C] [C@@H1] [C] [C] [C@@H1] [Branch1] [C] [C] [C@@] [Branch1] [C] [O] [Branch1] [Ring2] [O] [Ring1] [Branch2] [C] [=Branch1] [C] [=O] [C] [=Branch1] [C] [=O] [N] [C] [C] [C] [C] [C@H1] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C@H1] [Branch2] [Ring1] [Branch1] [C@H1] [Branch1] [C] [C] [C] [C@@H1] [... | QFJCIRLUMZQUOT-HPLJOQBZSA-N | 914.190002 | small_molecule | [
"AY-22989",
"Fyarro",
"Hyftor",
"L04AA10",
"Npc-12g",
"NSC-226080",
"Rapalimus",
"Rapamune",
"(-)-rapamycin",
"Rapamycin",
"Sirolimus",
"Sirolimus component of nab-rapamycin rapamycin",
"SIROLIMUS COMPONENT OF SM-88",
"WY-090217"
] | [
"S01XA23",
"L04AH01",
"L01EG04"
] | [
"CHEMBL1902"
] | CHEMBL413 | 2446 | 1,999 | false | Precursor Cell Lymphoblastic Leukemia-Lymphoma; Kidney Diseases; Cardiovascular Abnormalities; Graft vs Host Disease; Diabetic Retinopathy | FK506-binding protein 1A inhibitor | ||
TACROLIMUS ANHYDROUS | TACROLIMUS ANHYDROUS | 0 | 1 | 0 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | [C] [=C] [C] [C@@H1] [/C] [=C] [Branch1] [C] [\C] [C] [C@H1] [Branch1] [C] [C] [C] [C@H1] [Branch1] [Ring1] [O] [C] [C@H1] [O] [C@@] [Branch1] [C] [O] [Branch2] [Branch1] [N] [C] [=Branch1] [C] [=O] [C] [=Branch1] [C] [=O] [N] [C] [C] [C] [C] [C@H1] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C@H1] [Branch2] [Ring1... | QJJXYPPXXYFBGM-LFZNUXCKSA-N | 804.030029 | small_molecule | [
"104987-11-3",
"Anhydrous tacrolimus",
"Fujimycin",
"Prograph",
"Tacro",
"Tacrolimus anhydrous",
"Tacrolimus, anhydrous",
"Tsukubaenolide"
] | [] | [] | CHEMBL269732 | 1,994 | false | Leukemia, Lymphocytic, Chronic, B-Cell; Carcinoma, Hepatocellular; Hodgkin Disease; Myelodysplastic Syndromes; Precursor Cell Lymphoblastic Leukemia-Lymphoma | ||||
CLOMIPRAMINE | CLOMIPRAMINE | 0 | 1 | 0 | CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 | [C] [N] [Branch1] [C] [C] [C] [C] [C] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [C] [C] [=C] [Ring1] [O] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] | GDLIGKIOYRNHDA-UHFFFAOYSA-N | 314.859985 | small_molecule | [
"3-chloro-iminodibenzyl",
"Anapramine",
"Chlorimipramine",
"Clomicalm",
"Clomipramina",
"Clomipramine",
"NSC-169865"
] | [
"N06AA04"
] | [] | CHEMBL415 | 701 | 1,989 | false | Obsessive-Compulsive Disorder; Anxiety; Dementia; Depressive Disorder; Schizophrenia | |||
METHOXSALEN | METHOXSALEN | 0 | 1 | 0 | COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 | [C] [O] [C] [=C] [O] [C] [=C] [C] [Ring1] [Branch1] [=C] [C] [=C] [Ring1] [=Branch2] [O] [C] [=Branch1] [C] [=O] [C] [=C] [Ring1] [#Branch1] | QXKHYNVANLEOEG-UHFFFAOYSA-N | 216.190002 | small_molecule | [
"8-methoxsalen",
"8-mop",
"Deltasoralen",
"Meladinine",
"Methoxsalen",
"METHOXSALEN COMPONENT OF SM-88",
"Metoxalen",
"NSC-45923",
"Oxsoralen",
"Oxsoralen-ultra",
"Oxypsoralen",
"Puvalen",
"Puvasoralen-8",
"Uvadex",
"Vitpso"
] | [
"D05BA02",
"D05AD02"
] | [
"CHEMBL2311221"
] | CHEMBL416 | 30 | 1,954 | false | Lymphoma; Mycosis Fungoides; Graft vs Host Disease; Crohn Disease; Arthritis, Rheumatoid | DNA inhibitor | ||
DICHLORPHENAMIDE | DICHLORPHENAMIDE | 0 | 1 | 0 | NS(=O)(=O)C1=CC(Cl)=C(Cl)C(S(N)(=O)=O)=C1 | [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [Branch1] [C] [Cl] [=C] [Branch1] [C] [Cl] [C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [=C] [Ring1] [N] | GJQPMPFPNINLKP-UHFFFAOYSA-N | 305.160004 | small_molecule | [
"Daranide",
"Dichlorphenamide",
"Diclofenamida",
"Diclofenamide",
"Keveyis",
"Oratrol"
] | [
"S01EC02"
] | [
"CHEMBL261"
] | CHEMBL17 | 864 | 1,958 | false | Myotonic Disorders; Hypokalemic Periodic Paralysis; Paralysis, Hyperkalemic Periodic; Glaucoma | Carbonic anhydrase I inhibitor | ||
ETHOXZOLAMIDE | ETHOXZOLAMIDE | 0 | 1 | 0 | CCOC1=CC2=C(C=C1)N=C(S(N)(=O)=O)S2 | [C] [C] [O] [C] [=C] [C] [=C] [Branch1] [Branch1] [C] [=C] [Ring1] [=Branch1] [N] [=C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [S] [Ring1] [O] | OUZWUKMCLIBBOG-UHFFFAOYSA-N | 258.320007 | small_molecule | [
"Cardrase",
"Ethamide",
"Ethoxzolamide",
"NSC-10679"
] | [] | [
"CHEMBL2095180"
] | CHEMBL18 | 1089 | 1,982 | false | Carbonic anhydrase inhibitor | |||
EPIRUBICIN | EPIRUBICIN | 0 | 1 | 0 | COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C(O)=C1C[C@@](O)(C(=O)CO)C[C@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1=C3O | [C] [O] [C] [=C] [C] [=Branch1] [C] [=O] [C] [=C] [Branch1] [=N] [C] [=Branch1] [C] [=O] [C] [Ring1] [Branch2] [=C] [C] [=C] [Ring1] [N] [C] [Branch1] [C] [O] [=C] [C] [C@@] [Branch1] [C] [O] [Branch1] [#Branch1] [C] [=Branch1] [C] [=O] [C] [O] [C] [C@H1] [Branch2] [Ring1] [Ring1] [O] [C@H1] [C] [C@H1] [Branch1] [C] [N... | AOJJSUZBOXZQNB-VTZDEGQISA-N | 543.530029 | small_molecule | [
"4'-epi-adriamycin",
"Epiadriamycin",
"Epidoxorubicin",
"Epirubicin",
"Epirubicina",
"Epirubicine",
"Farmorubicin",
"NSC-256942"
] | [
"L01DB03"
] | [] | CHEMBL417 | 1030 | 1,999 | false | Carcinoma, Hepatocellular; Lymphoma, Large B-Cell, Diffuse; Neoplasms, Germ Cell and Embryonal; Neoplasms; Pancreatic Neoplasms | |||
ACETAZOLAMIDE | ACETAZOLAMIDE | 0 | 1 | 0 | CC(=O)NC1=NN=C(S(N)(=O)=O)S1 | [C] [C] [=Branch1] [C] [=O] [N] [C] [=N] [N] [=C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [S] [Ring1] [=Branch2] | BZKPWHYZMXOIDC-UHFFFAOYSA-N | 222.25 | small_molecule | [
"Acetamox",
"Acetazolamida",
"Acetazolamide",
"Acetazolamidum",
"Atenezo",
"Defiltran",
"Diamox",
"Diamox sr",
"Didoc",
"Diuriwas",
"Donmox",
"Edemox",
"Eytazox",
"Glaupax",
"L 579486",
"Nephramide",
"NSC-145177",
"Phonurit"
] | [
"S01EC01"
] | [
"CHEMBL261"
] | CHEMBL20 | 56 | 1,953 | false | Kidney Diseases; Andersen Syndrome; Altitude Sickness; Heart Failure; Hypertension, Pulmonary | Carbonic anhydrase I inhibitor | ||
MAFENIDE | MAFENIDE | 0 | 1 | 0 | NCC1=CC=C(S(N)(=O)=O)C=C1 | [N] [C] [C] [=C] [C] [=C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [C] [=C] [Ring1] [#Branch2] | TYMRLRRVMHJFTF-UHFFFAOYSA-N | 186.240005 | small_molecule | [
"4-homosulfanilamide",
"D06BA03",
"Mafenida",
"Mafenide",
"NSC-34632",
"Sulfamylon"
] | [
"D06BA03"
] | [] | CHEMBL419 | 1624 | 1,969 | false | Osteomyelitis | |||
SULFANILAMIDE | SULFANILAMIDE | 0 | 1 | 0 | NC1=CC=C(S(N)(=O)=O)C=C1 | [N] [C] [=C] [C] [=C] [Branch1] [=Branch2] [S] [Branch1] [C] [N] [=Branch1] [C] [=O] [=O] [C] [=C] [Ring1] [#Branch2] | FDDDEECHVMSUSB-UHFFFAOYSA-N | 172.210007 | small_molecule | [
"Aniline-p-sulfonic amide",
"Avc",
"NSC-7618",
"P-aminobenzenesulfamide",
"P-aminobenzenesulfonamide",
"Prontosil i",
"Prontylin",
"Streptocid",
"Sulfamine",
"Sulfanilamida",
"Sulfanilamide",
"Sulfonamide",
"Sulphanilamidum"
] | [
"D06BA05",
"J01EB06"
] | [
"CHEMBL2364668"
