Wrong Predictions Browser

Every incorrect prediction, fully disclosed. We believe transparency about failure modes is essential to scientific credibility.

101

wrong predictions

94.50%

validated accuracy

1,836

compounds tested

100%

fully disclosed

Errors only

Showing 915 compound classes with 679 total wrong predictions

Compound Class↑↓	Scope	N↑↓	Wrong↓	LOO Accuracy↑↓	Method	Source
Misclassified Review 2026 06 Pharmaceutical	Exploratory	60	42	30.0%	v1	Legacy
4-AQ (other) Pharmaceutical	Exploratory	110	34	69.1%	v2	ChEMBL 36
Benzomorphan opioid Pharmaceutical	Exploratory	32	32	0.0%	v1	Legacy
Steroid Androgen Testosterone Ester Pharmaceutical	Exploratory	20	19	5.0%	v1	Legacy
Statins Pharmaceutical	Validated	23	18	21.7%	pending-subclassification	Legacy
tert-Carbinol triazole Pharmaceutical	Validated	170	14	91.8%	v6	ChEMBL 36
FKBP-binding macrolides Pharmaceutical	Exploratory	14	14	0.0%	v1	Legacy
Diphenyl Propylamine Opioid Pharmaceutical	Exploratory	13	13	0.0%	v1	Legacy
Aryl-ethanolamines Pharmaceutical	Validated	181	11	93.9%	v1	ChEMBL 36
Avermectin macrocyclic lactone Pharmaceutical	Exploratory	11	10	9.1%	v1	Legacy
Amino-alcohols (REDACTED) Pharmaceutical	Validated	92	9	90.2%	v8	ChEMBL 36
Pyrimidine nucleosides Pharmaceutical	Validated	34	9	73.5%	v1	Legacy
Artemisinins Pharmaceutical	Exploratory	9	9	0.0%	v1	Legacy
Taxanes Pharmaceutical	Exploratory	9	9	0.0%	v1	Legacy
Vinca alkaloids Pharmaceutical	Exploratory	9	9	0.0%	v1	Legacy
Morphinan antagonists Pharmaceutical	Validated	259	8	96.9%	v2	ChEMBL 36
Diaryl aminoether Pharmaceutical	Validated	10	7	30.0%	v1	Legacy
Morphinan agonists Pharmaceutical	Validated	30	6	80.0%	v2	Legacy
Catecholamines (3,4-diol) Pharmaceutical	Validated	61	6	90.2%	v1	ChEMBL 36
Tropane antimuscarinics Pharmaceutical	Exploratory	19	6	68.4%	v1	Legacy
Pleuromutilin 50S Pharmaceutical	Exploratory	6	6	0.0%	v1	Legacy
Classical 4-AQ (7-Cl) Pharmaceutical	Exploratory	48	5	89.6%	v2	ChEMBL 36
INSTIs (tricyclic) Pharmaceutical	Exploratory	5	5	0.0%	v1	Legacy
Penam Sulfone Beta Lactamase Inhibitor Pharmaceutical	Exploratory	8	5	37.5%	v1	Legacy
Steroid Antiglucocorticoid Antiprogesterone Pharmaceutical	Exploratory	5	4	20.0%	v1	Legacy
Cyclic-amine antihistamines Pharmaceutical	Exploratory	24	4	83.3%	v1	Legacy
Cyclopropane SNRIs Pharmaceutical	Exploratory	4	4	0.0%	v1	Legacy
Diarylquinolines Pharmaceutical	Exploratory	4	4	0.0%	v1	Legacy
Amino Acid Derivative Pharmaceutical	Exploratory	6	4	33.3%	v1	Legacy
Eburnamine Indole Alkaloid Pharmaceutical	Exploratory	9	4	55.6%	v1	Legacy
Monobactam Antibiotic Pharmaceutical	Exploratory	5	4	20.0%	v1	Legacy
Iminoribitol Nucleoside Analog Pharmaceutical	Exploratory	7	4	42.9%	v1	Legacy
Quinine Cinchona Quinuclidine Quinoline Pharmaceutical	Exploratory	16	4	75.0%	v1	Legacy
Indole Alkaloid Rauwolfia Pharmaceutical	Exploratory	6	3	50.0%	v1	Legacy
Cephalotaxine Ester Alkaloid Pharmaceutical	Exploratory	4	3	25.0%	v1	Legacy
Polyene Macrolide Antifungal Pharmaceutical	Exploratory	5	3	40.0%	v1	Legacy
PI3K inhibitors Pharmaceutical	Validated	35	3	91.4%	pending-subclassification	Legacy
DPP-4 β-amino amides Pharmaceutical	Exploratory	12	3	75.0%	v1	Legacy
Gabapentinoids Pharmaceutical	Exploratory	7	3	57.1%	v1	Legacy
Aminopenicillins Pharmaceutical	Exploratory	36	3	91.7%	v1	Legacy
HEA-sulfonamide HIV PI Pharmaceutical	Exploratory	7	3	57.1%	v1	Legacy
Cap Endonuclease Inhibitor Pharmaceutical	Exploratory	4	3	25.0%	v1	Legacy
Dpp4 Gliptin Pharmaceutical	Exploratory	8	3	62.5%	v1	Legacy
Phenothiazine Aminoalkyl Pharmaceutical	Exploratory	7	3	57.1%	v1	Legacy
Indolocarbazole Kinase Inhibitor Pharmaceutical	Exploratory	8	3	62.5%	v1	Legacy
Arylsulfonamide amino-alc Pharmaceutical	Validated	6	3	50.0%	v1	Legacy
Cardiac Glycoside Cardenolide Pharmaceutical	Exploratory	4	2	50.0%	v1	Legacy
Anthracycline Aminoglycoside Topoisomerase Pharmaceutical	Exploratory	10	2	80.0%	v1	Legacy
Podophyllotoxin Glycoside Topoisomerase Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Racetam SV2A Pharmaceutical	Validated	79	2	97.5%	v1	ChEMBL 36
ALK inhibitors Pharmaceutical	Exploratory	18	2	88.9%	v1	Legacy
Propylamine antihistamines Pharmaceutical	Exploratory	11	2	81.8%	v1	Legacy
Arylcyclohexylamines Pharmaceutical	Exploratory	19	2	89.5%	v1	Legacy
Thienopyridines Pharmaceutical	Exploratory	6	2	66.7%	v1	Legacy
NK1 morpholines Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Finasteride/Dutasteride 5AR Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Edoxaban FXa Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Migalastat alpha-Gal-A Pharmaceutical	Exploratory	7	2	71.4%	v1	Legacy
Cisapride-type Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Aryloxy phenethylamines Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Phenicol antibiotic Pharmaceutical	Exploratory	8	2	75.0%	v1	Legacy
Amino Acid Thiol Pharmaceutical	Exploratory	4	2	50.0%	v1	Legacy
Aryloxy Alkanoic Acid Ppar Pharmaceutical	Exploratory	3	2	33.3%	v1	Legacy
Imidazothiazole Anthelmintic Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Phenylpropanolamine Sympathomimetic Pharmaceutical	Exploratory	7	2	71.4%	v1	Legacy
Propargylaminoindan Mao Inhibitor Pharmaceutical	Exploratory	5	2	60.0%	v1	Legacy
Sulfhydryl Amino Acid Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Thyroid Amino Acid Pharmaceutical	Exploratory	3	2	33.3%	v1	Legacy
Steroid Bile Acid Fxr Agonist Pharmaceutical	Exploratory	18	2	88.9%	v1	Legacy
Bile Acid Taurine Pharmaceutical	Exploratory	4	2	50.0%	v1	Legacy
Indazolecarbonyl Endo Tropane Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Androstane Dione Methylene Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Diaminohexose Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Ribose Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Pyrrolo Phenanthridine Alkaloid Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Secosteroid Vitamin D Analog Pharmaceutical	Exploratory	2	2	0.0%	v1	Legacy
Prostaglandin E1 Cyclopentanone Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Pseudomonic Acid Isoleucyl Trna Synthetase Antibiotic Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Glycopeptide Antibiotic Pharmaceutical	Exploratory	8	1	87.5%	v1	Legacy
Indole Alkaloid Strychnos Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oligonucleotide Telomerase Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Fusidane Steroid Antibiotic Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Arylpropionic acids Pharmaceutical	Validated	94	1	98.9%	v1	ChEMBL 36
ACCase herbicides Agricultural	Validated	16	1	93.8%	v1	Legacy
Catecholamine (amino acid) Pharmaceutical	Validated	18	1	94.4%	v1	Legacy
Pyrrolidinone endocyclic Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
PARP inhibitors Pharmaceutical	Exploratory	20	1	95.0%	v1	Legacy
Diamide insecticides Agricultural	Exploratory	11	1	90.9%	v1	Legacy
Oxazolidinone antibiotics Pharmaceutical	Validated	20	1	95.0%	v1	Legacy
JAK pyrrolopyrimidines Pharmaceutical	Exploratory	34	1	97.1%	pending-subclassification	Legacy
Acyclic nucleoside phosphonates Pharmaceutical	Exploratory	4	1	75.0%	v1	Legacy
Paroxetine SSRI Pharmaceutical	Exploratory	5	1	80.0%	v1	Legacy
Eliglustat GCS Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Trofinetide IGF-1 mimic Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Rimegepant CGRP Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Evocalcet CaSR Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Avacopan C5aR1 Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Trans-THC dibenzopyran CB1 Pharmaceutical	Exploratory	10	1	90.0%	v1	Legacy
Tolterodine-type Pharmaceutical	Exploratory	5	1	80.0%	v1	Legacy
Itopride-type Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Nirogacestat gamma-secretase Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Maralixibat ASBT Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Sertraline SSRI Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Iptacopan factor B Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Vorasidenib mIDH1/2 Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oteseconazole CYP51 Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Lonafarnib FNT Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Arimoclomol HSR Pharmaceutical	Exploratory	4	1	75.0%	v1	Legacy
Methadone class Pharmaceutical	Exploratory	9	1	88.9%	v1	Legacy
Imidazole antifungal Pharmaceutical	Exploratory	8	1	87.5%	v1	Legacy
Aminobenzothiazole Dopamine Agonist Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Aminotetralin Dopamine Agonist Pharmaceutical	Exploratory	6	1	83.3%	v1	Legacy
Biphenyl Morpholine Hedgehog Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Carbocyclic Nucleoside Antiviral Pharmaceutical	Exploratory	7	1	85.7%	v1	Legacy
Cyclopentaindole Dp1 Antagonist Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Dideoxyribonucleoside Nrti Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Diphenyl Propylamine Antitussive Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Imidazopyrazole Aryl Cyp11B Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indole Peptide Ghrelin Agonist Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Pyrrolidinyl Purine Acrylamide Fgfr Covalent Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Thieno Thiazine Sulfonamide Cai Pharmaceutical	Exploratory	4	1	75.0%	v1	Legacy
Ureido Thiolane Vitamin Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Cladribine Chloropurine Deoxyribonucleoside Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Fosfomycin Epoxide Phosphonate Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Melagatran Azetidinyl Amidine Thrombin Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Neuraminidase Cyclohexene Inhibitor Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Norbornane Imide Antiviral Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Penem Thioether Antibiotic Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Sapropterin Tetrahydropterin Cofactor Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Tetracycline Antibiotic Pharmaceutical	Exploratory	20	1	95.0%	v1	Legacy
Indanone-benzylpiperidine Pharmaceutical	Validated	2	1	50.0%	v1	Legacy
