cid stringlengths 3 9 | cmpdname stringlengths 4 320 | cmpdsynonym stringlengths 3 10k ⌀ | mw stringlengths 7 8 | mf stringlengths 2 18 | polararea stringlengths 5 8 | complexity stringlengths 5 9 | xlogp stringclasses 202
values | heavycnt stringclasses 120
values | hbonddonor stringclasses 35
values | hbondacc stringclasses 46
values | rotbonds stringclasses 66
values | inchi stringlengths 11 2.96k | isosmiles stringlengths 4 1.09k | canonicalsmiles stringlengths 4 836 | inchikey stringlengths 27 27 | iupacname stringlengths 4 1.38k ⌀ | exactmass stringlengths 3 7 | monoisotopicmass stringlengths 3 7 | charge stringclasses 13
values | covalentunitcnt stringclasses 13
values | isotopeatomcnt stringclasses 6
values | totalatomstereocnt stringclasses 32
values | definedatomstereocnt stringclasses 33
values | undefinedatomstereocnt stringclasses 18
values | totalbondstereocnt stringclasses 10
values | definedbondstereocnt stringclasses 10
values | undefinedbondstereocnt stringclasses 6
values | pclidcnt stringlengths 1 6 | gpidcnt stringlengths 1 6 | gpfamilycnt stringlengths 1 6 | neighbortype stringclasses 3
values | meshheadings stringclasses 378
values | annothits stringlengths 7 466 ⌀ | annothitcnt stringclasses 21
values | aids stringlengths 3 10k ⌀ | cidcdate stringclasses 428
values | sidsrcname stringlengths 4 7.06k | depcatg stringclasses 80
values | annotation stringlengths 39 2.45k ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5280795 | Cholecalciferol | Vitamin D3|cholecalciferol|67-97-0|Colecalciferol|Calciol|Ricketon|Oleovitamin D3|Deparal|Arachitol|Delsterol|Trivitan|Ebivit|Vigantol|Vigorsan|vitamin d-3|Colecalcipherol|Colecalciferolum|Cholecalciferolum|D3-Vicotrat|D3-Vigantol|Vi-de-3-hydrosol|NEO Dohyfral D3|Provitina|Quintox|Rampage|1406-16-2|Vitinc Dan-Dee-3|(+)... | 384.600 | C27H44O | 20.200 | 610.000 | 7.900 | 28 | 1 | 1 | 6 | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C | CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C | QYSXJUFSXHHAJI-YRZJJWOYSA-N | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | 384.339 | 384.339 | 0 | 1 | 0 | 5 | 5 | 0 | 2 | 2 | 0 | 66147 | 66005 | 21142 | 2D+3D | Cholecalciferol | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 20 | 377|421|426|427|433|434|435|445|530|540|541|542|543|544|545|546|584|585|595|596|603|605|654|655|656|657|658|659|660|661|662|663|664|665|666|667|875|880|881|884|885|886|887|889|892|893|894|900|902|912|921|923|924|925|926|938|946|947|948|955|960|961|962|963|964|965|966|967|968|969|970|971|972|973|974|975|976|977|978|979|... | 20040916 | 10X CHEM|3WAY PHARM INC|A2B Chem|AA BLOCKS|Aaron Chemicals LLC|AbaChemScene|ABBLIS Chemicals|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|Achemtek|Acmec Biochemical|Activate Scientific|AHH Chemical co.,ltd|AK Scientific, Inc. (AKSCI)|AKos Consulting & Solutions|Alfa Chemistry|ApexBio Techno... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | D000077264 - Calcium-Regulating Hormones and Agents|A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CC - Vitamin d and analogues|D018977 - Micronutrients > D014815 - Vitamins|D050071 - Bone Density Conservation Agents|COVID-19|COVID19|Coronavirus|Corona-... |
