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Data Source

abcr	Accela ChemBio
ACD/Labs	Acros Organics
Activate Scientific	ACToR: Aggregated Computational Toxicology Resource
Adrian Hobson	AK Scientific
AKos	Aladdin Scientific
Alberta Food Composition Database	Alfa Aesar
Alfa Chemistry	Alkamid
Amadis Chemical	Ambeed
Angene	Annker
Antony_Williams	AQ BioPharma
AraCyc	Arnold Group, UC Berkeley
Atomax	Attempted Reactions - Products Subset
Attempted Reactions - Reactants Subset	Aurora Fine Chemicals
Baoji Herbest Bio-Tech	barbara odell
Barbosa Research Group (Univ. Viçosa)	Barcelona Fine Chemicals
BARK Information Services	Bennett Group at SUNY Oneonta (BLONDES)
Bernard Kriel	BIND (no longer updated)
BindingDB	BioCyc
Biological Magnetic Resonance Data Bank	BIONET-Key Organics
Biosynth	BLDpharm
BMC Chemistry	BOC Sciences
booker-milburn labs	Bovine Metabolome Database
Bovine Rumen Metabolome Database	Brad Rose
Bradley Lab	BroadPharm
Bull Group	Burdette Group, UCONN
Caddick Group, University College London	Caddick, Sussex
Caddick/Cloke Groups, Sussex	Caddicks Lab
Caliper Discovery Alliances & Services	Cambridge Structural Database
CambridgeSoft Corporation	Carlos A. M. Afonso, C. D. Maycock Group, New University of Lisbon, Portugal
Carotenoids Database	CAS Common Chemistry
Cayman Chemical	Chakraborti Group, NIPER
ChEBI	ChemAdvisor
ChemBank	ChEMBL
ChemBlock	ChemDIS
Chemenu	Chemical Biology Department, Max Planck Institute of Molecular Physiology
Chemical Research, Dabur Group, Dabur	ChemicalBook
ChemicalProbes.org	ChemIDplus
Chemistry World from the Royal Society of Chemistry	ChemMine
ChemPedia	ChemRefer
ChemScene	Chemspace
ChemSpider SyntheticPages	ChemSpiderman
ChemSpiderMan Depositions	ChemSynthesis
Chirals	Chris Cooksey
Christopher Data	Clark Group, Warwick
Clarke Group, University of St Andrews	CMLD-BU
Colin Batchelor	Collaborative Drug Discovery
CombiUgi	Comparative Toxicogenomics Database
Computational Organic Chemistry Blog	Conway Group, Oxford
Cox Group, Bristol	Crystallography Open Database (COD)
CSF Metabolome database	CSIR-OSDD
Cutler Lab -LATCA	DailyMed
dashtemp	David Bulger
David Schiessel	David Sharpe Test
Demircan Group, Nigde	demo and testing
DemoTest	Diabetic Complications Screening
Directory of Useful Decoys	DiscoveryGate
DISMA, Department of Agri-Food Molecular Sciences, University of Milano, Italy	Donohoe Group, Oxford
Dr. Parvinder Pal Singh, Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine	Dr. Vinayak Tripathi Group, Dabur Pharma
DrugBank	DSigDB
DTP/NCI	Dunne Group, Mälardalen University (Sweden)
E. coli Metabolome Database	Eastman
EAWAG Biocatalysis/Biodegradation Database	ECHA
Ecker Research Group	eCrystals
Egon Willighagen	EINECS
enviPath	EPA DSSTox
EPA Toxcast	Ereztech
Erowid	EU-OpenScreen
Excenen	Excipients Browser
Exposome Explorer	Extrasynthese
Fairlamb Group, York *UK)	Fathia Mosa, Whiting Group, Durham
FDA	FDA Structured Product Labeling index data
FDA UNII - NLM	Fecal Metabolome database
FJWU	Florian Glöcklhofer
Florida Center for Heterocyclic Compounds	Food and Agriculture Organization of the United Nations
FooDB	Francis Girard
Frederic_Meral	Freebase (No Longer Updated)
Frinton Laboratories	FSwitzer
Georganics Ltd.	Gimeno's Lab
GlaxoSmithKline Malaria Set	Golm Metabolome Database
Graham McCann	Guide to PHARMACOLOGY
Gülten Group, Çanakkale	Gunda I.Georg Group, Dept of Medicinal Chemistry, University of Kansas, Lawrence, KS 66047
Guy C. Lloyd-Jones Group, Bristol	Haddleton Group, Warwick
Harrity Group, University of Sheffield	Harrowven Group, Southampton
Hello Bio	Henry S Rzepa
hko / nmr inhouse database	Hodgson Group, Oxford
Human Metabolome Database	Ian Shortman
IDBS E-Workbook Suite	IHU Mediterranee Infection
Indofine	Infotherm
Institute of Chemistry , University of the Punjab, Lahore, Pakistan	Isomer Design
Istituto Superiore di Sanità	IUCr
Jan Davies	Jean-Claude Bradley Open Melting Point Dataset
