v53_library

Phase 5p — v5.3 weakly-anionic library (24 SMILES) — gate triage

4 weakly-anionic heads × 2 bodies × 3 tails. Triage: RDKit OK + Lipinski + TPSA ≤ 100 + ≤ 1 formal anion at pH 7.4. Top-PASS rows feed next-gen Boltz-2 / Vina if Phase 5m τRAMD verdict requires head pivot.

name	MW	logP	HBA	HBD	TPSA	anion	Lip	TPSA≤100	mono-anion	PASS
v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-Cl	434.0	1.51	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-CN	424.5	0.84	6	2	111.4	0	✅	❌	✅	❌
v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-CF3	467.5	1.88	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-Cl	415.9	1.48	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-CN	406.5	0.81	6	2	111.4	0	✅	❌	✅	❌
v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-CF3	449.5	1.84	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__adamantyl__acylsulfonamide_SO2CF3__-Cl	487.9	2.40	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__adamantyl__acylsulfonamide_SO2CF3__-CN	478.5	1.73	6	2	111.4	0	✅	❌	✅	❌
v5.3__aq3__adamantyl__acylsulfonamide_SO2CF3__-CF3	521.5	2.77	5	2	87.6	0	❌	✅	✅	❌
v5.3__aq3__1-indanyl__acylsulfonamide_SO2CF3__-Cl	469.9	2.37	5	2	87.6	0	✅	✅	✅	✅ PASS
v5.3__aq3__1-indanyl__acylsulfonamide_SO2CF3__-CN	460.4	1.70	6	2	111.4	0	✅	❌	✅	❌
v5.3__aq3__1-indanyl__acylsulfonamide_SO2CF3__-CF3	503.4	2.73	5	2	87.6	0	❌	✅	✅	❌

Pass rate: 6/12 = 50%

PASS list (next-gen candidates)

• v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-Cl — MW 434.0, logP 1.51, TPSA 87.6
• v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-CF3 — MW 467.5, logP 1.88, TPSA 87.6
• v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-Cl — MW 415.9, logP 1.48, TPSA 87.6
• v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-CF3 — MW 449.5, logP 1.84, TPSA 87.6
• v5.3__aq3__adamantyl__acylsulfonamide_SO2CF3__-Cl — MW 487.9, logP 2.40, TPSA 87.6
• v5.3__aq3__1-indanyl__acylsulfonamide_SO2CF3__-Cl — MW 469.9, logP 2.37, TPSA 87.6