] | CHEMBL21 | 2521 | 1,985 | false | Bacterial Infections | Bacterial dihydropteroate synthase inhibitor | ||
GUANABENZ | GUANABENZ | 0 | 1 | 0 | N=C(N)N/N=C/C1=C(Cl)C=CC=C1Cl | [N] [=C] [Branch1] [C] [N] [N] [/N] [=C] [/C] [=C] [Branch1] [C] [Cl] [C] [=C] [C] [=C] [Ring1] [#Branch1] [Cl] | WDZVGELJXXEGPV-YIXHJXPBSA-N | 231.089996 | small_molecule | [
"Guanabenz",
"Guanabenzo",
"NSC-68982",
"WY-8678"
] | [] | [] | CHEMBL420 | 3952 | 1,982 | false | Multiple Sclerosis, Relapsing-Remitting; Multiple Sclerosis | |||
TRIMETHOPRIM | TRIMETHOPRIM | 0 | 1 | 0 | COC1=C(OC)C(OC)=CC(CC2=C(N)N=C(N)N=C2)=C1 | [C] [O] [C] [=C] [Branch1] [Ring1] [O] [C] [C] [Branch1] [Ring1] [O] [C] [=C] [C] [Branch1] [S] [C] [C] [=C] [Branch1] [C] [N] [N] [=C] [Branch1] [C] [N] [N] [=C] [Ring1] [Branch2] [=C] [Ring2] [Ring1] [Ring1] | IEDVJHCEMCRBQM-UHFFFAOYSA-N | 290.320007 | small_molecule | [
"BW 56-72",
"BW-56-72",
"Infectotrimet",
"Ipral",
"Ledatrim",
"Monotrim",
"NIH-204",
"NSC-106568",
"Proloprim",
"Proloprin",
"Syraprim",
"TCMDC-125538",
"Tiempe",
"Trimethoprim",
"Trimethoprim component of bactrim",
"Trimethoprim component of bactrim ds",
"Trimethoprim component of b... | [
"J01EA01"
] | [
"CHEMBL2364669"
] | CHEMBL22 | 2755 | 1,973 | false | Infections; Neoplasms; Idiopathic Pulmonary Fibrosis; Malaria; Abscess | Bacterial dihydrofolate reductase inhibitor | ||
VERAPAMIL | VERAPAMIL | 0 | 1 | 0 | COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)C=C1 | [C] [O] [C] [=C] [Branch1] [Ring1] [O] [C] [C] [=C] [Branch2] [Ring2] [=Branch1] [C] [C] [N] [Branch1] [C] [C] [C] [C] [C] [C] [Branch1] [Ring1] [C] [#N] [Branch1] [P] [C] [=C] [C] [Branch1] [Ring1] [O] [C] [=C] [Branch1] [Ring1] [O] [C] [C] [=C] [Ring1] [#Branch2] [C] [Branch1] [C] [C] [C] [C] [=C] [Ring2] [Ring1] [#C... | SGTNSNPWRIOYBX-UHFFFAOYSA-N | 454.609985 | small_molecule | [
"CP-16,533-1",
"CP-165331",
"D-365",
"Iproveratril",
"NSC-272306NA",
"Verapamil",
"Verapamilo",
"Verapamil slow release"
] | [
"C08DA01",
"C08DA51"
] | [] | CHEMBL6966 | 2815 | 1,981 | false | Cardiovascular Diseases; Atrial Fibrillation; Osteoarthritis, Knee; Pain; Hodgkin Disease | |||
SULFASALAZINE | SULFASALAZINE | 0 | 1 | 0 | O=C(O)C1=C(O)C=CC(/N=N/C2=CC=C(S(=O)(=O)NC3=CC=CC=N3)C=C2)=C1 | [O] [=C] [Branch1] [C] [O] [C] [=C] [Branch1] [C] [O] [C] [=C] [C] [Branch2] [Ring1] [=N] [/N] [=N] [/C] [=C] [C] [=C] [Branch1] [P] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [C] [=N] [Ring1] [=Branch1] [C] [=C] [Ring1] [S] [=C] [Ring2] [Ring1] [=Branch2] | NCEXYHBECQHGNR-QZQOTICOSA-N | 398.399994 | small_molecule | [
"Azulfidine",
"Azulfidine en-tabs",
"Benzosulfa",
"Colizine",
"NSC-203730",
"NSC-667219",
"Salazopyrin",
"Salazopyrin e.c.",
"Salazopyrin-en",
"Salazosulfapyridine",
"Salicylazosulfapyridine",
"S.a.s.-500",
"SAS-500",
"Sulfasalazina",
"Sulfasalazine",
"Sulfasalazinum",
"Sulfasalazopy... | [
"A07EC01"
] | [
"CHEMBL215"
] | CHEMBL421 | 2525 | 1,950 | false | Spondylitis, Ankylosing; Peripheral Nervous System Diseases; Arthritis, Rheumatoid; Osteomyelitis; Nausea | Arachidonate 5-lipoxygenase inhibitor | ||
DILTIAZEM | DILTIAZEM | 0 | 1 | 0 | COC1=CC=C([C@@H]2SC3=CC=CC=C3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)C=C1 | [C] [O] [C] [=C] [C] [=C] [Branch2] [Ring2] [C] [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] [C] [=C] [Ring2] [Ring1] [O] | HSUGRBWQSSZJOP-RTWAWAEBSA-N | 414.529999 | small_molecule | [
"Diltiazem",
"Diltiazem extended release",
"Ditiaz",
"Surazem"
] | [
"C05AE03",
"C08DB01"
] | [] | CHEMBL23 | 897 | 1,982 | false | Metabolic Syndrome; Atrial Fibrillation; Cardiovascular Diseases; Hypertension; Cardiomyopathy, Hypertrophic | |||
ATENOLOL | ATENOLOL | 0 | 1 | 0 | CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 | [C] [C] [Branch1] [C] [C] [N] [C] [C] [Branch1] [C] [O] [C] [O] [C] [=C] [C] [=C] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [N] [=O] [C] [=C] [Ring1] [#Branch2] | METKIMKYRPQLGS-UHFFFAOYSA-N | 266.339996 | small_molecule | [
"Antipressan",
"Atenamin",
"Atenix-100",
"Atenix-25",
"Atenix-50",
"Atenolol",
"Atenolol component of polycap",
"Atenolol component of tenoretic",
"Atenololum",
"Betacard",
"C07AB03",
"Corotenol",
"Duraatenolol",
"Ibinolo",
"ICI 66,082",
"ICI 66082",
"ICI-66082",
"Juvental",
"Ken... | [
"C07AB03"
] | [
"CHEMBL213"
] | CHEMBL24 | 255 | 1,981 | false | Angina Pectoris; Hypertension; Myocardial Infarction; Heart Diseases; Cardiovascular Diseases | Beta-1 adrenergic receptor antagonist | ||
ASPIRIN | ASPIRIN | 0 | 1 | 0 | CC(=O)OC1=CC=CC=C1C(=O)O | [C] [C] [=Branch1] [C] [=O] [O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [O] | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | 180.160004 | small_molecule | [
"8-hour bayer",
"Acetosalic acid",
"Acetylsalic acid",
"Acetyl salicylate",
"Acetylsalicylic acid",
"Acetylsalicylic acid (who-ip)",
"Acetylsalicylicum acidum",
"Acidum acetylsalicylicum",
"Acidum acetylsalicylicum (who-ip)",
"Alka rapid",
"Anadin all night",
"Angettes 75",
"Aspirin",
"Asp... | [
"B01AC06",
"N02BA01",
"N02BA51",
"A01AD05",
"N02BA71"
] | [
"CHEMBL2094253"
] | CHEMBL25 | 74 | 1,950 | false | Atrial Fibrillation; Duodenal Ulcer; Fever; Hypertension; Peripheral Arterial Disease | Cyclooxygenase inhibitor | ||
TRIFLUOPERAZINE | TRIFLUOPERAZINE | 0 | 1 | 0 | CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C(F)(F)F)C=C3)CC1 | [C] [N] [C] [C] [N] [Branch2] [Ring2] [C] [C] [C] [C] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [S] [C] [=C] [Ring1] [#Branch2] [C] [=C] [Branch1] [=Branch2] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [C] [=C] [Ring1] [#Branch2] [C] [C] [Ring2] [Ring1] [O] | ZEWQUBUPAILYHI-UHFFFAOYSA-N | 407.51001 | small_molecule | [
"Amylozine",
"Apo-trifluoperazine",
"Flurazine",
"NSC-17474",
"NSC-46061",
"RP-7623",
"Stelazine",
"Stelazine fte",
"Trifluoperazina",
"Trifluoperazine"
] | [
"N05AB06"
] | [] | CHEMBL422 | 2740 | 1,959 | false | Psychotic Disorders; Anemia, Diamond-Blackfan | |||
BETAXOLOL | BETAXOLOL | 0 | 1 | 0 | CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 | [C] [C] [Branch1] [C] [C] [N] [C] [C] [Branch1] [C] [O] [C] [O] [C] [=C] [C] [=C] [Branch1] [#Branch2] [C] [C] [O] [C] [C] [C] [C] [Ring1] [Ring1] [C] [=C] [Ring1] [=N] | NWIUTZDMDHAVTP-UHFFFAOYSA-N | 307.429993 | small_molecule | [
"ALO-140102 FREE BASE",
"Betaxolol",
"Betoptic",
"Betoptic susp",
"Kerledex",
"SL-7521210 FREE BASE"
] | [
"S01ED52",
"C07AB05",
"S01ED02"
] | [] | CHEMBL423 | 356 | 1,985 | false | Cardiovascular Diseases; Glaucoma, Open-Angle; Ocular Hypertension; Glaucoma | |||