135398658 | Folic Acid | folic acid|59-30-3|Pteroylglutamic acid|Folate|Vitamin M|Folacin|PteGlu|Folacid|Vitamin B9|Vitamin Bc|Folicet|Folvite|Incafolic|Folettes|Foliamin|Folipac|Folsan|Millafol|Acifolic|Cytofol|Pteroyl-L-glutamic acid|Folsaure|Folbal|Folsav|Foldine|Vitamin Be|Mittafol|Facid|Folan|Pteroylmonoglutamic acid|Pteroyl-L-monoglutami... | 441.400 | C19H19N7O6 | 209.000 | 767.000 | -1.100 | 32 | 6 | 10 | 9 | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 | C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N | OVBPIULPVIDEAO-LBPRGKRZSA-N | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid | 441.14 | 441.14 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 52276 | 182747 | 59747 | 2D+3D | Folic Acid | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 20 | 357|377|410|411|444|445|446|447|448|450|451|526|530|584|585|587|588|589|590|591|592|593|594|595|596|597|603|605|607|608|662|875|880|881|883|884|885|886|887|889|891|892|893|894|899|900|901|902|912|914|915|923|924|925|926|927|938|940|995|1030|1033|1195|1204|1332|1379|1422|1452|1454|1457|1458|1460|1463|1467|1468|1469|1471... | 20190115 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|A&J Pharmtech CO., LTD.|AbaChemScene|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbovChem LLC|Ace Therapeutics|Achemtek|Acmec Biochemical|Activate Scientific|Adooq BioScience|AEchem Scientific Corp., USA|AHH Chemical co.,ltd|AK... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | D006401 - Hematologic Agents > D006397 - Hematinics|B - Blood and blood forming organs > B03 - Antianemic preparations > B03B - Vitamin b12 and folic acid > B03BB - Folic acid and derivatives|D018977 - Micronutrients > D014815 - Vitamins|V - Various > V04 - Diagnostic agents|COVID-19|COVID19|Coronavirus|Corona-virus|SA... |
5143 | Saccharin | saccharin|81-07-2|o-Benzoic sulfimide|Saccharine|o-Sulfobenzimide|Saccharimide|Benzosulfimide|Garantose|o-Benzosulfimide|Benzoic sulfimide|Benzosulphimide|Saccharinol|Saccharinose|Gluside|Saccharin insoluble|Benzosulfinide|Hermesetas|Saccharol|Glucid|Sweeta|Benzoic sulphimide|Kandiset|Sacarina|Sucrette|Zaharina|Sykose|... | 183.190 | C7H5NO3S | 71.600 | 303.000 | 0.900 | 12 | 1 | 3 | 0 | InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) | C1=CC=C2C(=C1)C(=O)NS2(=O)=O | C1=CC=C2C(=C1)C(=O)NS2(=O)=O | CVHZOJJKTDOEJC-UHFFFAOYSA-N | 1,1-dioxo-1,2-benzothiazol-3-one | 182.999 | 182.999 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15931 | 154755 | 51714 | 2D+3D | Saccharin | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 20 | 155|157|161|165|167|175|328|875|880|881|884|885|887|889|892|893|894|900|902|910|923|924|927|930|940|995|1030|1189|1194|1199|1205|1208|1379|1422|1452|1454|1457|1458|1460|1463|1467|1468|1469|1471|1476|1477|1478|1479|1487|1490|1519|1580|1581|1582|1583|1584|1585|1586|1587|1588|1589|1590|1593|1594|1595|1596|1597|1598|1599|1... | 20050325 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|4C Pharma Scientific Inc|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|Aaron Chemicals LLC|AbaChemScene|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|Acadechem|Accela ChemBio Inc.|Achemo Scientific Limited|Achemtek... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | D000074385 - Food Ingredients > D005503 - Food Additives|D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents|COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from PDB, Protein Data Bank |
89594 | Nicotine | nicotine|L-Nicotine|54-11-5|(-)-Nicotine|(S)-Nicotine|(S)-3-(1-methylpyrrolidin-2-yl)pyridine|Habitrol|(S)-(-)-Nicotine|Nicotrol|Nicoderm|3-[(2S)-1-methylpyrrolidin-2-yl]pyridine|Nicotine polacrilex|Fumetobac|Micotine|Nicocide|Prostep|Tendust|Nico-dust|Nicoderm Cq|Nicotine alkaloid|Emo-nik|Nico-Fume|Mach-Nic|Nic-Sal|Fl... | 162.230 | C10H14N2 | 16.100 | 147.000 | 1.200 | 12 | 0 | 2 | 1 | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 | CN1CCC[C@H]1C2=CN=CC=C2 | CN1CCCC1C2=CN=CC=C2 | SNICXCGAKADSCV-JTQLQIEISA-N | 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine | 162.116 | 162.116 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 