Joerg Kurt Wegner	John Harry MacMillan Database
John Hoggett	John Walsh
Johns Hopkins Ion Channel Center	Journal of Heterocyclic Chemistry
Kaye & Laby (No longer updated)	KEGG
Kerton Group, Memorial University of Newfoundland	Kevin Booker-Milburn Group, Bristol
KinasePro Blog	KinbaraLab@TokyoTech
Knorr Group, Besançon	Komarov Group, Kiev
KWF Consulting	Laboratory Chemical Safety Summary
Lancaster Group, University of East Anglia	Laura Broad
LeadScope	Leah McEwen
Leandro Ferreira Pedrosa	LGC Standards TRC
Lhasa Limited	Libertas Academica Analytical Chemistry Insights
Lindsey’s Group, Department of Chemistry, North Carolina State University, Raleigh, NC 27695	LIPID MAPS
LKT Labs	Maria Arevalo Mojica
Marine Drugs	Mark Archibald
Marker DB	Martin Walker
MassBank	Matthew McBride
McGibony Group (R. Bryan Sears and J. Kevin Hand) , Georgia Southern University	Mcule
MDPI	MedChem Express
Merck Millipore	MeSH
MetaboLights	MICAD
Michael Stamper	Milk Composition Database
MLSMR	MMDB
Molbank	MolCore
Molecule Market	Molecule of the Day
MOLI	MolMall
Motherwell Group, University College, London	MuseChem
Nanogen Index	Nanomaterial-Biological Interactions Knowledgebase
Nature Chemical Biology	Nature Chemistry
Nature Communications	NCSU Max Weaver Dye Library
NIAID	Nicolas B. Andersen
NINDS Approved Drug Screening Program	NIOSH
NIST	NIST Chemistry WebBook
NIST Chemistry WebBook Spectra	NIST Spectra
NMRShiftDB	Nocera Group, MIT
NPAtlas	NuBBE database
Oakwood	ONSChallenge
Open Notebook Solubility Challenge	OrgPrepDaily Blog
OU Chemical Safety Data (No longer updated)	P Slaich
PANACHE	Parsons, University of Southampton (now in CPES at Sussex)
Paterson Group Cambridge University	Paul Baures
PDB	PDSP, Pharmacology School of Medicine UNC Chapel Hill
PENN-ABS	Peptides
Pesticide Common Names	Pharmaceutical Chemistry Group, Manipal
Pharmatrope	Phenol-Explorer
PIChemicals	Pillbox
PK Sharma Group, Bundelkhand University	Plant Metabolic Network
Planta Piloto de Química Fina. Universidad de Alcalá	PlantCyc
Prasun Dutta	Pratik Gurnani
Prof. Bharatam and Chakraborti Group, National Institute of Pharmaceutical Education and Research, I	Prous Science Drugs of the Future
PubMed	PurePEG
Química Orgânica Estrutural Group, FCT - Universidade Nova de Lisboa	research Group, Pharminox
Royal Society of Chemistry	RR Scientific
Rudolf Boehm Institute	Sabio-RK
Saliva Metabolome Database	SANCDB
ScienceBase	Scott group, Warwick University
SDBS Spectral Database for Organic Compounds	Sean Ekins
Sequoia Research Products	Serum Metabolome Database
SGC Chemical Probes	SGCOxCompounds
SGCStoCompounds	Shanghai Institute of Organic Chemistry
Shaw lab at Southern Illinois University Edwardsville	Shoichet Laboratory
Sigma-Aldrich	Sigma-Aldrich Compliance
Single Depositions	Slovak Academy of Sciences
SMID	SMPDB Small Molecule Pathway Database
Snape Group, Manchester	SORD
Sorensen Group, Princeton	Springer Materials
Springer Nature	Stevens Group, Nottingham
Stockman Group, UEA	Strem
Structure Searchable Blogs	Submitted chemical data
Susan Richardson	Synthetic Group, Botswana
Taneisa Grier	TargetMol
Tarun K Sarkar Group, Kharagpur, India	Taylor Group, York
TCI	The Ley Group at the University of Cambridge
The Merck Index Online	The National Compound Collection
Theodore Gray	Thermo Fisher
Thieme Chemistry	Thomson Pharma
Tobi	Tobias Schulze
Tocris Bioscience	Todd Group
Tom Wenseleers	Totallysynthetic.com Blog
Toxin, Toxin-Target Database	UB synthesis Group, University of Botswana
UPCMLD	Urine Metabolome Database
UsefulChem	Usefulchem Group Bradley Lab
Walton Group, St. Andrews	Whitby Group, University of Southampton
Whitlock Group, Georgia Southern University	WHO INN
WikiChem Physchim62	Wikidata
WikiHyperGlossary	WikiPathways
Wikipedia	Wolfram\|AlphaTM
Wyatt Group, Bristol	Wymann/Giese Group, University of Basel
xPharm	Xudong Huang Group, BWH & Harvard Medical School
Yeast Metabolome Database

