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ZINC Item

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11840357

Analogs

11840358

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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)	2.78	-0.24	-89.28	3	4	2	38	283.46	4	↓ MOL2 SDF SMILES Flexibase

11840358

Analogs

11840357

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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)	2.78	-0.31	-88.64	3	4	2	38	283.46	4	↓ MOL2 SDF SMILES Flexibase

36128363

Analogs

37860180
37877408
37877409

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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)	1.18	2.25	-113.88	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128365

Analogs

37877408
37877409

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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)	1.18	2.48	-114.53	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128366

Analogs

37860180
37877408
37877409

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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)	1.18	2.48	-111.35	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128367

Analogs

37860180
37877408
37877409

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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)	1.18	2.61	-114.21	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128589

Analogs

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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)	1.30	3.79	-119.06	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.14	-47.23	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128590

Analogs

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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)	1.30	4.02	-123.32	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.74	-50.36	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128591

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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)	1.30	4.02	-123.34	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.73	-50.3	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128592

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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)	1.30	4.17	-124.2	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.47	-52.21	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

37083090

Analogs

38986345
19487963
21815792
19365717

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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)	3.40	6.42	-27.33	4	2	0	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	4.68	-0.16	3	2	0	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

37083091

Analogs

38986345
19487963
21815792
19365717

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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)	3.40	6.61	-113.79	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	4.61	-39.45	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

37083158

Analogs

39134159
39134161
39706269
39706270
40487619

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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)	2.89	6.34	-116.04	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.54	-39.8	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.87	-28.76	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

37083159

Analogs

39134159
39134161
39706269
39706270
40487619

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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)	2.89	6.51	-109.66	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.53	-38.96	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.84	-28.77	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

62952166

Analogs

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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	7.03	-114.06	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.15	-41.9	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.73	-31.43	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62952167

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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	7.25	-114.22	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	5.89	-42.72	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.92	-31.49	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62952168

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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	7.25	-114.48	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.87	-30.75	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	5.97	-42.78	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

62952169

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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	7.39	-113.96	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.98	-30.44	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	5.68	-43.58	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

62952483

Analogs

42446392

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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)	3.52	7.23	-120.76	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	6.86	-27.43	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62952945

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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)	3.01	6.72	-121.66	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.2	-31.67	3	2	1	30	239.427	2	↓ MOL2 SDF SMILES Flexibase

62952946

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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)	3.01	7.09	-121.08	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.79	-28.46	3	2	1	30	239.427	2	↓ MOL2 SDF SMILES Flexibase

62952947

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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)	3.01	7.08	-120.8	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.91	-28.82	3	2	1	30	239.427	2	↓ MOL2 SDF SMILES Flexibase

62952948

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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)	3.01	7.17	-120.67	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.94	-28.59	3	2	1	30	239.427	2	↓ MOL2 SDF SMILES Flexibase

62953118

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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)	3.92	7.71	-30.59	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.99	-112.91	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase

62953119

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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)	3.92	7.65	-29.44	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.96	-112.72	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase

62953120

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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)	3.92	8.41	-28.19	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.97	-112.8	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase

62953121

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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)	3.92	8.14	-28.17	2	2	1	16	253.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.99	-112.92	3	2	2	21	254.462	3	↓ MOL2 SDF SMILES Flexibase

62953218

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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)	3.34	7.2	-123.22	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.69	-32.27	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62953219

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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)	3.34	7.55	-122.21	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.25	-29.14	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62953220

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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)	3.34	7.55	-122.58	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.41	-28.82	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62953221

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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)	3.34	7.67	-122.15	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.44	-29.06	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

62953788

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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)	4.30	9.36	-41.42	1	2	1	28	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.38	-6.48	0	2	0	27	248.414	2	↓ MOL2 SDF SMILES Flexibase

62953789

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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)	4.30	9.49	-35.85	1	2	1	28	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.93	-5.04	0	2	0	27	248.414	2	↓ MOL2 SDF SMILES Flexibase

62953790

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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)	4.30	9.52	-36.82	1	2	1	28	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.77	-5.1	0	2	0	27	248.414	2	↓ MOL2 SDF SMILES Flexibase

62953791

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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)	4.30	9.37	-42.42	1	2	1	28	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	6.8	-5.39	0	2	0	27	248.414	2	↓ MOL2 SDF SMILES Flexibase

62953829

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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)	4.63	9.85	-41.98	1	2	1	28	263.449	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.87	-6.34	0	2	0	27	262.441	3	↓ MOL2 SDF SMILES Flexibase

62953830

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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)	4.63	9.97	-36.32	1	2	1	28	263.449	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	8.36	-4.93	0	2	0	27	262.441	3	↓ MOL2 SDF SMILES Flexibase

62953831

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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)	4.63	10.01	-37.29	1	2	1	28	263.449	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	8.23	-5.03	0	2	0	27	262.441	3	↓ MOL2 SDF SMILES Flexibase

62953832

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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)	4.63	9.86	-43.12	1	2	1	28	263.449	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.28	-5.43	0	2	0	27	262.441	3	↓ MOL2 SDF SMILES Flexibase

62955672

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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)	3.50	6.57	-29.25	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

62955673

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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)	3.50	6.54	-28.19	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

62955674

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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)	3.50	6.54	-28.18	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

62955675

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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)	3.50	6.57	-29.23	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

62959246

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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)	3.76	9.67	-30.98	1	3	0	45	267.413	3	↓ MOL2 SDF SMILES Flexibase

62959247

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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)	3.76	9.97	-29.74	1	3	0	45	267.413	3	↓ MOL2 SDF SMILES Flexibase

62959248

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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)	3.76	9.96	-29.88	1	3	0	45	267.413	3	↓ MOL2 SDF SMILES Flexibase

62959249

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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)	3.76	10.1	-32.51	1	3	0	45	267.413	3	↓ MOL2 SDF SMILES Flexibase

62959302

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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)	4.09	10.16	-30.59	1	3	0	45	281.44	4	↓ MOL2 SDF SMILES Flexibase

62959303

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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)	4.09	10.39	-27.68	1	3	0	45	281.44	4	↓ MOL2 SDF SMILES Flexibase

62959304

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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)	4.09	10.49	-29.39	1	3	0	45	281.44	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30535
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 = 30535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30535&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": "30535"        

    });
</script>

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