ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	3.99	-6.36	1	4	0	39	223.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.12	-27.48	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase

69859126

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4.14	-6.16	1	4	0	39	223.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.26	-27.9	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase

69859129

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4.14	-6.2	1	4	0	39	223.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.27	-28	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase

69859134

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4	-6.29	1	4	0	39	223.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.12	-27.48	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase

69861286

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	4.5	-5.85	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.66	-31.16	2	4	1	40	224.328	4	↓ MOL2 SDF SMILES Flexibase

69861288

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	4.78	-5.55	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.93	-31.32	2	4	1	40	224.328	4	↓ MOL2 SDF SMILES Flexibase

69861290

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	4.77	-5.56	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.93	-31.34	2	4	1	40	224.328	4	↓ MOL2 SDF SMILES Flexibase

69861293

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	4.51	-5.85	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.67	-31.17	2	4	1	40	224.328	4	↓ MOL2 SDF SMILES Flexibase

69861296

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	3.96	-5.85	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	4.12	-31.43	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861300

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	4.58	-5.48	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	4.74	-31.98	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861302

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	4.58	-5.49	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	4.73	-32	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861305

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	4	-5.79	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	4.16	-31.44	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861309

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	3.29	-5.94	1	4	0	39	209.293	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.44	-31.58	2	4	1	40	210.301	2	↓ MOL2 SDF SMILES Flexibase

69861310

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	3.29	-5.94	1	4	0	39	209.293	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.45	-31.6	2	4	1	40	210.301	2	↓ MOL2 SDF SMILES Flexibase

69861313

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	3.73	-5.88	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	3.88	-31.16	2	4	1	40	210.301	3	↓ MOL2 SDF SMILES Flexibase

69861319

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	4	-5.64	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.16	-31.28	2	4	1	40	210.301	3	↓ MOL2 SDF SMILES Flexibase

69861320

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	4	-5.62	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.16	-31.31	2	4	1	40	210.301	3	↓ MOL2 SDF SMILES Flexibase

69861324

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	3.74	-5.88	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	3.89	-31.18	2	4	1	40	210.301	3	↓ MOL2 SDF SMILES Flexibase

69861330

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	2.9	-6.05	1	4	0	39	195.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.06	-31.31	2	4	1	40	196.274	2	↓ MOL2 SDF SMILES Flexibase

69861331

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	3.17	-5.78	1	4	0	39	195.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.32	-31.4	2	4	1	40	196.274	2	↓ MOL2 SDF SMILES Flexibase

69861334

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	3.16	-5.76	1	4	0	39	195.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.32	-31.41	2	4	1	40	196.274	2	↓ MOL2 SDF SMILES Flexibase

69861336

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	2.91	-6.04	1	4	0	39	195.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.07	-31.3	2	4	1	40	196.274	2	↓ MOL2 SDF SMILES Flexibase

69861338

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.26	-5.71	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.41	-31.23	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861342

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.59	-5.44	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.75	-31.17	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861345

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.51	-5.47	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.67	-31.38	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861348

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.33	-5.69	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.49	-31.05	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

69861380

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	3.2	-5.05	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69861383

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	3.46	-4.79	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69861385

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	3.46	-4.78	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69861387

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	3.2	-5.05	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69861388

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	2.64	-4.97	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861391

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	3.27	-4.78	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861392

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	3.26	-4.76	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861396

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	2.69	-4.98	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861400

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	1.97	-5.17	2	4	0	50	195.266	2	↓ MOL2 SDF SMILES Flexibase

69861402

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	1.98	-5.2	2	4	0	50	195.266	2	↓ MOL2 SDF SMILES Flexibase

69861406

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	2.42	-5.11	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69861408

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	2.69	-4.84	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69861409

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	2.69	-4.85	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69861411

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	2.42	-5.12	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69861412

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.6	-5.28	2	4	0	50	181.239	2	↓ MOL2 SDF SMILES Flexibase

69861413

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.85	-5.03	2	4	0	50	181.239	2	↓ MOL2 SDF SMILES Flexibase

69861415

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.85	-5	2	4	0	50	181.239	2	↓ MOL2 SDF SMILES Flexibase

69861417

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	1.6	-5.28	2	4	0	50	181.239	2	↓ MOL2 SDF SMILES Flexibase

69861419

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	2.95	-4.96	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861424

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	3.28	-4.61	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861425

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	3.19	-4.65	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861428

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	3.02	-4.91	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69861431

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	4.15	-5.74	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	4.32	-31.07	2	4	1	40	224.328	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143516
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 143516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143516&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "143516"        

    });
</script>

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