15 Membered Azalide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminopyrimidine Acrylamide Pyrrolidinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bemcentinib Pyrrolidinyl Tetrahydronaphthalenamine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzoisoxazoloazepinyl Chlorophenyl Bet Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Brigimadlin Pyrazoloisoquinolinyl Chlorophenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Camonsertib Morpholinyl Pyrazolopyridazine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Casdatifan Polyfluoro Indanyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ceralasertib Morpholinyl Pyrrolopyridine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Derazantinib Diarylmethyl Quinazolinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Dihydropyrimidinone Chloromethoxyanilino Dioxolanylmethyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Diphenylalaninyl Leucyl Lysyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Emavusertib Piperidinol Pyridinyloxazolyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Epothilone Lactam Macrolide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Eribulin Halichondrin Macrocyclic Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Exarafenib Pyridinyl Morpholinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Fluoropyridinyl Glutamyl Urea Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Fluoropyrrolidinyl Indazolyl Pyrimidine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Iclepertin Bicycloproline Trifluoromethylisoxazolyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Idasanutlin Pyrrolidine Dichlorofluorophenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Inavolisib Oxazolidinone Imidazobenzoxazepine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indole Thiazolopyrimidine Piperazinyl Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Indoline Difluoroethanol Azetidine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Menthyl Anilide Trpm8 Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Milademetan Spiropiperidyl Oxindole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Navtemadlin Piperidinone Dichlorophenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Olcegepant Dibromotyrosyl Lysyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Olomorasib Piperazinyl Benzoxazinone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oxadiazole Phenoxy Propanediol Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Palazestrant Azetidinyl Dihydrocarbazolyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Piperidinyl Indolylmethyl Ethoxypiperidinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrimidinyl Piperidine Pyrrolidine Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Samuraciclib Pyrazolopyridazinyl Piperidinol Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Siremadlin Pyrroloimidazolone Chlorophenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Thiazolyl Difluorophenyl Triazolium Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Thienopyrimidine Sulfinyl Piperidinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Trabectedin Ecteinascidin Tetrahydroisoquinoline Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Triazine Antidiabetic Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Vepdegestrant Indanyl Piperidinylmethyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Morpholine Diazepanone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Dioxolane Piperidine Phenyl Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Ribofuranoside Triazolecarboxamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Arabinofuranoside Adenine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bicyclic Depsipeptide Disulfide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Morpholine Pyrimidine Dimethyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyclohexane Difluoro Benzenesulfonamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Naphthol Glucuronide Xanthene Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Adenosine Deazapurine Aminobutanoyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tropane Indole Carboxylate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Isoquinoline Ethyl Methoxy Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indanamine Methyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrazine Indazole Hydroxypyrrolidine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Piperazine Indazole Neopentyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Piperidine Pyrimidine Aminopyrazole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indanamine Dichlorophenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Spiroindolone Cyclohexane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyclohexane Indolone Methylsulfonamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Quinazoline Piperidinone Bromide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyclopentane Amino Benzothiadiazine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzoxazine Benzophenone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrrolidine Oxetane Fluoropyridine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Sulfamate Substituted Fructopyranose Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Octahydrobenz G Quinoline Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Quinuclidine Dithiolane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oxandrolone Lactone Androstane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrazolo Androstane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Mineralocorticoid Pregnene Aldehyde Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Glucocorticoid Pregnene Triol Dione Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Thioester Glucocorticoid Androstane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ethynyl Estrene Dione Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Lincosamide Chloro Deoxylincomycin Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Lincosamide Methylthio Octose Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminocyclitol Trioxadecalin Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ansamycin Rifamycin Piperazinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ansamycin Rifamycin Pyridoimidazolyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminoglycoside Kanamycin Hydroxyaminobutyric Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Glucosamine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Glucosamine Ribose Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminoglycoside Streptidine Streptose Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aziridine Quinone Pyrrolizine Carbamate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Meso Dimercaptosuccinic Acid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Androstadienol Pyridinyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Potassium Competitive Acid Blocker Pyrrole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tropane Tropic Acid Ester Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tropane Tropic Acid Ester Levo Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Nortropanol Benzilic Acid Ester Quaternary Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Androstanone Hydroxyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Chloro Glucocorticoid Pregnane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Dissociative Glucocorticoid Pregnane Diol Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Azasteroid 4 Aza Androstane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Azasteroid 4 Aza Androstane Bis Trifluoromethyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Dihydroflavonol Dihydroquercetin Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ecdysteroid Insect Hormone Polyhydroxylated Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Flavanone Methoxytrihydroxy Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Flavanone Trihydroxy Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Flavonolignan Silymarin Component Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Labdane Diterpene Adenylyl Cyclase Activator Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Phytosterol Stigmastane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Phytosterol Stigmastene Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Sesquiterpene Lactone Germacranolide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Sesquiterpene Trilactone Ginkgo Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Terpene Trilactone Ginkgo Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Withanolide Steroidal Lactone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Endoperoxide Sesquiterpene Artemisinin Diol Pharmaceutical	Exploratory	2	1	50.0%	v1	Legacy
Cardenolide Aglycone Triol Pharmaceutical	Exploratory	3	1	66.7%	v1	Legacy
Indolizidine Iminosugar Mannosidase Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indolizidine Iminosugar Glucosidase Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzoquinone Ansamycin Hsp90 Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzoquinone Ansamycin Hsp90 Allylamino Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Macrolide Lactone Golgi Disruptor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Polyketide Macrolide Crm1 Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bufadienolide Epoxy Toad Steroid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bufadienolide Aglycone Toad Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminoquinoline Alkynyl Piperidine Tp53 Reactivator Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Guanylyl Cyclase C Agonist Peptide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Guanylyl Cyclase C Agonist Peptide Uroguanylin Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tripeptide Endothelin B Agonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Decapeptide Bradykinin B2 Antagonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Decapeptide Gnrh Antagonist Linear Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Decapeptide Gnrh Antagonist Linear Chloro Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tridecapeptide Alpha Msh Analog Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Decapeptide Gnrh Antagonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Decapeptide Gnrh Antagonist Acetyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyclic Heptapeptide Gpiib Iiia Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Synthetic Polypeptide Thrombin Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Omega Conotoxin Peptide Ntype Calcium Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cnp Analog Natriuretic Peptide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Glp2 Analog Peptide Intestinal Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Vitamin D Tachysterol Dihydro Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyano Deoxycytidine Nucleoside Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Triazole Orexin 2 Antagonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Morphinan Kappa Antagonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bisindolylmaleimide Pkc Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Morpholine Glucosylceramide Synthase Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Quinuclidine Alpha7 Nachr Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrimidine Tubulin Inhibitor Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Triazolopyridine Orexin Dual Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzisothiazole Piperazine Imide Cyclohexane Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Himbacine Carbamate Par1 Antagonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Phosphorothioate Antisense Oligo Apociii Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Nucleotide Phosphoramidate Uridine Ns5b Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Nucleotide Phosphoramidate Pyrrolotriazine Rdrp Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Bisbenzylisoquinolinium Nmb Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Sulfonamide Pyrazole Trifluoromethyl Capsid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Triterpenoid Enfumafungin Glucan Synthase Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ergoline Tripeptide D2 Agonist Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Biphenyl Carboxamide Hedgehog Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrimidine Piperazine Aminopyridine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Indole Quinazolinone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Aminopyrimidine Indole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Hydroxamic Acid Cinnamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrimidine Indole Acrylamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Isoquinoline Cyclopropylmethoxy Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Piperidine Bistrifluoromethyl Benzamide Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Quinazoline Piperidine Cyclopropylamine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzimidazole Piperazine Fluoropyridine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Phenylalanine Pyridazinone Methyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Trifluoromethyl Diazabicyclo Nonane Glp1 Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Artemisinin Ethyl Ether Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Quinuclidinyl Hydroxymethyl Xanthene Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Androstane Oxime Isothiazole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyridinyl Cyanamide Trimethoxyanthranilamide Fxa Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Dimethylphenylthio Piperidinyl Dimethylpyridine 5ht Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Macrocyclic Cyanofluorobenzofuranopyridazine Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tetrahydro Beta Carboline Chlorophenyl Carbamate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Biphenyl Aminosuccinyl Methylpentanoate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Glucocorticoid Acetonide Fluorosteroid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Phthalideisoquinoline Alkaloid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Chromanone Isoflavanone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oxacephem Antibiotic Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Triazole Carboxamidine Riboside Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Hydroxamic Acid Dienamide Hdac Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Gonane Ethynyl Diacetate Progestin Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Resorcylide Macrolactone Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Cyclopropylmethyl Dialkylphenol Anesthetic Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Ergoline Bromopyridyl Carboxylate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Oleanane Triterpenoid Hemisuccinate Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Amino Acid Hydroxymethyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Chlorophenyl Triazolyl Benzotriazole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Benzothiazepinone Methylenedioxyphenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrrolidinecarboxamide Oxindole Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Thiohydantoin Hydroxypropoxyphenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Fluoroleucyl Trifluoromethylbiphenyl Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Tetrahydroprotoberberine Alkaloid Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
Pyrazolopyridine Pyrrolidine Difluorophenyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrimidine Pyrrolidine Pde Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sulfonamide Benzotriazinone Propanoic Acid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morphinan Alkaloid Methoxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aryltetralin Lactone Lignan Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Prostaglandin E2 Cyclopentanone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chlorinated Corticosteroid Dipropionate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
19 Nortestosterone Ethynyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chromanochromanone Piperidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bisbenzylisoquinoline Macrocyclic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ansamacrolide Maytansinoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Depsipeptide Anthelmintic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzamide Chromanol Hdac Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dibenzo Oxepino Pyrrolidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridinone Chlorophenoxy Leucinyl Glucokinase Activator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzazepine Quinoxaline Nachr Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Sulfonylpropanoate Amyloid Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tetrahydrofuranyl Trimethylammonium Muscarinic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Lipopeptide Antibiotic Pharmaceutical	Exploratory	11	0	100.0%	v1	Legacy
Aryloxy Propanolamine Ipr Pharmaceutical	Exploratory	16	0	100.0%	v1	Legacy
16 Membered Macrolide Mycaminose Antibiotic Pharmaceutical	Exploratory	10	0	100.0%	v1	Legacy
β-blockers (N-tBu) Pharmaceutical	Validated	22	0	100.0%	v1	ChEMBL 36
Fentanyl-class Pharmaceutical	Exploratory	16	0	100.0%	pending-subclassification	Legacy
Pipecoloxylidides (N≥C3) Pharmaceutical	Validated	14	0	100.0%	v1	Legacy
N-methyl pipecoloxylidides Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
DHP (ester-sidechain) Pharmaceutical	Validated	16	0	100.0%	v1	ChEMBL 36
DHP (C4 ring-chiral) Pharmaceutical	Validated	43	0	100.0%	v4	ChEMBL 36
DHP (C4 symmetric-ester) Pharmaceutical	Exploratory	6	0	100.0%	v4	Legacy
Benzamide antipsychotics Pharmaceutical	Validated	306	0	100.0%	v2	ChEMBL 36
8-Aminoquinolines Pharmaceutical	Validated	22	0	100.0%	v2	ChEMBL 36
ACE inhibitors Pharmaceutical	Validated	23	0	100.0%	v1	ChEMBL 36
Proton pump inhibitors Pharmaceutical	Validated	16	0	100.0%	v1	ChEMBL 36
Axial atropisomers Pharmaceutical	Validated	21	0	100.0%	v7	ChEMBL 36
Triazole dioxolanes Agricultural	Exploratory	9	0	100.0%	v6	Legacy
Triazole open-chain Agricultural	Validated	14	0	100.0%	v6	Legacy
Triazole fused-ring Agricultural	Exploratory	6	0	100.0%	v6	Legacy
α-Carbon triazoles Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Metalaxyl (MeO-acetyl) Agricultural	Exploratory	5	0	100.0%	v1	Legacy
Benalaxyl (Ph-acetyl) Agricultural	Exploratory	5	0	100.0%	v1	Legacy
Coumarin anticoagulants Pharmaceutical	Validated	16	0	100.0%	v1	Legacy
SNRI antidepressants Pharmaceutical	Exploratory	18	0	100.0%	v1	Legacy
Neonicotinoids Agricultural	Exploratory	6	0	100.0%	v1	Legacy
Amino acid sulfoxides Pharmaceutical	Validated	8	0	100.0%	v1	Legacy
Fluoroquinolones Pharmaceutical	Exploratory	27	0	100.0%	v1	Legacy
Aminoazepanyl FQ Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Chloroacetanilides Agricultural	Exploratory	6	0	100.0%	v1	Legacy
Imidazolinones Agricultural	Exploratory	5	0	100.0%	v1	Legacy
3-OH Benzodiazepines Pharmaceutical	Exploratory	11	0	100.0%	v1	Legacy
FOP herbicides Agricultural	Exploratory	16	0	100.0%	v1	Legacy
Pyrethroid insecticides Agricultural	Exploratory	26	0	100.0%	v1	Legacy
Benzothiazepine CCBs Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Carbapenem antibiotics Pharmaceutical	Validated	32	0	100.0%	v1	Legacy
Cephalosporin antibiotics Pharmaceutical	Validated	88	0	100.0%	v1	Legacy
Amphetamines Pharmaceutical	Validated	22	0	100.0%	pending-subclassification	Legacy
Methylphenidate-type Pharmaceutical	Exploratory	16	0	100.0%	pending-subclassification	Legacy
SGLT2 gliflozins Pharmaceutical	Validated	18	0	100.0%	pending-subclassification	Legacy
Racetam anticonvulsants Pharmaceutical	Exploratory	4	0	100.0%	pending-subclassification	Legacy
IMiD/CELMoD Pharmaceutical	Validated	9	0	100.0%	v1	Legacy
DPP-4 cyanopyrrolidines Pharmaceutical	Exploratory	8	0	100.0%	v1	Legacy
Modafinil-type Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Cyclopyrrolones Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Leukotriene antagonists Pharmaceutical	Exploratory	6	0	100.0%	v1	Legacy
Pyridazinone inodilators Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
Camptothecin topo-I inhibitors Pharmaceutical	Exploratory	21	0	100.0%	v1	Legacy
Tadalafil-class PDE5 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Apremilast PDE4 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Eslicarbazepine Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Crizotinib ether class Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Solifenacin Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Sacubitril Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
PGF2α analogs Pharmaceutical	Exploratory	32	0	100.0%	v1	Legacy
Ezetimibe-type azetidinones Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lacosamide Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Rivaroxaban-type Xa Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Nitroimidazooxazines Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Phosphoramidate ProTides Pharmaceutical	Exploratory	10	0	100.0%	v1	Legacy
Abiraterone-type steroids Pharmaceutical	Exploratory	7	0	100.0%	v1	Legacy