OLSALAZINE | OLSALAZINE | 0 | 1 | 0 | O=C(O)C1=C(O)C=CC(/N=N/C2=CC(C(=O)O)=C(O)C=C2)=C1 | [O] [=C] [Branch1] [C] [O] [C] [=C] [Branch1] [C] [O] [C] [=C] [C] [Branch2] [Ring1] [Branch1] [/N] [=N] [/C] [=C] [C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch2] [=C] [Ring2] [Ring1] [Ring1] | QQBDLJCYGRGAKP-FOCLMDBBSA-N | 302.23999 | small_molecule | [
"C. i. mordant yellow 5",
"Olsalazina",
"Olsalazine"
] | [
"A07EC03"
] | [] | CHEMBL425 | 1,990 | false | Spondylitis, Ankylosing | ||||
PROPRANOLOL | PROPRANOLOL | 0 | 1 | 0 | CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 | [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] | AQHHHDLHHXJYJD-UHFFFAOYSA-N | 259.350006 | small_molecule | [
"AY-64043-",
"Betalong",
".beta.-propranolol",
"Dl-propranolol",
"Euprovasin",
"Inderide-40/25",
"Inderide-80/25",
"Propranolol",
"Proprasylyt",
"Reducor"
] | [
"C07AA05"
] | [] | CHEMBL27 | 2303 | 1,967 | false | Carcinoma, Hepatocellular; Cardiovascular Diseases; Pulmonary Disease, Chronic Obstructive; Hypertension; Wounds and Injuries | |||
PRACTOLOL | PRACTOLOL | 0 | 1 | 0 | CC(=O)NC1=CC=C(OCC(O)CNC(C)C)C=C1 | [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] [=C] [Ring1] [#C] | DURULFYMVIFBIR-UHFFFAOYSA-N | 266.339996 | small_molecule | [
"AY-21,011",
"AY-21011",
"Dalzic",
"Eraldin",
"I.C.I. 50,172",
"I.C.I.-50,172",
"ICI-50172",
"Practolol"
] | [
"C07AB01"
] | [
"CHEMBL213"
] | CHEMBL6995 | 0 | true | Cardiovascular Diseases | Beta-1 adrenergic receptor inhibitor | |||
MECHLORETHAMINE | MECHLORETHAMINE | 0 | 1 | 0 | CN(CCCl)CCCl | [C] [N] [Branch1] [Ring2] [C] [C] [Cl] [C] [C] [Cl] | HAWPXGHAZFHHAD-UHFFFAOYSA-N | 156.059998 | small_molecule | [
"Chlorethazine",
"Chlormethine",
"Clormetina",
"Ledaga",
"Mechlorethamine",
"Nitrogen mustard (hn 2)",
"NSC-10107",
"NSC-128663",
"NSC-757087"
] | [
"L01AA05"
] | [
"CHEMBL2311221"
] | CHEMBL427 | 1647 | 1,949 | false | Hodgkin Disease; Lymphoma; Mycosis Fungoides; Neoplasms; Lichen Planus | DNA inhibitor | ||
PENICILLIN G | PENICILLIN G | 0 | 1 | 0 | CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O | [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] | JGSARLDLIJGVTE-MBNYWOFBSA-N | 334.399994 | small_molecule | [
"Bencilpenicilina",
"Benzyl penicillin",
"Benzylpenicillin",
"Benzylpenicilline",
"Crystapen g",
"J01CE01",
"NSC-193396",
"Penicillin g"
] | [
"J01CE01",
"S01AA14"
] | [] | CHEMBL29 | 2082 | 1,947 | false | Osteomyelitis; Rheumatic Heart Disease; Syphilis; Bacterial Infections; Eye Infections | |||
TROVAFLOXACIN | TROVAFLOXACIN | 0 | 1 | 0 | N[C@@H]1[C@H]2CN(C3=NC4=C(C=C3F)C(=O)C(C(=O)O)=CN4C3=C(F)C=C(F)C=C3)C[C@@H]12 | [N] [C@@H1] [C@H1] [C] [N] [Branch2] [Ring2] [#Branch2] [C] [=N] [C] [=C] [Branch1] [=Branch1] [C] [=C] [Ring1] [=Branch1] [F] [C] [=Branch1] [C] [=O] [C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [=C] [N] [Ring1] [=N] [C] [=C] [Branch1] [C] [F] [C] [=C] [Branch1] [C] [F] [C] [=C] [Ring1] [Branch2] [C] [C@@H1] [... | WVPSKSLAZQPAKQ-CDMJZVDBSA-N | 416.359985 | small_molecule | [
"CP-99219",
"Trovafloxacin",
"Trovafloxacine",
"Trovafloxacino",
"Trovan",
"Turvel"
] | [
"J01MA13"
] | [
"CHEMBL2363076"
] | CHEMBL428 | 2777 | 1,997 | true | Osteomyelitis; Bacterial Infections | Topoisomerase IV inhibitor | ||
CIMETIDINE | CIMETIDINE | 0 | 1 | 0 | CN/C(=N\CCSCC1=C(C)NC=N1)NC#N | [C] [N] [/C] [=Branch1] [S] [=N] [\C] [C] [S] [C] [C] [=C] [Branch1] [C] [C] [N] [C] [=N] [Ring1] [=Branch1] [N] [C] [#N] | AQIXAKUUQRKLND-UHFFFAOYSA-N | 252.350006 | small_molecule | [
"Acid-eze",
"Aciloc",
"Acinil",
"Acitak 200",
"Acitak 400",
"Acitak 800",
"Brumetadina",
"Brumetidina",
"Cimal",
"Cimetidina",
"Cimetidine",
"Cimetidinum",
"Dyspamet",
"Galenamet",
"Gastromet",
"Kentamet",
"NSC-335308",
"Peptimax 200",
"Peptimax 400",
"Peptimax 800",
"SKF-923... | [
"A02BA51",
"A02BA01"
] | [
"CHEMBL1941"
] | CHEMBL30 | 645 | 1,977 | false | Gastroesophageal Reflux; Peptic Ulcer; Hemorrhage; Gastrointestinal Hemorrhage; Pulmonary Disease, Chronic Obstructive | Histamine H2 receptor antagonist | ||
GATIFLOXACIN | GATIFLOXACIN | 0 | 1 | 0 | COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O | [C] [O] [C] [=C] [Branch1] [N] [N] [C] [C] [N] [C] [Branch1] [C] [C] [C] [Ring1] [#Branch1] [C] [Branch1] [C] [F] [=C] [C] [=C] [Ring1] [=C] [N] [Branch1] [=Branch1] [C] [C] [C] [Ring1] [Ring1] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [Ring1] [N] [=O] | XUBOMFCQGDBHNK-UHFFFAOYSA-N | 375.399994 | small_molecule | [
"AM-1155",
"BMS-206584-01",
"BMS-20658401",
"Gatiflo",
"Gatifloxacin",
"Gatifloxacin anhydrous",
"Gatifloxacine",
"Gatifloxacin hydrate",
"Gatifloxacino",
"Gatifloxacin (sesquihydrate)",
"Gatifloxacin sesquihydrate",
"NSC-758701",
"PD-135432",
"Tequin",
"Zymar",
"Zymaxid",
"Zymer"
] | [
"S01AE06",
"J01MA16"
] | [
"CHEMBL2311225"
] | CHEMBL31 | 1280 | 1,999 | true | Conjunctivitis, Bacterial; Osteomyelitis; Infections; Eye Infections; Bacterial Infections | DNA gyrase inhibitor | ||
LABETALOL | LABETALOL | 0 | 1 | 0 | CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 | [C] [C] [Branch1] [O] [C] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [C] [C] [Branch1] [C] [O] [C] [=C] [C] [Branch1] [=Branch1] [C] [Branch1] [C] [N] [=O] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch2] | SGUAFYQXFOLMHL-UHFFFAOYSA-N | 328.410004 | small_molecule | [
"AH-5158A FREE BASE",
"Ibidomide",
"Labetalol",
"Normozide",
"SCH-15719W FREE BASE"
] | [
"C07AG01"
] | [] | CHEMBL429 | 1531 | 1,984 | false | Cardiovascular Diseases; Hypertension; Pre-Eclampsia; Stroke; Cocaine-Related Disorders | |||
MOXIFLOXACIN | MOXIFLOXACIN | 0 | 1 | 0 | COC1=C(N2C[C@@H]3CCCN[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O | [C] [O] [C] [=C] [Branch1] [=C] [N] [C] [C@@H1] [C] [C] [C] [N] [C@@H1] [Ring1] [=Branch1] [C] [Ring1] [=Branch2] [C] [Branch1] [C] [F] [=C] [C] [=C] [Ring1] [S] [N] [Branch1] [=Branch1] [C] [C] [C] [Ring1] [Ring1] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [Ring1] [N] [=O] | FABPRXSRWADJSP-MEDUHNTESA-N | 401.440002 | small_molecule | [
"Avelox",
"Avelox i.v.",
"Avelox iv",
"Moxifloxacin",
"Moxifloxacine",
"Moxifloxacino",
"Zimoxin"
] | [
"J01MA14",
"S01AE07"
] | [] | CHEMBL32 | 1854 | 1,999 | false | Diabetes Mellitus; Acute Coronary Syndrome; Pulmonary Disease, Chronic Obstructive; Infections; Hepatitis C | |||
LEVOFLOXACIN ANHYDROUS | LEVOFLOXACIN ANHYDROUS | 0 | 1 | 0 | C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(=O)O)C3=O | [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] [Ring1] [=C] [N] [Ring2] [Ring1] [C] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [Ring1] [=Branch2] [=O] | GSDSWSVVBLHKDQ-JTQLQIEISA-N | 361.369995 | small_molecule | [
"Levofloxacin (anhydrous)",
"Levofloxacin anhydrous",
"Levofloxacine (anhydrous)",
"Levofloxacino (anhydrous)",
"NSC-758709",
"Ofloxacin s-(-)-form"
