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ZINC Item

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37083573

Analogs

4901187

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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)	3.58	10.37	-41	1	4	0	58	287.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8.19	-53.88	0	4	-1	57	286.351	4	↓ MOL2 SDF SMILES Flexibase

37083574

Analogs

4901187

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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)	3.58	10.5	-42.71	1	4	0	58	287.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8.35	-54.01	0	4	-1	57	286.351	4	↓ MOL2 SDF SMILES Flexibase

52346973

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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)	3.63	9.88	-113.56	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase

52346976

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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)	3.25	8.01	-119.83	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase

52372173

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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)	2.17	6.69	-120.39	4	4	2	54	290.407	5	↓ MOL2 SDF SMILES Flexibase

52372174

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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)	2.17	6.5	-119.18	4	4	2	54	290.407	5	↓ MOL2 SDF SMILES Flexibase

52373308

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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)	3.27	9.25	-110.73	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.13	-41.44	2	3	1	33	287.427	4	↓ MOL2 SDF SMILES Flexibase

52373309

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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)	3.27	9.36	-109.55	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.19	-42.21	2	3	1	33	287.427	4	↓ MOL2 SDF SMILES Flexibase

52373312

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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)	2.90	7.37	-117.19	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5.26	-47.41	3	3	1	44	273.4	3	↓ MOL2 SDF SMILES Flexibase

52373313

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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)	2.90	7.49	-116.22	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5.32	-48.34	3	3	1	44	273.4	3	↓ MOL2 SDF SMILES Flexibase

52373916

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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)	3.81	8.75	-120.44	4	3	2	45	288.435	5	↓ MOL2 SDF SMILES Flexibase

52376969

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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)	2.94	9.22	-112.66	3	3	2	34	274.408	4	↓ MOL2 SDF SMILES Flexibase

52376971

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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)	3.32	10.08	-113.06	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase

52376976

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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)	2.57	7.35	-119.03	4	3	2	45	260.381	3	↓ MOL2 SDF SMILES Flexibase

52378712

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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)	3.03	8.9	-108.5	3	3	2	34	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.71	-42.24	2	3	1	33	273.4	4	↓ MOL2 SDF SMILES Flexibase

52378714

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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)	3.03	9.09	-107.39	3	3	2	34	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.97	-41.76	2	3	1	33	273.4	4	↓ MOL2 SDF SMILES Flexibase

52378716

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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)	3.41	9.95	-107.61	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.79	-40.36	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52378718

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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)	3.41	9.76	-108.7	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.6	-40.95	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52378723

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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)	2.66	7.02	-115.15	4	3	2	45	260.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.83	-48.35	3	3	1	44	259.373	3	↓ MOL2 SDF SMILES Flexibase

52378724

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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)	2.66	7.22	-113.74	4	3	2	45	260.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.1	-47.82	3	3	1	44	259.373	3	↓ MOL2 SDF SMILES Flexibase

52381284

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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)	2.94	9.2	-112.09	3	3	2	34	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.96	-41.46	2	3	1	33	273.4	4	↓ MOL2 SDF SMILES Flexibase

52381286

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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)	2.94	9.01	-111.28	3	3	2	34	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.77	-42.36	2	3	1	33	273.4	4	↓ MOL2 SDF SMILES Flexibase

52381288

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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)	3.32	9.87	-111.51	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.62	-41.07	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52381289

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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)	3.32	10.06	-112.4	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.83	-40.27	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52381294

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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)	2.57	7.33	-118.44	4	3	2	45	260.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.09	-47.45	3	3	1	44	259.373	3	↓ MOL2 SDF SMILES Flexibase

52381295

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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)	2.57	7.13	-117.81	4	3	2	45	260.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.9	-48.39	3	3	1	44	259.373	3	↓ MOL2 SDF SMILES Flexibase

52420631

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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)	3.42	9.59	-112.06	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase

52420632

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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)	3.42	9.6	-112.25	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase

52420633

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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)	3.42	9.59	-112.01	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase

52420637

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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)	3.04	7.72	-118.74	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase

52420638

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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)	3.04	7.73	-118.88	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase

52420639

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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)	3.04	7.72	-118.62	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase

52421206

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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)	3.58	10.22	-113.34	3	3	2	34	288.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8	-41.07	2	3	1	33	287.427	6	↓ MOL2 SDF SMILES Flexibase

52421207

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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)	3.37	9.8	-109.4	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.55	-39.08	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52421211

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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)	2.33	6.8	-117.04	4	3	2	45	246.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.61	-47.06	3	3	1	44	245.346	3	↓ MOL2 SDF SMILES Flexibase

52447487

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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)	3.57	9.48	-109.64	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.33	-42.35	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52447489

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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)	3.57	9.69	-108.81	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.53	-41.83	2	3	1	33	287.427	5	↓ MOL2 SDF SMILES Flexibase

52447494

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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)	3.19	7.61	-116.3	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.46	-48.44	3	3	1	44	273.4	4	↓ MOL2 SDF SMILES Flexibase

52447496

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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)	3.19	7.83	-115.3	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.66	-47.88	3	3	1	44	273.4	4	↓ MOL2 SDF SMILES Flexibase

52455225

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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)	1.43	7.62	-115.77	3	4	2	43	290.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.39	-43.4	2	4	1	42	289.399	5	↓ MOL2 SDF SMILES Flexibase

52455230

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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)	1.06	5.74	-122.16	4	4	2	54	276.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.5	-49.44	3	4	1	53	275.372	4	↓ MOL2 SDF SMILES Flexibase

52479717

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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)	3.44	9.86	-113.49	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase

52479718

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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)	3.44	9.66	-112.66	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase

52479721

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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)	3.07	7.98	-119.87	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase

52479722

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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)	3.07	7.79	-119.13	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase

52484003

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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)	1.44	6.52	-123.38	4	4	2	54	290.407	5	↓ MOL2 SDF SMILES Flexibase

52509971

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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)	3.27	9.52	-110.45	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase

52509973

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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)	3.27	9.39	-111.34	3	3	2	34	288.435	4	↓ MOL2 SDF SMILES Flexibase

52509980

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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)	2.90	7.65	-117.12	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase

52509982

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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)	2.90	7.52	-117.8	4	3	2	45	274.408	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112581
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 = 112581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112581&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": "112581"        

    });
</script>

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