| Name (Click to Download) | Abbreviation | Category | Learning Task | #Molecules |
| Ames | ames | Toxicity | Classification | 7,653 |
| Avian | avian_tox | Toxicity | Classification | 579 |
| BBB (CNS) | bbb_cns | Distribution | Regression | 153 |
| BBB (logBB) | bbb_logbb | Distribution | Classification | 3,203 |
| Breast cancer resistance protein inhibitor | bcrp | Metabolism | Classification | 694 |
| Bee tox | bee_tox | Toxicity | Classification | 182 |
| Bioconcentration factor | bioconcF | Toxicity | Regression | 676 |
| Biodegradation | biodegradation | Toxicity | Classification | 1,660 |
| Boiling point | bp | General Properties | Regression | 5,402 |
| Caco 2 (Intestinal permeability) | caco2_reg | Absorption | Regression | 2,473 |
| Carcinogenicity | carcinogenicity | Toxicity | Classification | 1,632 |
| Clearance | cl | Excretion | Regression | 835 |
| Marine tox (crustacean) | crustacean | Toxicity | Classification | 666 |
| Drug metabolism (cyp1a2 inhibitor) | cyp1a2_inhibitor | Metabolism | Classification | 19,891 |
| Drug metabolism (cyp1a2 substrate) | cyp1a2_substrate | Metabolism | Classification | 366 |
| Drug metabolism (cyp2c19 inhibitor) | cyp2c19_inhibitor | Metabolism | Classification | 19,652 |
| Drug metabolism (cyp2c19 substrate) | cyp2c19_substrate | Metabolism | Classification | 261 |
| Drug metabolism (cyp2c9 inhibitor) | cyp2c9_inhibitor | Metabolism | Classification | 19,283 |
| Drug metabolism (cyp2c9 substrate) | cyp2c9_substrate | Metabolism | Classification | 1,034 |
| Drug metabolism (cyp2d6 inhibitor) | cyp2d6_inhibitor | Metabolism | Classification | 19,700 |
| Drug metabolism (cyp2d6 substrate) | cyp2d6_substrate | Metabolism | Classification | 917 |
| Drug metabolism (cyp3a4 inhibitor) | cyp3a4_inhibitor | Metabolism | Classification | 23,040 |
| Drug metabolism (cyp3a4 substrate) | cyp3a4_substrate | Metabolism | Classification | 1,551 |
| Liver Tox | dili | Toxicity | Classification | 1,213 |
| Eye corrosion | eye_corrosion | Toxicity | Classification | 2,298 |
| Eye irritation | eye_irritation | Toxicity | Classification | 5,209 |
| Oral bioavailability 20% | f20 | Absorption | Classification | 1,005 |
| Maximum recommended daily dose | fdamdd_reg | Toxicity | Regression | 1,200 |
| Fraction unbound in human plasma | fu | Distribution | Regression | 2,377 |
| Liver tox | h_ht | Toxicity | Classification | 2,905 |
| Heart rhythm disorder | herg | Toxicity | Classification | 20,728 |
| Intestinal absorption | hia | Toxicity | Classification | 1,438 |
| Hydration energy | hydrationE | General Properties | Regression | 640 |
| Marine tox (Fathead minnow) | fm_reg | Toxicity | Regression | 867 |
| Marine tox (Daphnia magna) | lc50dm | Toxicity | Regression | 346 |
| logD (octanol-water distribution coefficient) | logd | General Properties | Regression | 10,629 |
| logP (octanol-water partition coefficient) | logp | General Properties | Regression | 1,4895 |
| logS (water solubility) | logs | General Properties | Regression | 9,964 |
| logVP (vapor pressure) | logvp | General Properties | Regression | 2,692 |
| Intestinal permeability (MDCK - Madin-Darby canine kidney) | mdck | Absorption | Regression | 1,136 |
| Genetic tox (micronucleus) | micronucleus_tox | Toxicity | Classification | 641 |
| Melting point | mp | General Properties | Regression | 8,548 |
| NR-AhR | nr_ahr | Toxicity | Classification | 7,183 |
| NR-AR | nr_ar | Toxicity | Classification | 7,842 |
| NR-AR-LBD | nr_ar_lbd | Toxicity | Classification | 6,998 |
| NR-Aromatase | nr_aromatase | Toxicity | Classification | 6,027 |
| NR-ER | nr_er | Toxicity | Classification | 6,661 |
| NR-ER-LBD | nr_er_lbd | Toxicity | Classification | 7,218 |
| NR-GR | nr_gr | Toxicity | Classification | 6,048 |
| NR-PPAR-gamma | nr_ppar_gamma | Toxicity | Classification | 6,714 |
| NR-TR | nr_tr | Toxicity | Classification | 5,366 |
| Hepatic uptake rate (OATP1B1) | oatp1b1 | Metabolism | Classification | 1,337 |
| Hepatic uptake rate (OATP1B3) | oatp1b3 | Metabolism | Classification | 1,247 |
| Oral bioavailability 50% | ob | Absorption | Classification | 994 |
| Renal excretion (OCT2 - Organic Cation Transporter 2) | oct2 | Excretion | Classification | 894 |
| Drug efflux pump inhibitor (pgp_inhibitor) | pgp_inhibitor | Absorption | Classification | 2,244 |
| Drug efflux pump substrate (pgp_substrate) | pgp_substrate | Absorption | Classification | 1,242 |
| pKa | pka | General Properties | Regression | 3,195 |
| pKb | pkb | General Properties | Regression | 3,662 |
| Plasma protein binding | ppb | Distribution | Regression | 3611 |
| Tetraphymena pyriformis | pyriformis_reg | Toxicity | Regression | 1,745 |
| Rat oral acute | rat_acute_reg | Toxicity | Regression | 10,130 |
| Rat oral chronic | rat_chronic | Toxicity | Regression | 380 |
| Respiratory tox | respiratory_tox | Toxicity | Classification | 3,849 |
| Skin permeability | skin_permeability | Absorption | Regression | 186 |
| Skin sensitivity | skin_sens | Toxicity | Classification | 541 |
| SR-ARE | sr_are | Toxicity | Classification | 5,727 |
| SR-ATAD5 | sr_atad5 | Toxicity | Classification | 7,307 |
| SR-HSE | sr_hse | Toxicity | Classification | 6,395 |
| SR-MMP | sr_mmp | Toxicity | Classification | 6,416 |
| SR-P53 | sr_p53 | Toxicity | Classification | 7,466 |
| Half-life of a drug | t0.5 | Excretion | Classification | 753 |
| Volume distribution | vd | Distribution | Regression | 1,083 |