60413 | 112966 | 37613 | 2D+3D | Nicotine | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 20 | 421|426|427|433|434|435|445|530|540|541|542|543|544|545|546|584|585|595|596|603|605|608|654|655|656|657|658|659|660|661|662|663|664|665|666|667|875|880|881|884|885|886|887|889|892|893|894|900|901|902|912|921|923|924|925|926|938|946|947|948|955|960|961|962|963|964|965|966|967|968|969|970|971|972|973|974|975|976|977|978|... | 20040916 | 001Chemical|10X CHEM|1st Scientific|3B Scientific (Wuhan) Corp|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|AAA Chemistry|AbaChemScene|abcr GmbH|ABI Chem|AbMole Bioscience|AbovChem LLC|Achemtek|Acorn PharmaTech Product List|Adooq BioScience|AHH Chemical co.,ltd|AK Scientific, Inc. (AKSCI)|AKos Consulting & Solutions|Alad... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence|D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists|D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005731... |
54670067 | Ascorbic Acid | l-ascorbic acid|ascorbic acid|vitamin C|50-81-7|L-ascorbate|Ascoltin|ascorbate|Ascorbicap|Cevitamic acid|L(+)-Ascorbic acid|Laroscorbine|Testascorbic|Allercorb|Ascorbajen|Ascorbutina|Ascorteal|Ascorvit|Cantaxin|Cebicure|Cegiolan|Celaskon|Cenetone|Cenolate|Cescorbat|Cetemican|Cevatine|Cevitamin|Citriscorb|Colascor|Conce... | 176.120 | C6H8O6 | 107.000 | 232.000 | -1.600 | 12 | 4 | 6 | 2 | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 | C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O | C(C(C1C(=C(C(=O)O1)O)O)O)O | CIWBSHSKHKDKBQ-JLAZNSOCSA-N | (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one | 176.032 | 176.032 | 0 | 1 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 120050 | 173351 | 67718 | 2D+3D | Ascorbic Acid | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 20 | 421|426|427|433|434|435|445|530|540|541|542|543|544|545|546|584|585|595|596|603|605|654|655|656|657|658|659|660|661|662|663|664|665|666|667|875|880|881|884|885|886|887|889|892|893|894|900|902|912|921|923|924|925|926|938|946|947|948|955|960|961|962|963|964|965|966|967|968|969|970|971|972|973|974|975|976|977|978|979|980|... | 20111226 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|A2B Chem|AA BLOCKS|AAA Chemistry|Aaron Chemicals LLC|AbaChemScene|ABBLIS Chemicals|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|AbovChem LLC|Acadechem|Achemo Scientific Limited|Achemtek|Acmec Biochemical|AHH Ch... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | B - Blood and blood forming organs > B03 - Antianemic preparations > B03A - Iron preparations > B03AA - Iron bivalent, oral preparations|G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01A... |
243 | Benzoic Acid | benzoic acid|65-85-0|Dracylic acid|benzenecarboxylic acid|Carboxybenzene|Benzeneformic acid|phenylformic acid|Benzenemethanoic acid|Phenylcarboxylic acid|benzoate|Retardex|Benzoesaeure GK|Benzoesaeure GV|Retarder BA|Tenn-Plas|Acide benzoique|Salvo liquid|Solvo powder|Benzoesaeure|Benzoic acid, tech.|Unisept BZA|HA 1 (a... | 122.120 | C7H6O2 | 37.300 | 104.000 | 1.900 | 9 | 1 | 2 | 1 | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | C1=CC=C(C=C1)C(=O)O | C1=CC=C(C=C1)C(=O)O | WPYMKLBDIGXBTP-UHFFFAOYSA-N | benzoic acid | 122.037 | 122.037 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25378 | 591213 | 212036 | 2D+3D | Benzoic Acid | Agrochemical Information|Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders... | 19 | 155|157|161|165|167|175|421|426|427|433|434|435|445|530|540|541|542|543|544|545|546|584|585|595|596|603|605|654|655|656|657|658|659|660|661|662|663|664|665|666|667|875|880|881|884|885|886|887|889|892|893|894|900|902|912|921|923|924|925|926|938|946|947|948|955|960|961|962|963|964|965|966|967|968|969|970|971|972|973|974|... | 20040916 | 001Chemical|10X CHEM|1st Scientific|3B Scientific (Wuhan) Corp|3WAY PHARM INC|4C Pharma Scientific Inc|A&J Pharmtech CO., LTD.