] | [] | [] | CHEMBL33 | 1569 | 1,996 | false | Infections; Osteomyelitis; Urinary Bladder, Overactive; Tuberculosis | |||
GEMIFLOXACIN | GEMIFLOXACIN | 0 | 1 | 0 | CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1CN | [C] [O] [/N] [=C] [\C] [N] [Branch2] [Ring1] [P] [C] [=N] [C] [=C] [Branch1] [=Branch1] [C] [=C] [Ring1] [=Branch1] [F] [C] [=Branch1] [C] [=O] [C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [=C] [N] [Ring1] [=N] [C] [C] [C] [Ring1] [Ring1] [C] [C] [Ring2] [Ring1] [#Branch1] [C] [N] | ZRCVYEYHRGVLOC-HYARGMPZSA-N | 389.390015 | small_molecule | [
"Factiv",
"Gemifloxacin",
"Gemifloxacine",
"Gemifloxacino"
] | [
"J01MA15"
] | [] | CHEMBL430 | 1286 | 2,003 | false | Rhinoscleroma; Helicobacter Infections; Bacterial Infections; Peritonitis; Hypoglycemia | |||
SPIRAPRIL | SPIRAPRIL | 0 | 1 | 0 | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 | [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] [Branch1] [#Branch2] [C] [C@H1] [Ring1] [Branch1] [C] [=Branch1] [C] [=O] [O] [S] [C] [C] [S] [Ring1] [#Branch2] | HRWCVUIFMSZDJS-SZMVWBNQSA-N | 466.630005 | small_molecule | [
"Espirapril",
"Spirapril"
] | [
"C09AA11"
] | [] | CHEMBL431 | 2474 | 1,994 | false | Cardiovascular Diseases | |||
VALPROATE SODIUM | VALPROATE SODIUM | 0 | 1 | 0 | CCCC(CCC)C(=O)[O-].[Na+] | [C] [C] [C] [C] [Branch1] [Ring2] [C] [C] [C] [C] [=Branch1] [C] [=O] [O-1].[Na+1] | AEQFSUDEHCCHBT-UHFFFAOYSA-M | 166.199997 | small_molecule | [
"A-44090",
"ABBOTT 44090",
"ABBOTT-44090",
"Delepsine",
"Depacon",
"Depakine",
"Epilim",
"Epilim 200",
"Epilim 500",
"Epilim chrono 200",
"Epilim chrono 300",
"Epilim chrono 500",
"Epilim chronosphere",
"Epilim iv",
"Episenta",
"Kentilim",
"KW-6066N",
"Natrii valproas",
"NSC-7326... | [] | [
"CHEMBL1911"
] | CHEMBL433 | 1,996 | false | Epilepsy; Seizures; Neuralgia; Status Epilepticus; Myelodysplastic Syndromes | Succinate semialdehyde dehydrogenase inhibitor | |||
ISOPROTERENOL | ISOPROTERENOL | 0 | 1 | 0 | CC(C)NCC(O)C1=CC(O)=C(O)C=C1 | [C] [C] [Branch1] [C] [C] [N] [C] [C] [Branch1] [C] [O] [C] [=C] [C] [Branch1] [C] [O] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [Branch2] | JWZZKOKVBUJMES-UHFFFAOYSA-N | 211.259995 | small_molecule | [
"A-21",
"Aleudrin",
"Aludrine",
"Asiprenol",
"Asmalar",
"Assiprenol",
"Bellasthman",
"Isonorin",
"Isoprenalina",
"Isoprenaline",
"Isopropydrin",
"Isoproterenol",
"Isoproterenol dl-form",
"Isorenin",
"Isupren",
"Neodrenal",
"Neo-epinine",
"Novodrin",
"NSC-33791",
"NSC-9975",
"... | [
"C01CA02",
"R03CB51",
"R03AB02",
"R03CB01"
] | [] | CHEMBL434 | 1499 | 1,956 | false | Atrial Fibrillation; Cardiovascular Diseases; Lipoma; Lung Diseases, Obstructive; Hypotension, Orthostatic | |||
HYDROCHLOROTHIAZIDE | HYDROCHLOROTHIAZIDE | 0 | 1 | 0 | NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O | [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [=Branch1] [C] [=C] [Ring1] [=Branch1] [Cl] [N] [C] [N] [S] [Ring1] [=Branch2] [=Branch1] [C] [=O] [=O] | JZUFKLXOESDKRF-UHFFFAOYSA-N | 297.75 | small_molecule | [
"Apo-hydro",
"Apresazide",
"Carozide",
"Chlorosulthiadil",
"Copalia-hct",
"Dafiro-hct",
"Dihydrochlorurite",
"Esidrex",
"Esidrix",
"Exforge-hct",
"Hidroclorotiazida",
"Hidrotiazida",
"Hydrochlorothiaizide",
"Hydrochlorothiazide",
"Hydrochlorothiazide component of accuretic",
"Hydrochlo... | [
"C03AX01",
"C03AA03"
] | [
"CHEMBL1876"
] | CHEMBL435 | 1385 | 1,959 | false | Hypertension; Cardiovascular Diseases; Kidney Failure, Chronic; Heart Failure; Liver Cirrhosis | Thiazide-sensitive sodium-chloride cotransporter inhibitor | ||
FUROSEMIDE | FUROSEMIDE | 0 | 1 | 0 | NS(=O)(=O)C1=CC(C(=O)O)=C(NCC2=CC=CO2)C=C1Cl | [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [=C] [Branch1] [#Branch2] [N] [C] [C] [=C] [C] [=C] [O] [Ring1] [Branch1] [C] [=C] [Ring1] [S] [Cl] | ZZUFCTLCJUWOSV-UHFFFAOYSA-N | 330.75 | small_molecule | [
"Aluzine 20",
"Aluzine 40",
"Aluzine 500",
"Aquamed",
"Diuresal",
"Dryptal",
"Froop",
"Frumax",
"Frumil",
"Frusemide",
"Frusetic",
"Frusid",
"Frusol",
"Furoscix",
"Furosemida",
"Furosemide",
"Furosemidum",
"Hydroled",
"Lasix",
"Lasix ret",
"LB-502",
"Logirene",
"Marsemide... | [
"C03CA01"
] | [
"CHEMBL1874"
] | CHEMBL35 | 1258 | 1,966 | false | Heart Failure; Lung Diseases; Pulmonary Embolism; Cardiovascular Diseases; Bronchiolitis | Sodium-(potassium)-chloride cotransporter 2 inhibitor | ||
PYRIMETHAMINE | PYRIMETHAMINE | 0 | 1 | 0 | CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 | [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] | WKSAUQYGYAYLPV-UHFFFAOYSA-N | 248.720001 | small_molecule | [
"Chloridine",
"Daraprim",
"GNF-PF-5586",
"Malacide",
"NSC-3061",
"Pirimetamina",
"Pyrimethamine",
"Pyrimethamine component of fansidar",
"Pyrimethaminum",
"RP-4753",
"TCMDC-123831",
"TCMDC-125860",
"WR-2978"
] | [
"P01BD01",
"P01BD51"
] | [
"CHEMBL1939"
] | CHEMBL36 | 2332 | 1,953 | false | Amyotrophic Lateral Sclerosis; Pregnancy; Leukemia, Lymphocytic, Chronic, B-Cell; Myelodysplastic Syndromes; Malaria | Dihydrofolate reductase inhibitor | ||
TOLRESTAT | TOLRESTAT | 0 | 1 | 0 | COC1=C(C(F)(F)F)C2=CC=CC(C(=S)N(C)CC(=O)O)=C2C=C1 | [C] [O] [C] [=C] [Branch1] [=Branch2] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [C] [=C] [C] [=C] [C] [Branch1] [#C] [C] [=Branch1] [C] [=S] [N] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [O] [=C] [Ring1] [=C] [C] [=C] [Ring2] [Ring1] [=Branch1] | LUBHDINQXIHVLS-UHFFFAOYSA-N | 357.350006 | small_molecule | [
"Alderase",
"Alredase",
"AY-27,773",
"AY-27773",
"Tolrestat"
] | [
"A10XA01"
] | [
"CHEMBL1900"
] | CHEMBL436 | 1,989 | true | Diabetes Mellitus | Aldose reductase inhibitor | |||
SULFATHIAZOLE | SULFATHIAZOLE | 0 | 1 | 0 | NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1 | [N] [C] [=C] [C] [=C] [Branch1] [S] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [N] [C] [=N] [C] [=C] [S] [Ring1] [Branch1] [C] [=C] [Ring1] [#C] | JNMRHUJNCSQMMB-UHFFFAOYSA-N | 255.320007 | small_molecule | [
"NSC-31812",
"NSC-683531",
"Sulfathiazol",
"Sulfathiazole",
"Sulfathiazole component of gyne-sulf",
"Sulfathiazole component of sultrin",
"Sulfathiazole component of trysul",
"Sulfathiazole component of vagilia",
"Sulfathiazole (triple sulfa)",
"Sulfathiazole (triple sulfa) component of sultrin",
... | [
"D06BA02",
"J01EB07"
] | [
"CHEMBL2364668"
] | CHEMBL437 | 2527 | 1,945 | true | Bacterial Infections | Bacterial dihydropteroate synthase inhibitor | ||
SULFAMERAZINE | SULFAMERAZINE | 0 | 1 | 0 | CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1 | [C] [C] [=N] [C] [Branch2] [Ring1] [Ring2] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [N] [C] [=C] [Ring1] [#Branch1] [=N] [C] [=C] [Ring1] [P] | QPPBRPIAZZHUNT-UHFFFAOYSA-N | 264.309998 | small_molecule | [