Lorlatinib macrocycle Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cobimetinib MEK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tamsulosin alpha1A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dorzolamide-type CA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ramelteon MT1/MT2 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Letermovir terminase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Avapritinib KIT Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Bortezomib boronates Pharmaceutical	Exploratory	7	0	100.0%	v1	Legacy
Carfilzomib epoxyketones Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Daclatasvir NS5A Pharmaceutical	Exploratory	7	0	100.0%	v1	Legacy
Acalabrutinib BTK Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Eletriptan triptan Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Larotrectinib pan-TRK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Romidepsin depsipeptide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vorapaxar PAR-1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tezacaftor CFTR Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Gepant spiro CGRP Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Encorafenib BRAF Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ivosidenib mIDH1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Elexacaftor CFTR Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nirmatrelvir Mpro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Velpatasvir NS5A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pibrentasvir NS5A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzindene prostacyclin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ozanimod S1P Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Sotorasib KRAS-G12C Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Ledipasvir NS5A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Elbasvir NS5A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Grazoprevir NS3/4A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pirtobrutinib BTK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Repotrectinib NTRK/ROS1/ALK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sotagliflozin SGLT1/2 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lemborexant DORA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Suvorexant DORA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Capivasertib AKT1/2/3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Zanubrutinib BTK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Acrylamide-pip BTK Pharmaceutical	Validated	3	0	100.0%	v1	Legacy
Daridorexant DORA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Mavacamten myosin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Atogepant CGRP Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pralsetinib RET Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Mirabegron β3-AR Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vibegron β3-AR Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cinacalcet CaSR Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cenobamate Na/GABA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tasimelteon MT1/MT2 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lifitegrast LFA-1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lumateperone 5-HT2A Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Belzutifan HIF-2α Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Biphenyl Benzimidazole Trifluoromethoxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oxazaphosphorine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dicyclohexyl Piperidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Deoxynojirimycin Hydroxyethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Eluxadoline Mu Delta Opioid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Methylenedioxyphenyl Pentenol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morpholinyl Pyrazolopyridine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Triazinone Benzoyl Morpholine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nitroimidazole Propanol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Thiadiazine Propionamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclopentyl Mandelate Pyrrolidinium Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dichlorophenoxy Imidazoline Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pregnane 3,20 Dione Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Methylpregnane Dione Acetyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Retropregnadiene Dione Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Macrocyclic Pyrimidine Pyrrolopyridazinone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Olutasidenib mIDH1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ambrisentan ETA Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Solriamfetol DAT/NET Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Finerenone nsMRA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tirabrutinib BTK Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Glasdegib SMO Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Ipatasertib AKT Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Maribavir UL97 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Ritlecitinib JAK3/TEC Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Mavorixafor CXCR4 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Berotralstat plasma kallikrein Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Ergoline D2 agonist Pharmaceutical	Exploratory	30	0	100.0%	v1	Legacy
Allopregnanolone neurosteroid GABA-A Pharmaceutical	Exploratory	61	0	100.0%	v1	Legacy
Lasofoxifene tetrahydronaphthalenol SERM Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Lurasidone benzisothiazole D2/5-HT2A Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Talazoparib tetrahydropyridophthalazinone PARP Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Idelalisib fluoroquinazolinone PI3Kdelta Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Carbazole triptans Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Flecainide-type Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
JAK inhibitors (S-active) Pharmaceutical	Exploratory	7	0	100.0%	v1	Legacy
Tricyclic piperidinylidenes Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Trihexyphenidyl-type Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Brensocatib DPP1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Escitalopram SSRI Pharmaceutical	Exploratory	6	0	100.0%	v1	Legacy
Adagrasib KRAS-G12C Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Etrasimod S1P modulator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Omaveloxolone Nrf2 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lenacapavir HIV-1 capsid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Fezolinetant NK3 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Zavegepant CGRP Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Suzetrigine NaV1.8 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Crinecerfont CRF1 Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Odevixibat ASBT Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Linerixibat ASBT Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tegoprazan P-CAB Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Zuranolone GABA-A PAM Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Remimazolam GABA-A BZD Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Elacestrant SERD Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Seladelpar PPARδ Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Ibrexafungerp glucan synthase Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Aficamten cardiac myosin Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Danicopan Factor D Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Tovorafenib pan-RAF Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Vanzacaftor CFTR Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Darifenacin M3 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Valbenazine VMAT2 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Vamorolone GR-dissociative Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Atrasentan ETA Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Mirdametinib MEK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pamiparib PARP Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Gepotidacin Topo Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oliceridine μOR-biased Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Ponesimod S1P1 Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Taletrectinib ROS1/NTRK Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Levacetylleucine NPC Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Elinzanetant NK1/NK3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Eravacycline 30S Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Omadacycline 30S Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Asciminib STAMP BCR-ABL Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
TZD/glitazone Pharmaceutical	Exploratory	32	0	100.0%	v1	Legacy
Phenylalkylamine CCB Pharmaceutical	Exploratory	16	0	100.0%	v1	Legacy
Phenylmorpholine Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Diazabicyclooctanone BLI Pharmaceutical	Exploratory	7	0	100.0%	v1	Legacy
Ergot lysergic amide Pharmaceutical	Exploratory	23	0	100.0%	v1	Legacy
Isoxazoline antiparasitic Pharmaceutical	Exploratory	9	0	100.0%	v1	Legacy
Cannabinoids (CBD) Pharmaceutical	Exploratory	18	0	100.0%	v1	Legacy
Amino Acid Nucleoside Prodrug Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Aminocyclohexyl Ether Antiarrhythmic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminopropanamide Rock Inhibitor Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
Antifolate Glutamate Pharmaceutical	Exploratory	10	0	100.0%	v1	Legacy
Aryl Thrombopoietin Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Azetidine Piperidine Mek Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzazepine Serotonin Agonist Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Benzazepinone If Channel Blocker Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzoxazinone Nnrti Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzoyl Tyrosyl Aminobenzoate Diagnostic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzylpenicillin Beta Lactam Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Biphenyl Tetrazole Sartan Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bisdioxopiperazine Cardioprotectant Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Boronate Proteasome Inhibitor Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Carbamyl Glutamic Acid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Carbazole Sulfonamide Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Cftr Corrector Pyrrolidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Colchicine Tropolone Pharmaceutical	Exploratory	6	0	100.0%	v1	Legacy