|A2B Chem|A2Z Chemical|AA BLOCKS|AAA Chemistry|Aaron Chemicals LLC|AbaChemScene|ABBLIS Chemicals|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|AbovC... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | D000890 - Anti-Infective Agents > D000935 - Antifungal Agents|D000074385 - Food Ingredients > D005503 - Food Additives > D005520 - Food Preservatives|COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from COVID-19 Disease Map |
60961 | Adenosine | adenosine|58-61-7|Adenocard|Adenoscan|Adenine riboside|beta-D-Adenosine|Nucleocardyl|Adenosin|Sandesin|Boniton|Myocol|Adenine nucleoside|Adenocor|beta-Adenosine|9-beta-D-Ribofuranosyladenine|9-beta-D-Ribofuranosyl-9H-purin-6-amine|9-beta-D-Ribofuranosidoadenine|USAF CB-10|Ade-Rib|9beta-D-Ribofuranosyladenine|Adenosin [... | 267.240 | C10H13N5O4 | 140.000 | 335.000 | -1.100 | 19 | 4 | 8 | 2 | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N | OIRDTQYFTABQOQ-KQYNXXCUSA-N | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | 267.097 | 267.097 | 0 | 1 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 90589 | 158317 | 50725 | 2D+3D | Adenosine | Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders and Diseases|Spectral In... | 19 | 357|361|364|368|371|373|374|375|411|422|425|429|430|431|432|436|438|440|441|444|446|449|450|453|454|455|456|457|460|483|485|487|488|501|518|521|522|524|525|527|528|529|538|539|552|555|556|559|560|561|565|567|568|570|571|572|573|574|575|576|577|580|581|583|587|588|589|590|591|592|593|594|597|598|601|602|604|606|608|609|... | 20040916 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|AAA Chemistry|Aaron Chemicals LLC|AbaChemScene|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|Acadechem|Achemo Scientific Limited|Achemtek|Acmec Biochemical|Acorn Pharma... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | C - Cardiovascular system > C01 - Cardiac therapy|D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058913 - Purinergic Agonists|D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents|D002491 - Central Nervous System Agents > D000700 - Analgesics|D002317 - Cardiovascular Agents > D000889 - Anti... |
938 | Nicotinic acid | nicotinic acid|niacin|59-67-6|Pyridine-3-carboxylic acid|3-pyridinecarboxylic acid|3-Carboxypyridine|wampocap|Niaspan|Acidum nicotinicum|nicolar|Apelagrin|Pellagrin|Akotin|Daskil|Efacin|Pelonin|Linic|vitamin B3|nicamin|nicobid|nicocap|Enduracin|Nicodelmine|Niconacid|Nicotinipca|Pellagramin|Direktan|Nicacid|Nicangin|Pev... | 123.110 | C6H5NO2 | 50.200 | 114.000 | 0.400 | 9 | 1 | 3 | 1 | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | C1=CC(=CN=C1)C(=O)O | C1=CC(=CN=C1)C(=O)O | PVNIIMVLHYAWGP-UHFFFAOYSA-N | pyridine-3-carboxylic acid | 123.032 | 123.032 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44516 | 208822 | 70237 | 2D+3D | Niacin | Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders and Diseases|Spectral In... | 19 | 192|248|357|410|411|444|445|446|447|448|450|451|485|526|530|568|583|584|585|587|588|589|590|591|592|593|594|595|596|597|598|602|603|605|606|607|608|618|620|629|630|631|633|639|648|662|687|701|719|731|750|757|758|759|760|761|764|775|781|782|793|797|798|799|800|803|804|817|818|827|828|834|841|861|862|868|871|873|875|878|... | 20040916 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|AAA Chemistry|Aaron Chemicals LLC|AbaChemScene|ABBLIS Chemicals|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|AbovChem LLC|Acadechem|Accela ChemBio Inc.|Aceschem Inc|Ac... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents|D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents|C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AC - Nicotinic acid and derivatives|D018977 - Micronutrients > D014815 - Vitamins|D009676 - No... |