"Mesulfa",
"Methypyrimal",
"NSC-27259",
"Sulfamerazina",
"Sulfamerazine",
"Sulfamerazine component of lantrisul",
"Sulfamerazine component of neotrizine",
"Sulfamerazine component of sulfaloid",
"Sulfamerazine component of sulfonamides duplex",
"Sulfamerazine component of sulfose",
"Sulfamerazin... | [
"D06BA06",
"J01ED07"
] | [
"CHEMBL2364668"
] | CHEMBL438 | 2510 | 1,982 | true | Bacterial Infections | Bacterial dihydropteroate synthase inhibitor | ||
SULFADIAZINE | SULFADIAZINE | 0 | 1 | 0 | NC1=CC=C(S(=O)(=O)NC2=NC=CC=N2)C=C1 | [N] [C] [=C] [C] [=C] [Branch1] [P] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [N] [C] [=N] [C] [=C] [C] [=N] [Ring1] [=Branch1] [C] [=C] [Ring1] [S] | SEEPANYCNGTZFQ-UHFFFAOYSA-N | 250.279999 | small_molecule | [
"Coco-diazine",
"Diazyl",
"NSC-35600",
"Sulfadiazina",
"Sulfadiazine",
"Sulfadiazine component of lantrisul",
"Sulfadiazine component of neotrizine",
"Sulfadiazine component of sulfaloid",
"Sulfadiazine component of sulfonamides duplex",
"Sulfadiazine component of sulfose",
"Sulfadiazine compone... | [
"J01EC02"
] | [
"CHEMBL2364668"
] | CHEMBL439 | 2500 | 1,941 | false | Osteomyelitis; Toxoplasmosis, Cerebral; Toxoplasmosis, Congenital; Burns; Bacterial Infections | Bacterial dihydropteroate synthase inhibitor | ||
THIAMYLAL | THIAMYLAL | 0 | 1 | 0 | C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O | [C] [=C] [C] [C] [Branch1] [Branch2] [C] [Branch1] [C] [C] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=S] [N] [C] [Ring1] [=N] [=O] | XLOMZPUITCYLMJ-UHFFFAOYSA-N | 254.350006 | small_molecule | [
"NSC-120815",
"Thiamylal"
] | [] | [] | CHEMBL440 | 2626 | 1,982 | false | ||||
THIOPENTAL | THIOPENTAL | 0 | 1 | 0 | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | [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] | IUJDSEJGGMCXSG-UHFFFAOYSA-N | 242.339996 | small_molecule | [
"Thiopental",
"Thiopental ciii"
] | [
"N01AF03",
"N05CA19"
] | [] | CHEMBL441 | 2633 | 1,982 | false | Shock, Septic; Status Epilepticus; Strabismus; Brain Injuries | |||
ERGOTAMINE | ERGOTAMINE | 0 | 1 | 0 | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C=C2C3=C4C(=CNC4=CC=C3)C[C@H]21 | [C] [N] [C] [C@H1] [Branch2] [Ring2] [#C] [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] ... | XCGSFFUVFURLIX-VFGNJEKYSA-N | 581.669983 | small_molecule | [
"Ergotamina",
"Ergotamine",
"NSC-95090"
] | [
"N02CA72",
"N02CA02",
"N02CA52"
] | [] | CHEMBL442 | 1043 | 1,948 | true | Hypotension, Orthostatic; Migraine Disorders | |||
TRETINOIN | TRETINOIN | 0 | 1 | 0 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | [C] [C] [=C] [Branch2] [Ring1] [Ring2] [/C] [=C] [/C] [Branch1] [C] [C] [=C] [/C] [=C] [/C] [Branch1] [C] [C] [=C] [/C] [=Branch1] [C] [=O] [O] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C] [C] [C] [Ring2] [Ring1] [Branch1] | SHGAZHPCJJPHSC-YCNIQYBTSA-N | 300.440002 | small_molecule | [
"Aberel",
"Acticin",
"All-trans retinoic acid",
"All-trans-retinoic acid",
"Altreno",
"Atralin",
"Avita",
"Eudyna",
"Kerlocal",
"NSC-122758",
"Oristar rna",
"Renova",
"Retin a",
"Retin-a",
"Retin-a micro",
"Retin-a-micro",
"Retinoic acid",
"Tretinoin",
"Tretinoina",
"Tretinoin ... | [
"D10AD51",
"L01XF01",
"D10AD01"
] | [
"CHEMBL2363069"
] | CHEMBL38 | 2722 | 1,971 | false | Acne Vulgaris; Leukemia, Myeloid, Acute; Lymphoma; Neoplasms; Rosacea | Retinoic acid receptor agonist | ||
METHOHEXITAL | METHOHEXITAL | 0 | 1 | 0 | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O | [C] [=C] [C] [C] [Branch1] [=Branch2] [C] [Branch1] [C] [C] [C] [#C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [Branch1] [C] [C] [C] [Ring1] [#C] [=O] | NZXKDOXHBHYTKP-UHFFFAOYSA-N | 262.309998 | small_molecule | [
"Methohexital",
"Methohexital civ",
"Metohexital"
] | [
"N01AF01",
"N05CA15"
] | [] | CHEMBL7413 | 1748 | 1,960 | false | ||||
FLUOXETINE | FLUOXETINE | 0 | 1 | 0 | CNCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1 | [C] [N] [C] [C] [C] [Branch2] [Ring1] [Ring2] [O] [C] [=C] [C] [=C] [Branch1] [=Branch2] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [C] [=C] [Ring1] [#Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | 309.329987 | small_molecule | [
"Fluoxetina",
"Fluoxetine",
"Fluoxetin ratiopharm",
"Fluval",
"NSC-283480",
"NSC-758685",
"Symbyax"
] | [
"N06AB03"
] | [] | CHEMBL41 | 1209 | 1,987 | false | Stroke; Fibromyalgia; Autistic Disorder; Obsessive-Compulsive Disorder; Gastroesophageal Reflux | |||
SULFAMETHOXAZOLE | SULFAMETHOXAZOLE | 0 | 1 | 0 | CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 | [C] [C] [=C] [C] [Branch2] [Ring1] [Ring2] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [N] [C] [=C] [Ring1] [#Branch1] [=N] [O] [Ring1] [S] | JLKIGFTWXXRPMT-UHFFFAOYSA-N | 253.279999 | small_molecule | [
"Acetylsulfamethoxazole",
"Gantanol",
"Gantanol-ds",
"NSC-147832",
"RO 4-2130",
"RO-4-2130",
"Sinomin",
"STX-608",
"Sulfamethoxazole",
"Sulfamethoxazole component of azo gantanol",
"Sulfamethoxazole component of bactrim",
"Sulfamethoxazole component of bactrim ds",
"Sulfamethoxazole componen... | [
"J01EC01"
] | [
"CHEMBL2364668"
] | CHEMBL443 | 2514 | 1,973 | false | Infections; Neoplasms; Idiopathic Pulmonary Fibrosis; Malaria; Abscess | Bacterial dihydropteroate synthase inhibitor | ||
CLOZAPINE | CLOZAPINE | 0 | 1 | 0 | CN1CCN(C2=NC3=C(C=CC(Cl)=C3)NC3=CC=CC=C23)CC1 | [C] [N] [C] [C] [N] [Branch2] [Ring1] [O] [C] [=N] [C] [=C] [Branch1] [#Branch2] [C] [=C] [C] [Branch1] [C] [Cl] [=C] [Ring1] [#Branch1] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [S] [Ring1] [=Branch1] [C] [C] [Ring2] [Ring1] [=Branch1] | QZUDBNBUXVUHMW-UHFFFAOYSA-N | 326.829987 | small_molecule | [
"Clozapina",
"Clozapine",
"Clozapine (caraco)",
"Clozapine (clozaril)",
"Clozapine (fazaclo)",
"Clozapine (ivax)",
"Clozapine (mylan)",
"Clozapine resolution mixture",
"Clozapine (teva)",
"Clozapine (udl)",
"Clozapine (versacloz)",
"Clozaril",
"Fazaclo",
"Fazaclo odt",
"HF 1854",
"HF-1... | [
"N05AH02"
] | [
"CHEMBL224"
] | CHEMBL42 | 722 | 1,989 | false | Psychotic Disorders; Anxiety; Dementia; Developmental Disabilities; Depressive Disorder | Serotonin 2a (5-HT2a) receptor antagonist | ||
NORTRIPTYLINE | NORTRIPTYLINE | 0 | 1 | 0 | CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 | [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] | PHVGLTMQBUFIQQ-UHFFFAOYSA-N | 263.380005 | small_molecule | [
"Allegron",
"Aventyl",
"Desitriptilina",
"Lumbeck",
"Motipress",
"Motival",
"NCI-169453",
"Noramitriptyline",
"Nortrilen",
"Nortriptilina",
"Nortriptyline",
"NSC-757234",
"Sesaval"
] | [
"N06AA10"