Biological Properties (39)	Chemical Reactions (28)
Chemical Safety Data (19)	Drugs or Compounds in Development (13)
Information Aggregators (26)	Journal Publishers via MeSH (17)
Ligand/binding/crystal Structure Databases (7)	Metabolic Pathways (28)
Natural Products (15)	Physical Properties (including SAR/QSAR databases) (14)
Spectroscopy Databases (17)	Substance Vendors (53)
Toxicology/Environmental Databases (20)

Building Blocks	Screening Compounds
Building Stock	D-EXP014
Acetylcholinesterase (AChE)	cAMP dependent protein kinase (PKA)
Estrogen Receptor (Alpha)	Phospholipase A2 (PLA(2))
Test Set for DILI modeling	Training Set for DILI modeling

(Ac)Phe-Lys(Alloc)-PABC-PNP	(R)-3-Piperidinamine dihydrochloride
1	1-(3-methyl-1-phenyl-1H-pyrazole-5-yl)piperazine
1,1-Difluoroethane (R152a, HFC-152a)	2,6-Dibromo-4-(Trifluoromethoxy) Aniline
2-Bromovalerophenone CAS 49851-31-2 admin@senyi-ch	2-Hydroxy-6-(Trifluoromethyl) Pyridine
2-Methyl-4-(Trifluoromethyl) Thiazole-5-Carboxylic	3,3'-[(1-methylethylidene)bis(4,1-phenyleneoxymeth
4- anilinoquinolin substructures	4,4'-difluorobenzophenone
4-Amino-3-fluorobenzonitrile	4-Chloro-6-ethyl-5-fluoro pyrimidine
5CL-ADB-A 5cl-adb-a Cannabinoid	6C-ADB 6c-adb Cannabinoid
6-Ethyl-5-fluoro-4-hydroxy pyrimidine	99% Yellow liquid CAS: 20320-59-6 WhatsApp: +86 13
99%high purity a-Bromovalerophenone CAS: 49851-31-	Advance Chemicals 1
Algal Bloom Toxins	Amino acids
Anemosapogenin	anilinoquinazoline
antibiotic	Antibiotics - narrow spectrum beta-lactams
Antihistamines	Antimalarials
Bangyong Technology	Bangyong Technology Co.,Ltd
Bangyong Technology Co.,Ltd.	Benzylisopropylamine cas 102-97-6 admin@senyi-chem
Biofield	Bis(pinacolato)diboron
BMK POWDER 20320-59-6/80532-66-7 WhatsApp/Skype: +	CAS 11113-50-1 Boric acid [email protected]
CAS 11113-50-1,[email protected]	CAS 20320-59-6 BMK Liquid/Oil [email protected]
CAS 288573-56-8 Powder Supply [email protected]	CAS 288573-56-8,40064-34-4
CAS NO.868539-96-2	CAS: 102-97-6 WhatsApp: +86 13273196098 (Mail: Luc
CAS: 2079878-75-2 WhatsApp: +86 13273196098 (Mail:	CAS: 37148-47-3/37148-48-4 WhatsApp: +86 13273196
CAS1009-14-9,[email protected]	[email protected]
CAS1451-82-7,[email protected]	CAS16595-80-5,5086-74-8,14769-73-4Abby@senyi-chem.
CAS19851-31-2,[email protected]	CAS28578-16-7,[email protected]
[email protected]	CAS79099-07-3,[email protected]
Catechol Structure Search	CHEM WAY USA
Chemical Elements	ChemicalBook
ChemicalBook002	Colorless liquid BDO CAS: 110-63-4 WhatsApp: +86 1
Crystal Slides	Crystilline powder 99% high purity CAS: 80532-66-7
Cunila metabolomics	cyclopentane
Dans là maison	daogechem52
Datsos_Dens_2.5	Datsos_MW_1000
Dichtel Research	Diethylaminosulfur trifluoride (DAST)
Dimethocaine	Emodin
Emodin	Ethyl Trifluoro Acetoacetate
eutylone mfpep 5cl-adb-a stimulant Cannabinoids	Factory direct Supply High Purity Carbomer CAS No.
Factory Supply 4-Methylpropiophenone CAS 5337-93-9	Fmoc-Emox CAS#: 1235983-26-2
Fmoc-Val-Cit-PAB-OH	Fmoc-Val-Cit-PAB-PNP
Health Naturo	HFC-245fa (1,1,1,3,3-Pentafluoropropane R245fa)
HGH jintroin Kigtropin Hygetropin Igtropin Getropi	high quality adbb ADBB Cannabinoid keity@health222
Isopentane	isopropylphenidate ippd
Ken_Celexa_Similarity	Kilo Biotechnology Co., Ltd.
KS-0037 99% White Crystallinepowder CAS: 288573-56	LASSO_xxxx
Learn Chemistry Wiki substances	List of changed InChIs
L-Prolinamide	Mal-heptanoic NHS ester
Mc-Val-Cit-PABC-PNP	MC-Val-Cit-PAB-PNP
Metabolites	Methylal (Dimethoxymethane)
Methylamine hydrochloride CAS 593-51-1 admin@senyi	N-Boc-N-bis(PEG4-azide)
New	normal pentane
Phenacetin CAS 62-44-2 [email protected]	Pregabalin Powder CAS 148553-50-8 admin@senyi-chem
Propionyl chloride CAS79-03-8 [email protected]	QUA-2021-0506.R2
Remdesivir	Safe delivery Tetracaine CAS 94-24-6/ Benzocaine C
Saponin	SMCC
SpectraSchool A2 Level	SpectraSchool AS Level
Stannous octoate	steroids hormones Testosterone Nandrolone Methenol
steroids hormones Trenbolone Acetate	sulphur tetrafluoride
Synthesis - Open primary data: Gewald Reaction	Synthesis - Open Primary Data: Organocatalytic Mic
Synthesis - Open Primary Data: Titanium-Catalyzed	test
Thio Acetamide	Toluene diisocyanate
Triethyl Phosphate (Flame retardant TEP)	Triphenyl Phosphite (TPPi)
Tris(2-chloroisopropyl)phosphate	Trost Ligands
Val-Cit-PAB	Vitamin D
White Powder CAS: 79099-07-3 WhatsApp: +861327319	Xylazine hcl CAS 23076-35-9 [email protected]
yellow liquid CAS: 28578-16-7 WhatsApp: +86 132731