Cyclic Boronate Beta Lactamase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diarylmethoxy Piperidine Antihistamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diarylquinoline Atp Synthase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dipeptide Alkylating Amino Acid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diphenyl Methadone Analog Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diphenylmethyl Sulfinyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dithiolane Imidazole Antifungal Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ethylenediamine Antimycobacterial Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flavan 3 Ol Pharmaceutical	Exploratory	12	0	100.0%	v1	Legacy
Fluorobenzyloxy Aminoamide Maob Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Galantamine Benzofuranazepine Acetylcholinesterase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Guanidino Amino Acid Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
HIV protease inhibitor Pharmaceutical	Exploratory	21	0	100.0%	v1	Legacy
Imidazole Carboxylate Anesthetic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Imidazole Dioxolane Ketoconazole Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Imidazole Lactone Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Imidazole Methylphenethyl Alpha2 Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indenofuran Melatonin Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indolecarbonyl Benzimidazole 5Ht3 Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Indoline Alpha1 Blocker Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Iodinated Tyrosine Thyroid Hormone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoquinoline Sulfonamide Nhe3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoquinolinone 5Ht3 Antagonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoxazolidinone Antibiotic Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Meglitinide Benzoic Acid Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Meglitinide Phenylalanine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morpholine Anorectic Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Natural Amino Acid Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Nipecotic Acid Dithienylbutenyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nitrogen Mustard Amino Acid Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
Nitroimidazooxazole Antitubercular Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nucleotide Phosphonamide Antiviral Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oxapenam Beta Lactamase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oxazolidinone Tryptamine Triptan Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pantothenate Provitamin Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Phenoxypenicillin Beta Lactam Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Phenyl Carbamate Cholinesterase Inhibitor Pharmaceutical	Exploratory	10	0	100.0%	v1	Legacy
Phenylaminoethanol Sympathomimetic Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Phenylpropylamine Analgesic Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Piperidinyl Cyclohexyl Antihistamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pteroyl Glutamate Vitamin Pharmaceutical	Exploratory	18	0	100.0%	v1	Legacy
Pyrazolopyrimidine Btk Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrimidine Pde5 Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrimidine Tryptophan Hydroxylase Inhibitor Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Pyrimidone Gnrh Antagonist Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Pyrrolidine Carboxamide Kinase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrrolidine Pyridine Alkaloid Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
Pyrrolopyrimidine Antifolate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinazoline Antiviral Cmv Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinazoline Egfr Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinolone Integrase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinuclidinyl Muscarinic Antagonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Spirobenzofuranone Antifungal Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Spirolactam Nk1 Antagonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Threitol Bismethanesulfonate Alkylating Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Trimethylammonium Hydroxybutanoate Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Tripeptide Hormone Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Tyrosine Derived Gpiibiiia Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aliskiren Aminohydroxyalkyl Carboxamide Renin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Atovaquone Hydroxynaphthoquinone Chlorophenylcyclohexyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chlorin Porphyrin Photosensitizer Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cisatracurium Bis Benzylisoquinolinium Nmb Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclopentane Neuraminidase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dichlorophenyl Piperazinyl Cyclohexane Urea D3 D2 Partial Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dinucleotide P2Y2 Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dolasetron Indolecarbonyl Azatricycloundecanone 5Ht3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Fluoroamino Acid Diagnostic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Macrocyclic NS3 PI Pharmaceutical	Exploratory	19	0	100.0%	v1	Legacy
Macrolide Tiacumicin Antibiotic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Maraviroc Tropane Triazole Ccr5 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Mibefradil Tetrahydronaphthalenyl Benzimidazole Ccb Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Norbornane Anhydride Terpenoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vinyl-GABA Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Pyrrolizine carboxylate Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Pyranoindole acetate Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Pyrazinoisoquinoline Pharmaceutical	Validated	2	0	100.0%	v1	Legacy
Piperazinoazepine Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Benzimidazole-azepane Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Cyanoquinoline-pyrrolidine Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Bipyridinyl-methylpip BTK Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Azetidine-CF3-JAK Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Dibenzazepine-pip Pharmaceutical	Validated	2	0	100.0%	v1	Legacy
Phenylazepane Pharmaceutical	Validated	1	0	100.0%	v1	Legacy
Estrane Pharmaceutical	Exploratory	13	0	100.0%	v1	Legacy
19-Nor-progestin Pharmaceutical	Exploratory	19	0	100.0%	v1	Legacy
Spirolactone Pharmaceutical	Exploratory	12	0	100.0%	v1	Legacy
14 Membered Macrolide Pharmaceutical	Exploratory	4	0	100.0%	v1	Legacy
Bicalutamide Arylsulfonyl Hydroxypropionanilide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Echinocandin Cyclic Lipopeptide Pharmaceutical	Exploratory	5	0	100.0%	v1	Legacy
Imlunestrant Chromenoquinoline Azetidinylethoxyphenyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Anilide Anesthetic Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Piperazine Propanediol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bicyclic Lactone Chloroethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrazole Indanone Aminomethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phenylpropylamine Methylphenoxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Octahydrobenzimidazolone Piperazinylpyrimidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Trifluoromethyl Oxazolidinone Naphtyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoquinoline Carboxamide Trifluoro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoxazole Dihydropyran Spiro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Exatecan Glycolate Maleimide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dinucleotide Cytidine Guanosine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Imidazoisoindole Cyclohexanol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Hydroxyquinoline Propyl Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Trifluoromethylphenoxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Triazolopyridine Pyrrolidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridine Dihydrobenzofuran Tetrazole Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridazine Pyrrolidine Trifluoromethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Thienotriazolodiazepine Methyl Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Morpholine Chromanone Pyridine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydrobenzofuran Phenylpropanoic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrazole Piperidine Benzoxazinone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indole Cyclohexane Sulfonamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glutamic Acid Ethylamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morphinan Methoxy Diene Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Adenosine Dichloropyrimidine Methylthio Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Valiolamine Cyclohexane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Penicillin Aminophenylacetyl Methyleneamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Xanthine Norbornyl Propyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Adenosine Pyrazole Methylcarboxamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pregnane Diol Dione Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Estrane Enone Ol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Androstane Isoxazole Enol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ansamycin Rifamycin Spiropiperidyl Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Podophyllotoxin Aryltetralin Lactone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pseudotetrasaccharide Alpha Glucosidase Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Steroidal Bis Quaternary Ammonium Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Steroidal