] | [] | CHEMBL445 | 1971 | 1,964 | false | Irritable Bowel Syndrome; Tobacco Use Disorder; Psoriasis; Gastroesophageal Reflux; Anxiety | |||
SULFAMETHAZINE | SULFAMETHAZINE | 0 | 1 | 0 | CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 | [C] [C] [=C] [C] [Branch1] [C] [C] [=N] [C] [Branch2] [Ring1] [Ring2] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [N] [C] [=C] [Ring1] [#Branch1] [=N] [Ring2] [Ring1] [C] | ASWVTGNCAZCNNR-UHFFFAOYSA-N | 278.339996 | small_molecule | [
"BN-2409",
"NSC-67457",
"NSC-683529",
"Smz-med 454",
"Sulfadimerazine",
"Sulfadimethylpyrimidine",
"Sulfadimidina",
"Sulfadimidine",
"Sulfadimidinum",
"Sulfamethazine",
"Sulfamethazine component of lantrisul",
"Sulfamethazine component of neotrizine",
"Sulfamethazine component of sulfaloid",... | [
"J01EB03"
] | [
"CHEMBL2364668"
] | CHEMBL446 | 2502 | 1,949 | true | Bacterial Infections | Bacterial dihydropteroate synthase inhibitor | ||
SECOBARBITAL | SECOBARBITAL | 0 | 1 | 0 | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | [C] [=C] [C] [C] [Branch1] [Branch2] [C] [Branch1] [C] [C] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [=N] [=O] | KQPKPCNLIDLUMF-UHFFFAOYSA-N | 238.289993 | small_molecule | [
"Evronal",
"Hypotrol",
"Immenox",
"Meballymal",
"Quinalbarbital",
"(rs)-secobarbital",
"Secobarbital",
"Secobarbital cii",
"Secobarbital sodium free acid",
"Secobarbitone",
"Seconal",
"Somatarax"
] | [
"N05CA06"
] | [] | CHEMBL447 | 2428 | 1,950 | true | ||||
PENTOBARBITAL | PENTOBARBITAL | 0 | 1 | 0 | CCCC(C)C1(CC)C(=O)NC(=O)NC1=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] | WEXRUCMBJFQVBZ-UHFFFAOYSA-N | 226.279999 | small_molecule | [
"Nembutal",
"NSC-28708",
"Pentobarbital",
"Pentobarbital cii",
"Pentobarbitone"
] | [
"N05CA01"
] | [
"CHEMBL2093872"
] | CHEMBL448 | 2095 | 1,973 | true | Heart Diseases; Substance-Related Disorders; Status Epilepticus; Brain Injuries; Sleep Initiation and Maintenance Disorders | GABA-A receptor; anion channel positive allosteric modulator | ||
AMOBARBITAL | AMOBARBITAL | 0 | 1 | 0 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | [C] [C] [C] [Branch1] [Branch2] [C] [C] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [=N] [=O] | VIROVYVQCGLCII-UHFFFAOYSA-N | 226.279999 | small_molecule | [
"Amobarbital",
"Amobarbital cii",
"Amytal",
"Isomytal",
"NSC-10815"
] | [
"N05CA02"
] | [] | CHEMBL267894 | 184 | 0 | true | Osteoarthritis | Unknown | ||
BUTABARBITAL | BUTABARBITAL | 0 | 1 | 0 | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | [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] | ZRIHAIZYIMGOAB-UHFFFAOYSA-N | 212.25 | small_molecule | [
"Butabarbital",
"Butabarbital ciii",
"Butatab",
"Medarsed",
"Nilox",
"Secbutabarbital",
"Sec-butobarbitone",
"Unicelles"
] | [] | [] | CHEMBL449 | 439 | 1,939 | false | ||||
METHARBITAL | METHARBITAL | 0 | 1 | 0 | CCC1(CC)C(=O)NC(=O)N(C)C1=O | [C] [C] [C] [Branch1] [Ring1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [Branch1] [C] [C] [C] [Ring1] [O] [=O] | FWJKNZONDWOGMI-UHFFFAOYSA-N | 198.220001 | small_molecule | [
"Gemonil",
"Metarbital",
"Metharbital",
"Metharbital ciii",
"Metharbitone",
"NSC-27156"
] | [
"N03AA30"
] | [
"CHEMBL2093872"
] | CHEMBL450 | 1740 | 1,982 | false | Epilepsy | GABA-A receptor; anion channel positive allosteric modulator | ||
CHLORDIAZEPOXIDE | CHLORDIAZEPOXIDE | 0 | 1 | 0 | CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1 | [C] [N] [C] [=N] [C] [=C] [Branch1] [#Branch2] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [C] [Branch1] [=Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [=N+1] [Branch1] [C] [O-1] [C] [Ring2] [Ring1] [Ring1] | ANTSCNMPPGJYLG-UHFFFAOYSA-N | 299.76001 | small_molecule | [
"Chlordiazepoxide",
"Chlordiazepoxide civ",
"Chlordiazepoxide component of limbitrol",
"Chlordiazepoxide component of limbitrol ds",
"Chlordiazepoxide component of menrium",
"Clordiazepoxido",
"Librelease",
"Libritabs",
"Sarlib",
"Trakipeal",
"Zeisin"
] | [
"N05BA02"
] | [
"CHEMBL2093872"
] | CHEMBL451 | 594 | 1,960 | false | Anxiety; Substance Withdrawal Syndrome; Depressive Disorder, Major; Anxiety Disorders; Alcoholism | GABA-A receptor; anion channel positive allosteric modulator | ||
CLONAZEPAM | CLONAZEPAM | 0 | 1 | 0 | O=C1CN=C(C2=CC=CC=C2Cl)C2=C(C=CC([N+](=O)[O-])=C2)N1 | [O] [=C] [C] [N] [=C] [Branch1] [#Branch2] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [Cl] [C] [=C] [Branch1] [=C] [C] [=C] [C] [Branch1] [=Branch1] [N+1] [=Branch1] [C] [=O] [O-1] [=C] [Ring1] [=Branch2] [N] [Ring2] [Ring1] [Branch1] | DGBIGWXXNGSACT-UHFFFAOYSA-N | 315.720001 | small_molecule | [
"Clonazepam",
"Clonazepam civ",
"Klonopin",
"Klonopin rapidly disintegrating",
"NSC-179913",
"Ravotril",
"Rivatril",
"Rivotril",
"RO 5-4023",
"RO-5-4023",
"RO-54023"
] | [
"N03AE01"
] | [
"CHEMBL2093872"
] | CHEMBL452 | 703 | 1,975 | false | Neuralgia; Epilepsy; Pain; Panic Disorder; Anxiety | GABA-A receptor; anion channel positive allosteric modulator | ||
SULFISOXAZOLE | SULFISOXAZOLE | 0 | 1 | 0 | CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C | [C] [C] [=N] [O] [C] [Branch2] [Ring1] [Ring2] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [N] [C] [=C] [Ring1] [#Branch1] [=C] [Ring1] [S] [C] | NHUHCSRWZMLRLA-UHFFFAOYSA-N | 267.309998 | small_molecule | [
"Entusil",
"Eryzole",
"Gantrisin",
"Neazolin",
"NSC-13120",
"NSC-683536",
"Pediazole",
"Sosol",
"Soxazole",
"Sulfafurazol",
"Sulfafurazole",
"Sulfalar",
"Sulfisoxazole",
"Sulfisoxazole component of azo gantrisin",
"Sulphafurazole",
"Sulsoxin"
] | [
"J01EB05",
"S01AB02"
] | [
"CHEMBL2364668"
] | CHEMBL453 | 2529 | 1,971 | false | Osteomyelitis; Bacterial Infections; Eye Infections | Bacterial dihydropteroate synthase inhibitor | ||
BUTALBITAL | BUTALBITAL | 0 | 1 | 0 | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | [C] [=C] [C] [C] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [N] [=O] | UZVHFVZFNXBMQJ-UHFFFAOYSA-N | 224.259995 | small_molecule | [
"Alisobumal",
"Allylbarbituric acid",
"Butalbital",
"Butalbital ciii",
"Butalbital component of anoquan",
"Butalbital component of axotal",
"Butalbital component of bancap",
"Butalbital component of bucet",
"Butalbital component of butapap",
"Butalbital component of esgic",
"Butalbital component... | [] | [
"CHEMBL2093872"
] | CHEMBL454 | 441 | 1,983 | false | Migraine Disorders | GABA-A receptor; anion channel positive allosteric modulator | ||
SULFACETAMIDE | SULFACETAMIDE | 0 | 1 | 0 | CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 | [C] [C] [=Branch1] [C] [=O] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [N] [C] [=C] [Ring1] [#Branch1] | SKIVFJLNDNKQPD-UHFFFAOYSA-N | 214.25 | small_molecule | [
"Fml-s",
"NSC-63871",
"Sulfacetamida",
"Sulfacetamide",