Lasso Similarity

Find structure with LASSO Score ≥ for and ≤ for

Nuclear Hormone Receptors AR, androgen receptor ER, estrogen receptor; agonist ER, estrogen receptor; antagonist GR, glucocorticoid receptor MR, mineralocorticoid receptor PPARg, peroxisome proliferator activated receptor PR, progesterone receptor RXRa, retinoic X receptor R	Kinases CDK2, cyclindependent kinase 2 EGFr, epidermal growth factor receptor FGFr1, fibroblast growth factor receptor kinase HSP90, human heat shock protein 90 P38 MAP, P38 mitogen activated protein PDGFrb, platelet derived growth factor receptor kinase SRC, tyrosine kinase SRC TK, thymidine kinase VEGFr2, vascular endothelial growth factor receptor
Serine Proteases FXa, factor Xa Thrombin Trypsin	Metalloenzymes ACE, angiotensin-converting enzyme ADA, adenosine deaminase COMT, catechol O-methyltransferase PDE5, phosphodiesterase 5
Folate Enzymes DHFR, dihydrofolate reductase GART, glycinamide ribonucleotide transformylase	Other Enzymes AChE, acetylcholinesterase ALR2, aldose reductase AmpC, AmpC beta-lactamase COX-1, cyclooxygenase-1 COX-2, cyclooxygenase-2 GPB, glycogen phosphorylase HIVPR, HIV protease HIVRT, HIV reverse transcriptase HMGR, hydroxymethylglutaryl-CoA reductase InhA, enoyl ACP reductase NA, neuraminidase PARP, poly(ADP-ribose) polymerase PNP, purine nucleoside phosphorylase SAHH, S-adenosyl-homocysteine hydrolase

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