ONE XI KIMIYA™ v6.0.0 — One Chemistry Intelligence (ADMET, 3D Pocket ΔG & Retrosynthesis)

1. Molecular Input & Target Pocket ONE XI KIMIYA v6.0.0

Compound / Reference Benchmark Identifier Organic SMILES String ONE XI GENESIS™ Linked Disease Target Pocket

Load Public Clinical Reference Presets (Proprietary ONEXI-SM NCEs Sealed Pre-Patent)

3-Vector Pharmacophore Projection P13-L16-S18

3-Vector Triad & Index

P13-L16-S18

Topological Index: 230

Pocket Binding ΔG & Kd

-10.12 kcal/mol

Kd: 38.1 nM (LE: 0.298)

BBB Permeability

BBB+ (0.74)

logBB: +0.08 | CNS-MPO: 4.5

Clinical Safety & hERG

CLINICAL_SAFE

hERG Risk: SAFE (pIC50 4.6)

2. Physicochemical & ADMET Profile QED: 0.742

3. Inverse Bioisostere & Retrosynthesis Plan SAS: 3.42 (Easy)

4. Verified Clinical Benchmark Ledger (n = 240 Drugs | SHA-256: c2d40ddd47c54d51...) REPRODUCED IN 28.5 ms

Clinical Benchmark Cohort	ONE XI KIMIYA (ONE XI KIMIYA v6.0.0)	Ertl TPSA Baseline	Wildman-Crippen cLogP	Wager CNS-MPO / QED	Verdict
Blood-Brain Barrier Penetration (BBBP, n = 120)	0.9936 AUROC	0.9775 AUROC	0.8683 AUROC	0.7847 AUROC	SOTA #1 PASS
Clinical Toxicity, Withdrawn & hERG Triage (n = 120)	0.9444 AUROC	—	0.7725 AUROC	0.4576 AUROC	SOTA #1 PASS