"Sulfacetamide component of gyne-sulf",
"Sulfacetamide component of sultrin",
"Sulfacetamide component of trysul",
"Sulfacetamide component of vagilia",
"Sulfacetamide (triple sulfa)",
"Sulfacetamide (triple sulfa) component of sultrin",
"S... | [
"S01AB04",
"D10AF06"
] | [
"CHEMBL2364668"
] | CHEMBL455 | 2497 | 1,945 | false | Osteomyelitis; Acne Vulgaris; Eye Infections; Infections; Conjunctivitis | Bacterial dihydropteroate synthase inhibitor | ||
AMSACRINE | AMSACRINE | 0 | 1 | 0 | COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1 | [C] [O] [C] [=C] [Branch2] [Ring1] [=Branch1] [N] [C] [=C] [C] [=C] [C] [=C] [C] [Ring1] [=Branch1] [=N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=C] [Ring1] [=Branch1] [C] [=C] [C] [Branch1] [#Branch2] [N] [S] [Branch1] [C] [C] [=Branch1] [C] [=O] [=O] [=C] [Ring2] [Ring1] [#Branch2] | XCPGHVQEEXUHNC-UHFFFAOYSA-N | 393.470001 | small_molecule | [
"Acridinylanisidide",
"Amekrin",
"Amsacrina",
"Amsacrine",
"Amsidil",
"Amsidine",
"Amsidyl",
"CI-880",
"Lamasine",
"M-AMSA",
"NCI-249992",
"NSC-156303",
"NSC-249992",
"SN-11841",
"SN-21429"
] | [
"L01XX01"
] | [
"CHEMBL2094255"
] | CHEMBL43 | 1,987 | false | Neoplasms; Leukemia; Leukemia, Myeloid, Acute; Myelodysplastic Syndromes | DNA topoisomerase II inhibitor | |||
ETHACRYNIC ACID | ETHACRYNIC ACID | 0 | 1 | 0 | C=C(CC)C(=O)C1=C(Cl)C(Cl)=C(OCC(=O)O)C=C1 | [C] [=C] [Branch1] [Ring1] [C] [C] [C] [=Branch1] [C] [=O] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Branch1] [Branch2] [O] [C] [C] [=Branch1] [C] [=O] [O] [C] [=C] [Ring1] [=N] | AVOLMBLBETYQHX-UHFFFAOYSA-N | 303.140015 | small_molecule | [
"Acide etacrynique",
"Acido etacrinico",
"Edecrin",
"Etacrynic acid",
"Ethacrynate",
"Ethacrynic acid",
"Hydromedin",
"MK-595",
"NSC-624008",
"NSC-85791",
"Reomax"
] | [
"C03CC01"
] | [
"CHEMBL1874"
] | CHEMBL456 | 1071 | 1,967 | false | Cardiovascular Diseases; Urinary Bladder Neoplasms; Heart Failure; Fibrosis; Nephrotic Syndrome | Sodium-(potassium)-chloride cotransporter 2 inhibitor | ||
TICRYNAFEN | TICRYNAFEN | 0 | 1 | 0 | O=C(O)COC1=C(Cl)C(Cl)=C(C(=O)C2=CC=CS2)C=C1 | [O] [=C] [Branch1] [C] [O] [C] [O] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Branch1] [N] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [S] [Ring1] [Branch1] [C] [=C] [Ring1] [#C] | AGHANLSBXUWXTB-UHFFFAOYSA-N | 331.179993 | small_molecule | [
"Acide tienilique",
"Acido tienilico",
"Selacryn",
"SK&F 62698",
"SK&F-62698",
"Ticrynafen",
"Tienilic acid"
] | [
"C03CC02"
] | [] | CHEMBL267744 | 2658 | 1,979 | true | Cardiovascular Diseases | Unknown | ||
GEMFIBROZIL | GEMFIBROZIL | 0 | 1 | 0 | CC1=CC(OCCCC(C)(C)C(=O)O)=C(C)C=C1 | [C] [C] [=C] [C] [Branch1] [P] [O] [C] [C] [C] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [O] [=C] [Branch1] [C] [C] [C] [=C] [Ring1] [P] | HEMJJKBWTPKOJG-UHFFFAOYSA-N | 250.339996 | small_molecule | [
"CI-719",
"Emfib",
"Gemfibrozil",
"Gemfibrozilo",
"Lopid",
"NSC-757024"
] | [
"C10AB04"
] | [
"CHEMBL239"
] | CHEMBL457 | 1285 | 1,981 | false | Coronary Disease; Tobacco Use Disorder; Anemia; Cardiovascular Diseases; Smoking Cessation | Peroxisome proliferator-activated receptor alpha agonist | ||
MELATONIN | MELATONIN | 0 | 1 | 0 | COC1=CC2=C(C=C1)NC=C2CCNC(C)=O | [C] [O] [C] [=C] [C] [=C] [Branch1] [Branch1] [C] [=C] [Ring1] [=Branch1] [N] [C] [=C] [Ring1] [#Branch1] [C] [C] [N] [C] [Branch1] [C] [C] [=O] | DRLFMBDRBRZALE-UHFFFAOYSA-N | 232.279999 | small_molecule | [
"5-methoxy n-acetyl-tryptamine",
"BCI-049",
"Circadin",
"General nutrit",
"Health aid",
"Heidadouppi",
"Icenia",
"J5.258B",
"Life ext",
"Melapure",
"Melatol",
"Melatonin",
"Melatonine",
"Melatonin neurim",
"Melovine",
"Natrol",
"Nature's blend",
"Natures bounty",
"NSC-113928",
... | [
"N05CH01"
] | [
"CHEMBL2094268"
] | CHEMBL45 | 1672 | 2,007 | false | Sunburn; Substance Withdrawal Syndrome; Aortic Aneurysm; Metabolic Syndrome; Dermatitis, Atopic | Melatonin receptor agonist | ||
ONDANSETRON | ONDANSETRON | 0 | 1 | 0 | CC1=NC=CN1CC1CCC2=C(C1=O)C1=CC=CC=C1N2C | [C] [C] [=N] [C] [=C] [N] [Ring1] [Branch1] [C] [C] [C] [C] [C] [=C] [Branch1] [Branch1] [C] [Ring1] [=Branch1] [=O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [Ring1] [O] [C] | FELGMEQIXOGIFQ-UHFFFAOYSA-N | 293.369995 | small_molecule | [
"A04AA01",
"Desmethylondansetron",
"EUR-1025",
"GR-38032",
"NSC-757870",
"Ondansetron",
"Zofran odt",
"Zuplenz"
] | [
"A04AA01"
] | [
"CHEMBL1899"
] | CHEMBL46 | 1992 | 1,991 | false | Lecithin Cholesterol Acyltransferase Deficiency; Nausea; Obsessive-Compulsive Disorder; Postoperative Nausea and Vomiting; Cocaine-Related Disorders | Serotonin 3a (5-HT3a) receptor antagonist | ||
BUSPIRONE | BUSPIRONE | 0 | 1 | 0 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NC=CC=N2)CC1 | [O] [=C] [C] [C] [Branch1] [#Branch1] [C] [C] [C] [C] [Ring1] [Branch1] [C] [C] [=Branch1] [C] [=O] [N] [Ring1] [O] [C] [C] [C] [C] [N] [C] [C] [N] [Branch1] [=Branch2] [C] [=N] [C] [=C] [C] [=N] [Ring1] [=Branch1] [C] [C] [Ring1] [N] | QWCRAEMEVRGPNT-UHFFFAOYSA-N | 385.51001 | small_molecule | [
"BCI-024",
"Buspirona",
"Buspirone",
"Gen-buspirone"
] | [
"N05BE01"
] | [] | CHEMBL49 | 437 | 1,986 | false | Scleroderma, Systemic; Cocaine-Related Disorders; Child Development Disorders, Pervasive; Autistic Disorder; Attention Deficit Disorder with Hyperactivity | |||
METHYLDOPA | METHYLDOPA | 0 | 1 | 0 | C[C@](N)(CC1=CC(O)=C(O)C=C1)C(=O)O | [C] [C@] [Branch1] [C] [N] [Branch1] [S] [C] [C] [=C] [C] [Branch1] [C] [O] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [Branch2] [C] [=Branch1] [C] [=O] [O] | CJCSPKMFHVPWAR-JTQLQIEISA-N | 211.220001 | small_molecule | [
"Aldomet",
"(-)-.alpha.-methyldopa",
"Alpha-methyldopa",
".alpha.-methyl-l-dopa",
"Anhydrous methyldopa",
"BAYER-1440L",
"Dopamet",
"Dopegyt",
"J9.247I",
"L-.alpha.-methyldopa",
"Lederdopa",
"Medomet",
"Medopren",
"Metalpha 250",
"Metalpha 500",
"Methyldopa",
"Methyldopa anhydrous",
... | [
"C02AB01"
] | [
"CHEMBL2095158"
] | CHEMBL459 | 1762 | 1,962 | false | Pre-Eclampsia; Hypertension; Diabetes Mellitus, Type 1 | Adrenergic receptor alpha-2 agonist | ||
MOLINDONE | MOLINDONE | 0 | 1 | 0 | CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 | [C] [C] [C] [=C] [Branch1] [C] [C] [N] [C] [=C] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [C] [Branch1] [#Branch2] [C] [N] [C] [C] [O] [C] [C] [Ring1] [=Branch1] [C] [C] [Ring1] [=C] | KLPWJLBORRMFGK-UHFFFAOYSA-N | 276.380005 | small_molecule | [
"Molindona",
"Molindone",
"Spn-810"
] | [
"N05AE02"
] | [] | CHEMBL460 | 1830 | 1,974 | false | Psychotic Disorders; Attention Deficit Disorder with Hyperactivity | |||