Monoquaternary Ammonium Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Steroidal Monoquaternary Ammonium Allyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ajmaline Propyl Derivative Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Strychnos Dimethoxy Alkaloid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Iboga Indole Alkaloid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indole Alkaloid Yohimbine Related Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Bisbenzylisoquinoline Alkaloid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bufadienolide Rhamnoside Cardiac Glycoside Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bisbenzylisoquinoline Quaternary Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Guanidinium Aminoperhydroquinazoline Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ileal Bile Acid Transporter Inhibitor Benzyl Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Quaternary Ammonium Scopine Thienyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glucosamine Nitrosourea Alkylating Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tigliane Diterpene Ester Protein Kinase C Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinazoline Dimethylamino Butenamide Egfr Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glp1 Receptor Agonist Peptide Acylated Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glp1 Receptor Agonist Peptide Acylated Long Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Gip Glp1 Dual Agonist Peptide Acylated Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Peptidomimetic Nitrile Protease Inhibitor Sars Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Gamma Cyclodextrin Thioether Reversal Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bis Benzylisoquinolinium Diester Neuromuscular Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Neprilysin Inhibitor Arb Combination Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Norprogesterone Oxo Phenylaminophenyl Sprm Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Peptide Cxcr4 Antagonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Taxane Benzoyl Acetyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Ethylnetilmicin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
17alpha Hydroxyprogesterone Methyl Acetate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
17alpha Hydroxyprogesterone Caproate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
19 Norprogesterone Methylene Acetate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
19 Norprogesterone Methylene Acetate Ring Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Testosterone 17alpha Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydrotestosterone Hydroxymethylene Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Testosterone 9alpha Fluoro 11beta Hydroxy Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morpholine Tert Butylphenyl Methylpropyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Epothilone Macrolide Thiazolyl Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Estradiol 17alpha Ethynyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydrotestosterone 1alpha Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydrotestosterone 1 Methyl Dehydro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Testosterone 1 Dehydro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
19 Nortestosterone Triene Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Unsaturated Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Spirostane Sapogenin Steroidal Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cardenolide Aglycone Tetraol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinolinone Formamide Hydroxyphenethylamine Laba Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ketolide Macrolide Quinolyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridinylsulfonyl Diazaspiro Phenylpropanoyl Pkr Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phytosterol Ergostane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sesquiterpene Lactone Serca Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lupane Triterpenoid Pentacyclic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Labdane Diterpene Lactone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinone Methide Triterpenoid Friedelane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diterpene Triepoxide Abietane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bufadienolide Toad Steroid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Spirostane Sapogenin Ketone Steroidal Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ursane Pentacyclic Triterpenoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oleanane Pentacyclic Triterpenoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oleanane Triterpenoid Keto Acid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lupane Pentacyclic Triterpenoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Undecapeptide Calcineurin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Secosteroid Hydroxypropyloxy Vitamin D Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Secosteroid 25 Hydroxyvitamin D3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminoglycoside Deoxystreptamine Hydroxyaminobutyric Dibekacin Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Lincosamide Pyrrolidine Veterinary Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Biphenyl Indole Proline Ns5a Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Secosteroid 19 Nor Vitamin D2 Analog Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nitroimidazooxazine Trifluoromethoxybenzyl Antitb Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Carbapenem Thiazolyl Azetidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Secosteroid 1alpha Hydroxy Vitamin D2 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Streptogramin Macrolactone Antibiotic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Peptide Disulfide Calcimimetic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Halogenated Corticosteroid Fluoro Chloro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pregnane 21 Hydroxy Mineralocorticoid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cephalotaxine Ester Protein Synthesis Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aziridine Quinone Crosslinker Antibiotic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lycopodium Aminoquinolone Ache Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aureolic Acid Glycoside Antitumor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nitrosourea Glucoside Alkylator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin D3 Dihydroxy Secosteroid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin D3 1alpha Hydroxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin D3 Secosteroid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin D2 Secosteroid Ergosterol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glucocorticoid Receptor Modulator Pyrimidine Sulfonyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oxepanoprolinamide Lincosamide Ribosome Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinolizidine Alkaloid Pyridone Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Phosphonic Acid Epoxide Antibiotic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Progestin 6 Chloro 17alpha Acetoxyprogesterone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Progestin Antiandrogen Chloro Medroxyprogesterone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Progestin 16alpha17alpha Dihydroxyprogesterone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Factor Xia Inhibitor Macrocyclic Urea Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Factor Xia Inhibitor Pyrazole Azetidine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Anthracycline Liposomal Dna Intercalator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Anthracycline Morpholinyl Semisynthetic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Anthracycline Albumin Binding Prodrug Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Macrolide Polyketide Epothilone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lipopolysaccharide Transporter Inhibitor Macrocyclic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flavonolignan Silymarin Taxifolin Coniferyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bacteriochlorophyll Palladium Photosensitizer Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flavanone Glycoside Rutinoside Hesperetin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cardiac Glycoside Oleandrigenin Oleandroside Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Androgen 3beta Hydroxy Androst 5 En 17 One Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cardiac Aglycone Strophanthidin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Enediyne Aminosugar Calicheamicin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclohexene Carboxylic Dihydroxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclohexane Carboxylic Trihydroxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Steroid 3beta Hydroxy Pregn 5 En 20 One Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Muramyldipeptide Phospholipid Immunostim Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Peptide Antitubercular Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Peptide Tuberactinomycin Antitb Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Glycopeptide Bithiazole Antitumor Antibiotic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chromopeptide Phenoxazine Antitumor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclic Peptide Antibiotic Thiazoline Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nucleoside Methionine Adenosyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Octapeptide Somatostatin Analog Disulfide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Octapeptide Somatostatin Analog Disulfide Cyclic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sulfonamide Hbv Capsid Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Carbapenem Boronic Acid Bli Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Methyldigitoxoside Cardenolide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ansamycin Hsp90 Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tetraene Macrolide Antifungal Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lipid Cytarabine Prodrug Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzothiepine Asbt Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amidinophenyl