936 | Niacinamide | nicotinamide|niacinamide|98-92-0|3-Pyridinecarboxamide|pyridine-3-carboxamide|Nicotinic acid amide|vitamin PP|Aminicotin|Amixicotyn|Papulex|Nicotylamide|Endobion|Hansamid|Nicobion|Nikotinamid|Savacotyl|Benicot|Dipegyl|Pelmine|Nicotinic amide|Delonin amide|Pelonin amide|Austrovit PP|Vi-Nicotyl|Inovitan PP|Amnicotin|Nica... | 122.120 | C6H6N2O | 56.000 | 114.000 | -0.400 | 9 | 1 | 2 | 1 | InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | C1=CC(=CN=C1)C(=O)N | C1=CC(=CN=C1)C(=O)N | DFPAKSUCGFBDDF-UHFFFAOYSA-N | pyridine-3-carboxamide | 122.048 | 122.048 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30128 | 138762 | 53685 | 2D+3D | Niacinamide | Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|Drug and Medication Information|Food Additives and Ingredients|Identification|Literature|Patents|Pharmacology and Biochemistry|Safety and Hazards|Toxicity|Use and Manufacturing|Associated Disorders and Diseases|Spectral In... | 19 | 1|3|5|7|9|13|15|19|21|23|25|29|31|33|35|39|41|43|45|47|49|53|55|59|65|67|71|73|79|81|83|85|89|91|93|95|97|99|103|105|107|109|113|115|119|121|123|125|129|131|133|137|139|141|145|155|157|161|165|167|175|256|330|368|374|485|539|555|556|565|568|573|577|583|606|618|620|631|645|708|709|731|750|757|758|759|760|761|764|774|775... | 20040916 | 001Chemical|10X CHEM|3B Scientific (Wuhan) Corp|3WAY PHARM INC|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|AAA Chemistry|Aaron Chemicals LLC|AbaChemScene|ABBLIS Chemicals|abcr GmbH|Abe Lab, University of Texas MD Anderson Cancer Center|ABI Chem|AbMole Bioscience|AbovChem LLC|Acadechem|Accela ChemBio Inc.|Achemica|Achemo... | Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|NIH Initiatives|Research and Development|Subscription Services | C26170 - Protective Agent > C275 - Antioxidant|D018977 - Micronutrients > D014815 - Vitamins|A - Alimentary tract and metabolism > A11 - Vitamins|COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from COVID-19 Disease Map, WikiPathways, PDB, Protein Data Bank, clinicaltrial, clinicaltr... |
5870 | Estrone | "estrone|53-16-7|folliculin|OESTRONE|Theelin|Thelykinin|Ketohydroxyestrin|Estrugenone|Estron|Tokokin(...TRUNCATED) | 270.400 | C18H22O2 | 37.300 | 418.000 | 3.100 | 20 | 1 | 2 | 0 | "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H(...TRUNCATED) | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O | CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O | DNXHEGUUPJUMQT-CBZIJGRNSA-N | "(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-o(...TRUNCATED) | 270.162 | 270.162 | 0 | 1 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 20803 | 47750 | 15113 | 2D+3D | Estrone | "Biological Test Results|Interactions and Pathways|Chemical and Physical Properties|Classification|D(...TRUNCATED) | 19 | "357|361|364|368|371|373|374|375|411|422|425|429|430|431|432|436|438|440|441|444|446|449|450|454|455(...TRUNCATED) | 20040916 | "10X CHEM|3WAY PHARM INC|A&J Pharmtech CO., LTD.|A2B Chem|AA BLOCKS|AAA Chemistry|Aaron Chemicals LL(...TRUNCATED) | "Chemical Vendors|Curation Efforts|Governmental Organizations|Journal Publishers|Legacy Depositors|N(...TRUNCATED) | "G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital syste(...TRUNCATED) |
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