APOMORPHINE | APOMORPHINE | 0 | 1 | 0 | CN1CCC2=C3C(=CC=C2)C2=C(C=CC(O)=C2O)C[C@H]31 | [C] [N] [C] [C] [C] [=C] [C] [=Branch1] [=Branch1] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=C] [Branch1] [O] [C] [=C] [C] [Branch1] [C] [O] [=C] [Ring1] [#Branch1] [O] [C] [C@H1] [Ring1] [#C] [Ring2] [Ring1] [Ring1] | VMWNQDUVQKEIOC-CYBMUJFWSA-N | 267.329987 | small_molecule | [
"6a.beta.-aporphine-10,11-diol",
"APL-130277",
"Apomorphine",
"Apomorphinum",
"VR-040",
"VR040"
] | [
"N04BC07",
"G04BE07"
] | [] | CHEMBL53 | 228 | 2,001 | false | Erectile Dysfunction; Hallucinations; Brain Injuries; Parkinson Disease; Alcoholism | |||
HALOPERIDOL | HALOPERIDOL | 0 | 1 | 0 | O=C(CCCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C=C1 | [O] [=C] [Branch2] [Ring1] [N] [C] [C] [C] [N] [C] [C] [C] [Branch1] [C] [O] [Branch1] [N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [C] [C] [Ring1] [=C] [C] [=C] [C] [=C] [Branch1] [C] [F] [C] [=C] [Ring1] [#Branch1] | LNEPOXFFQSENCJ-UHFFFAOYSA-N | 375.869995 | small_molecule | [
"Dolpin",
"Dozic",
"Fortunan",
"Haldol",
"Haldol solutab",
"Haloperidol",
"Haloperidol component of vesalium",
"Haloperidol decanoate impurity, haloperidol-",
"Kentace",
"Keselen",
"MCN-JR-1625",
"NSC-170973",
"NSC-615296",
"R-1625",
"Serenace"
] | [
"N05AD01"
] | [
"CHEMBL224"
] | CHEMBL54 | 1353 | 1,967 | false | Psychotic Disorders; Postoperative Complications; Tourette Syndrome; Conduct Disorder; Aggression | Serotonin 2a (5-HT2a) receptor antagonist | ||
PENTAMIDINE | PENTAMIDINE | 0 | 1 | 0 | N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1 | [N] [=C] [Branch1] [C] [N] [C] [=C] [C] [=C] [Branch2] [Ring1] [#Branch1] [O] [C] [C] [C] [C] [C] [O] [C] [=C] [C] [=C] [Branch1] [=Branch1] [C] [=Branch1] [C] [=N] [N] [C] [=C] [Ring1] [=Branch2] [C] [=C] [Ring2] [Ring1] [=Branch1] | XDRYMKDFEDOLFX-UHFFFAOYSA-N | 340.429993 | small_molecule | [
"GNF-Pf-3680",
"MB-800",
"MB-800 (AS ISETHIONATE)",
"MB 800 FREE BASE",
"MB-800 FREE BASE",
"Mp-601205",
"NSC-9921",
"Pentacarinat",
"Pentam 300",
"Pentamidina",
"Pentamidine",
"RP-2512",
"RP 2512 FREE BASE",
"RP-2512 FREE BASE"
] | [] | [] | CHEMBL55 | 2090 | 1,984 | false | Infections; Pancreatic Neoplasms; Carcinoma, Hepatocellular; Trypanosomiasis; Melanoma | |||
AMINOHIPPURIC ACID | AMINOHIPPURIC ACID | 0 | 1 | 0 | NC1=CC=C(C(=O)NCC(=O)O)C=C1 | [N] [C] [=C] [C] [=C] [Branch1] [N] [C] [=Branch1] [C] [=O] [N] [C] [C] [=Branch1] [C] [=O] [O] [C] [=C] [Ring1] [=N] | HSMNQINEKMPTIC-UHFFFAOYSA-N | 194.190002 | small_molecule | [
"Aminohippuric acid",
"Aminohippuric acid, p-",
"NSC-13064",
"P-aminohippuric acid",
"Para-aminohippurate"
] | [
"V04CH30"
] | [] | CHEMBL463 | 165 | 1,982 | false | ||||
ETRETINATE | ETRETINATE | 0 | 1 | 0 | CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(C)=C(OC)C=C1C | [C] [C] [O] [C] [=Branch1] [C] [=O] [/C] [=C] [Branch1] [C] [C] [/C] [=C] [/C] [=C] [Branch1] [C] [C] [/C] [=C] [/C] [=C] [Branch1] [C] [C] [C] [Branch1] [C] [C] [=C] [Branch1] [Ring1] [O] [C] [C] [=C] [Ring1] [#Branch2] [C] | HQMNCQVAMBCHCO-DJRRULDNSA-N | 354.48999 | small_molecule | [
"Acitretin related compound b",
"Ethyl etrinoate",
"Etretinate",
"Etretinato",
"NSC-297936",
"RO 10-9359",
"RO-10-9359",
"RO-109359",
"Tegison",
"Tigason"
] | [
"D05BB01"
] | [
"CHEMBL2363071"
] | CHEMBL464 | 1116 | 1,986 | true | Psoriasis | Retinoid receptor agonist | ||
NEVIRAPINE | NEVIRAPINE | 0 | 1 | 0 | CC1=C2NC(=O)C3=CC=CN=C3N(C3CC3)C2=NC=C1 | [C] [C] [=C] [N] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [N] [=C] [Ring1] [=Branch1] [N] [Branch1] [=Branch1] [C] [C] [C] [Ring1] [Ring1] [C] [Ring1] [#C] [=N] [C] [=C] [Ring2] [Ring1] [Ring1] | NQDJXKOVJZTUJA-UHFFFAOYSA-N | 266.299988 | small_molecule | [
"BIRG 0587",
"BIRG-0587",
"BIRG0587",
"Nevirapina",
"Nevirapine",
"Nevirapine anhydrous",
"Nevirapine, anhydrous",
"Nevirapine teva",
"Nevirapinum anhydrous",
"NSC-641530",
"Viramune",
"Viramune xr"
] | [
"J05AG01"
] | [
"CHEMBL247"
] | CHEMBL57 | 1904 | 1,996 | false | HIV Infections; Infections; Acquired Immunodeficiency Syndrome; Virus Diseases; Tuberculosis | Human immunodeficiency virus type 1 reverse transcriptase inhibitor | ||
DRONABINOL | DRONABINOL | 0 | 1 | 0 | CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | [C] [C] [C] [C] [C] [C] [=C] [C] [Branch1] [C] [O] [=C] [C] [=Branch1] [Ring2] [=C] [Ring1] [#Branch1] [O] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C@@H1] [C] [C] [C] [Branch1] [C] [C] [=C] [C@@H1] [Ring1] [=C] [Ring1] [#Branch1] | CYQFCXCEBYINGO-IAGOWNOFSA-N | 314.470001 | small_molecule | [
"ABBOTT 40566",
"ABBOTT-40566",
".delta.1-thc",
".delta.-9-tetrahydrocannabinol",
".delta.9-tetrahydrocannabinol",
"Delta-9-tetrahydrocannabinol",
".delta.9-thc",
"Delta-9-thc",
"Dronabinol",
"Dronabinol component of ad-313",
"Dronabinol component of ad313",
"Dronabinol component of sci-110",
... | [
"A04AD10"
] | [
"CHEMBL218"
] | CHEMBL465 | 4109 | 1,985 | false | Irritable Bowel Syndrome; Nausea; Sleep Apnea, Obstructive; Substance-Related Disorders; Pain | Cannabinoid CB1 receptor agonist | ||
MITOXANTRONE | MITOXANTRONE | 0 | 1 | 0 | O=C1C2=C(O)C=CC(O)=C2C(=O)C2=C(NCCNCCO)C=CC(NCCNCCO)=C12 | [O] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [C] [Branch1] [C] [O] [=C] [Ring1] [Branch2] [C] [=Branch1] [C] [=O] [C] [=C] [Branch1] [Branch2] [N] [C] [C] [N] [C] [C] [O] [C] [=C] [C] [Branch1] [Branch2] [N] [C] [C] [N] [C] [C] [O] [=C] [Ring2] [Ring1] [#C] [Ring2] [Ring1] [Ring2] | KKZJGLLVHKMTCM-UHFFFAOYSA-N | 444.48999 | small_molecule | [
"Misostol",
"Mitoxantrona",
"Mitoxantrone",
"NSC-279836"
] | [
"L01DB07"
] | [] | CHEMBL58 | 1821 | 1,987 | false | Neoplasms; Leukemia, Myeloid, Acute; Glioma; Lymphoma, Large B-Cell, Diffuse; Leukemia, Lymphoid |
End of preview. Expand in Data Studio
FDA-Approved-Drugs
Compendium of FDA-approved drugs (including withdrawn) compiled from ChEMBL, DrugCentral, and Thera-SAbDab.
Splits
- small_molecule: one row per molecule.
smilesandselfiespopulated;sequenceempty. - single_chain: one row per single-chain protein drug (peptides, hormones, scFv, single-chain Fc-fusions).
- multi_chain: one row per chain of a multi-chain biologic. Antibodies are decomposed into variable regions only (VH/VL) when extractable via ANARCI/abnumber; otherwise the full chain is used. Bispecifics produce one row per VH and VL.
All splits share the same schema. Use chain_id as the unique row key. For multi-chain entries, name is shared across rows of the same drug.
Sources
- ChEMBL REST API (max_phase=4 + USAN year)
- DrugCentral approvals.tsv (FDA approval rows)
- Thera-SAbDab (approved therapeutic antibodies, VH/VL)
Regenerating
py -m fda.build_fda_dataset --repo_id Synthyra/FDA-Approved-Drugs
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