Factor Xa Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quassinoid Antineoplastic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Polyketide Tubulin Stabilizer Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydropyran Macrolide Tubulin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Hydroxamate Pdf Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclopropyl Phenol Anesthetic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chlorophenyl Gaba B Agonist Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Cyclic Undecapeptide Cyclophilin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrazole Aurora Kinase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Halofenate Uricosuric Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Oleandrose Macrolide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Secosteroid Vitamin D Analog Sulfonylbutyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dolastatin Peptide Auristatin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dolastatin Peptide Auristatin Mmae Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tetrapeptide Aromatic Cardiolipin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Lipopeptide Myristoyl Pres1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Carnitine Acetyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Ureido Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tripeptide Gamma Glutamyl Cysteinyl Glycine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin B2 Isoalloxazine Ribityl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin C Lactone Enediol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin E Chromanyl Phytyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phenylethylmethylamino Carbamate Ache Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Naphthalenol Pyrrolidine Serm Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sulfonamide Ethoxyphenoxy Alpha1 Blocker Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridyl Orexin Dual Antagonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ribose Adenosine A3 Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diterpene Vanilloid Trpv1 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Isoxazole Sulfonyl Myosin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Imidazolyl Benzocycloheptanone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminosteroid Bispiperazinium Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Androstanolone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Epoxy Cyano Androstane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperazine Acetamide Sodium Channel Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Androstane Propanoyloxy Antiandrogen Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Fluoro Acetonide Chloroacetyl Corticosteroid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyridine Oxyphenyl Piperidinyl Sst2 Agonist Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Biphenyl Carboxylic Kallikrein Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinuclidine Ester Muscarinic Ophthalmic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Trifluoromethyl Amphetamine Dextro Serotonin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperazine Carbamate Quinazoline Egfr Cns Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morphinan Nor Ketone Opioid Metabolite Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Quinazoline Acrylamide Her2 Covalent Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrimidine Methylimidazole Mek Raf Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrimidine Methyl Aniline Fak Kinase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Amide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Aromatic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Branched Chain Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Amino Acid Diamino Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Dicarboxylic Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Amino Acid Imidazole Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Amino Acid Nmda Modulator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Pyrrolidine Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Amino Acid Thioether Carboxymethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Acid Thiol Acetyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Amino Sugar Glucosamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Androgen Androst 4 Ene 317 Dione Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diaminopyrimidine Chromene Dhfr Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flavanone Glycoside Neohesperidoside Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flavone Glucuronide Baicalein Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glucagon Peptide Analog Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Hydroxy Androstanedione Aromatase Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Monosaccharide Aldohexose Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Monosaccharide Aldohexose Galacto Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Monosaccharide Aldopentose Xylo Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nucleoside Deoxycytidine Analog Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Nucleoside Purine Ribose Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Nucleoside Thymidine Analog Deoxy Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Quinazoline Sos1 Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Sugar Lactone Glucurono Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Threonine Nmda Modulator Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Triacetyl Oleandrose Macrolide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Uronic Acid Glucuronic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin Folate 5formyltetrahydro Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vitamin Lipoic Dithiolane Pentanoic Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzisoxazole Piperidinyl Methoxyphenyl Hydroxyethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzaldehyde Oxime Fluoroamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrrolidine Triazolone Quinoline Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrrolopyrimidine Piperidinone Acrylamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Difluorophenyl Piperidine Cyclopropylamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzimidazole Piperazine Cyanopyridine Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Thiohydantoin Spirocyclobutane Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Biphenyl Urea Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzimidazole Diazepinone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Purine Morpholine Pyridineamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Bisquinoline Piperazine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinoline Cyclopropylcarboxamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrrolo Pyrimidine Biaryl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydropyridine Cyanophenyl Difluoroamide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indolinone Pyrrole Ethylamine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzamide Piperidinone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pentasaccharide Sulfated Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phenoxazone Cyclopeptide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzoquinolizine Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Ergoline Allyl Urea Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Diphenylheptanone Dimethylamino Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Benzisoxazolyl Piperidinyl Pyrimidinone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Chlorophenyl Aminopropiophenone Tert Butyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Cyclohexylacetic Acid Aminomethyl Carbamate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Carbazolone Imidazolyl Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Glycine Amide Dimethoxyphenyl Hydroxy Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dimethylaminoethyl Methylbenzhydryl Ether Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Methylphenoxy Oxazolidinone Dimethyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Propanediol Dicarbamate Isopropyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Quinazoline Furanoyl Tetrahydro Aminopropyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Imidazolylmethyl Oxodihydrocarbazolone 5ht3 Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Pyrrolopyridine Hydroxytrifluoromethyl Piperazinyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Purine Phenethylamino Cdk Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Thiolato Gold Tetraacetyl Glucopyranose Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Gonadotropin Releasing Decapeptide Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Gonadotropin Releasing Nonapeptide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Vasopressin Cyclic Peptide Analog Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Oxytocin Cyclic Peptide Thioether Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Letaxaban Hydroxysulfonyl Naphthyl Piperidinyl Tetrahydropyrimidinone Fxa Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Flesinoxan Benzodioxan Piperazinyl Fluorobenzamide 5ht1a Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Peptide Cyclic Disulfide Il17 Inhibitor Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tropane Epoxide Phenylacetate Alkaloid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morphinan Methyl Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aminophenylacetamido Cephalosporin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Morphinan Cyclopropylmethyl Diol Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Indoloquinazolinone Alkaloid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Tropane Benzoyloxy Carboxylate Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Aryltetralin Lignan Lactone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Piperidine Iminosugar Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Dihydroxypropyl Dihydropterin Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phthalimido Glutarimide Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Phenyl Hydroxycoumarinyl Butanone Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy
Methyltetrahydropteroyl Glutamic Acid Pharmaceutical	Exploratory	1	0	100.0%	v1	Legacy

