ZINC 12

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ZINC Item

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57991201

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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)	3.33	7.52	-45.97	3	4	1	46	361.893	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	6.48	-47.72	3	4	1	49	361.893	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.72	-125.03	4	4	2	51	362.901	6	↓ MOL2 SDF SMILES Flexibase

57995767

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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	9.73	-44.14	2	4	1	35	375.92	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.91	-117.46	3	4	2	40	376.928	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	8.67	-40.45	2	4	1	38	375.92	7	↓ MOL2 SDF SMILES Flexibase

2783759

Analogs

4744538
19537268
37140923
37140924

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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)	3.85	3.39	-106.48	2	5	2	54	355.482	7	↓ MOL2 SDF SMILES Flexibase

54991684

Analogs

26513499
26514588
37786300

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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)	4.85	12.7	-38.26	1	2	1	8	337.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	12.5	-33.36	1	2	1	8	337.531	7	↓ MOL2 SDF SMILES Flexibase

54991720

Analogs

42681379

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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)	4.35	10.58	-36.26	1	3	1	17	404.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	10.4	-36.57	1	3	1	17	404.372	6	↓ MOL2 SDF SMILES Flexibase

54991734

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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)	4.34	11.21	-37.15	1	2	1	8	374.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	11.18	-41.44	1	2	1	8	374.346	5	↓ MOL2 SDF SMILES Flexibase

54991746

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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)	3.29	8.21	-50.27	2	5	1	46	385.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	7.59	-41.58	2	5	1	46	385.528	8	↓ MOL2 SDF SMILES Flexibase

54991777

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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)	4.01	11.23	-37.94	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	11.28	-35.85	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase

54991797

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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	9.32	-40.79	1	5	1	35	385.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.34	-40.53	1	5	1	35	385.528	8	↓ MOL2 SDF SMILES Flexibase

54991800

Analogs

53151166

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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)	4.29	8.26	-39.5	2	3	1	28	390.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.43	-36.72	2	3	1	28	390.345	5	↓ MOL2 SDF SMILES Flexibase

54991802

Analogs

43911638
43911641

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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)	3.62	9.86	-41.17	1	3	1	17	325.476	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.88	-37.62	1	3	1	17	325.476	6	↓ MOL2 SDF SMILES Flexibase

54991819

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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)	3.85	11.61	-37.77	1	5	1	53	354.474	7	↓ MOL2 SDF SMILES Flexibase

54991839

Analogs

37786420

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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)	4.37	11.19	-42.96	1	2	1	8	374.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	11.22	-37.24	1	2	1	8	374.346	5	↓ MOL2 SDF SMILES Flexibase

54991851

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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)	3.75	10.31	-35.83	1	4	1	26	369.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	10.49	-38.55	1	4	1	26	369.529	8	↓ MOL2 SDF SMILES Flexibase

54991913

Analogs

39320555

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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)	4.19	11.04	-35.89	1	2	1	8	329.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	11.06	-35.23	1	2	1	8	329.895	5	↓ MOL2 SDF SMILES Flexibase

54991918

Analogs

4351159
43909857
43909860
43909958
43909961

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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)	3.98	11.06	-38.09	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.26	-35.81	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase

54991932

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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)	4.78	12.53	-34.1	1	2	1	8	377.474	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	12.14	-35.89	1	2	1	8	377.474	7	↓ MOL2 SDF SMILES Flexibase

54991944

Analogs

39709899
43910581
43910584
43910752

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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)	3.67	10.65	-36.81	1	2	1	8	313.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	10.65	-36.3	1	2	1	8	313.44	5	↓ MOL2 SDF SMILES Flexibase

54991965

Analogs

37786375

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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)	4.32	10.88	-33.86	1	3	1	17	353.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	11.54	-34.43	1	3	1	17	353.53	8	↓ MOL2 SDF SMILES Flexibase

54991982

Analogs

37786516

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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)	4.37	11.6	-35.25	1	2	1	8	355.571	7	↓ MOL2 SDF SMILES Flexibase

54991995

Analogs

37786297
43910163
43910166
43910285
43910288

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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)	3.96	11.2	-37.71	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	11.32	-36.31	1	2	1	8	309.477	5	↓ MOL2 SDF SMILES Flexibase

54992001

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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)	3.60	9.08	-35.29	1	4	1	26	355.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.25	-37.04	1	4	1	26	355.502	7	↓ MOL2 SDF SMILES Flexibase

54992006

Analogs

43911092
43911096
43911270
43911274

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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)	3.72	10.63	-43.84	1	2	1	8	313.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	10.65	-38.08	1	2	1	8	313.44	5	↓ MOL2 SDF SMILES Flexibase

54992016

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)	4.70	11.12	-33.38	1	2	1	8	388.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	11.79	-35.39	1	2	1	8	388.373	6	↓ MOL2 SDF SMILES Flexibase

54992024

Analogs

37786376

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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)	3.99	10.78	-41.04	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.83	-37.48	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase

54992082

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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)	4.74	11.66	-35.02	1	2	1	8	388.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.74	11.81	-43.74	1	2	1	8	388.373	6	↓ MOL2 SDF SMILES Flexibase

54992102

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)	3.87	11.3	-40.83	1	5	1	53	354.474	7	↓ MOL2 SDF SMILES Flexibase

54992126

Analogs

37993045
37993046
43911847
43911849
43911957

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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)	3.97	9.89	-35.19	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.49	-39.98	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase

54992127

Analogs

37786377
20827655

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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)	4.08	10.65	-35.58	1	2	1	8	327.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	11.26	-42.94	1	2	1	8	327.467	6	↓ MOL2 SDF SMILES Flexibase

54992138

Analogs

37786421

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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)	4.24	11.08	-42.75	1	2	1	8	329.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	11.12	-37.23	1	2	1	8	329.895	5	↓ MOL2 SDF SMILES Flexibase

54992153

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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	11.31	-43.9	1	5	1	53	340.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	9.03	-7.62	0	5	0	52	339.439	6	↓ MOL2 SDF SMILES Flexibase

54992156

Analogs

37786378
43912171

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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)	3.94	10.61	-34.77	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	9.96	-34.15	1	3	1	17	339.503	7	↓ MOL2 SDF SMILES Flexibase

54992181

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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)	3.60	9.28	-37.28	1	4	1	26	355.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.27	-38.2	1	4	1	26	355.502	7	↓ MOL2 SDF SMILES Flexibase

66903777

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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)	3.51	7.87	-47.86	4	4	1	60	393.338	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.62	-8.53	3	4	0	58	392.33	6	↓ MOL2 SDF SMILES Flexibase

66903778

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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)	3.51	7.81	-46.05	4	4	1	60	393.338	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.56	-9.58	3	4	0	58	392.33	6	↓ MOL2 SDF SMILES Flexibase

55523129

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39381935
39719698

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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)	3.31	9.86	-36.76	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	8.82	-40.2	2	2	1	20	281.423	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126140
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 = 126140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126140&filter.purchasability=annotated

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<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": "126140"        

    });
</script>

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