Error distribution (validated compound classes)

Statins

18 (17.8%)

tert-Carbinol triazole

14 (13.9%)

Aryl-ethanolamines

11 (10.9%)

Amino-alcohols (REDACTED)

9 (8.9%)

Pyrimidine nucleosides

9 (8.9%)

Morphinan antagonists

8 (7.9%)

Diaryl aminoether

7 (6.9%)

Morphinan agonists

6 (5.9%)

Catecholamines (3,4-diol)

6 (5.9%)

PI3K inhibitors

3 (3.0%)

Arylsulfonamide amino-alc

3 (3.0%)

Racetam SV2A

2 (2.0%)

Arylpropionic acids

1 (1.0%)

ACCase herbicides

1 (1.0%)

Catecholamine (amino acid)

1 (1.0%)

Oxazolidinone antibiotics

1 (1.0%)

Indanone-benzylpiperidine

1 (1.0%)

How wrong predictions are identified

Wrong predictions are identified through leave-one-out (LOO) cross-validation against ChEMBL release 36. For each compound in a compound class, we remove it from the training set, predict its chirality using the compound class's computational method, and compare to the known CIP label parsed from the compound's SMILES via RDKit. A prediction is “wrong” when the predicted active enantiomer (R or S) does not match the experimentally determined assignment.

Compound classes without ChEMBL cross-validation data (shown as “Legacy only”) use prospective blind validation instead: compounds were selected and locked before predictions were run.

Read the full methodology →