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ZINC Item

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53402677

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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)	0.73	-0.35	-9.82	2	6	0	65	313.442	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	1.99	-39.43	3	6	1	66	314.45	8	↓ MOL2 SDF SMILES Flexibase

53402679

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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)	0.73	-0.29	-9.73	2	6	0	65	313.442	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.03	-39.33	3	6	1	66	314.45	8	↓ MOL2 SDF SMILES Flexibase

53511871

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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)	2.06	3.27	-14.51	2	6	0	65	296.415	6	↓ MOL2 SDF SMILES Flexibase

37080303

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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)	0.06	3.06	-42.01	2	4	1	40	226.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.71	-7.73	1	4	0	36	225.336	4	↓ MOL2 SDF SMILES Flexibase

37080304

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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)	0.06	3.05	-42.66	2	4	1	40	226.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.68	-7.94	1	4	0	36	225.336	4	↓ MOL2 SDF SMILES Flexibase

37081449

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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)	-0.31	2.04	-41.61	2	4	1	40	212.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.31	0.69	-8.28	1	4	0	36	211.309	3	↓ MOL2 SDF SMILES Flexibase

37081450

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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)	-0.31	2.17	-43.18	2	4	1	40	212.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.31	0.82	-8.5	1	4	0	36	211.309	3	↓ MOL2 SDF SMILES Flexibase

37081451

Analogs

23477042

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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)	-0.64	1.87	-41.8	2	4	1	40	198.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.51	-8.23	1	4	0	36	197.282	3	↓ MOL2 SDF SMILES Flexibase

37097658

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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)	0.56	3.94	-42.32	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	2.58	-6.9	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase

37097659

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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)	0.56	3.95	-42.28	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	2.6	-7.15	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase

37097660

Analogs

37806762

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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)	0.23	3.47	-41.11	2	4	1	40	226.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	2.1	-7.54	1	4	0	36	225.336	5	↓ MOL2 SDF SMILES Flexibase

57911975

Analogs

37813508
42779053
42779121
42779170

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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)	0.90	3.68	-10.33	0	4	0	27	275.343	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.89	-38.57	1	4	1	28	276.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.72	-37.52	1	4	1	28	276.351	6	↓ MOL2 SDF SMILES Flexibase

57914538

Analogs

42782531
42782532

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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)	0.61	1.59	-9.05	1	4	0	36	261.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.71	-39.35	2	4	1	37	262.324	5	↓ MOL2 SDF SMILES Flexibase

57914539

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42782531
42782532

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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)	0.61	1.52	-10.23	1	4	0	36	261.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.63	-36.57	2	4	1	37	262.324	5	↓ MOL2 SDF SMILES Flexibase

57917740

Analogs

42779053

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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)	0.78	1.19	-10.48	1	4	0	36	247.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	3.32	-37.45	2	4	1	37	248.297	5	↓ MOL2 SDF SMILES Flexibase

68915245

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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)	0.02	2.57	-35.53	2	4	1	40	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.23	-8.08	1	4	0	36	225.336	3	↓ MOL2 SDF SMILES Flexibase

68915248

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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)	0.02	2.93	-41.98	2	4	1	40	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.78	-8.29	1	4	0	36	225.336	3	↓ MOL2 SDF SMILES Flexibase

68915253

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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)	0.02	2.85	-41.08	2	4	1	40	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.69	-7.86	1	4	0	36	225.336	3	↓ MOL2 SDF SMILES Flexibase

66420793

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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)	0.62	5.24	-34.51	1	4	1	28	240.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3	-8.19	0	4	0	27	239.363	4	↓ MOL2 SDF SMILES Flexibase

66421941

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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)	-0.74	3.28	-18.14	0	6	0	53	269.345	5	↓ MOL2 SDF SMILES Flexibase

54994613

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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)	-0.18	0.86	-12.62	1	5	0	59	236.319	4	↓ MOL2 SDF SMILES Flexibase

54994614

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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)	-0.18	0.85	-10.11	1	5	0	59	236.319	4	↓ MOL2 SDF SMILES Flexibase

55058481

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Popular Name: tert-butyl tert-butyl

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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)	1.22	3.58	-10.81	1	6	0	62	311.426	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.87	-42.83	2	6	1	63	312.434	8	↓ MOL2 SDF SMILES Flexibase

55071066

Analogs

42946934
42946937
42947967
43066612
43066614

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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)	1.86	3.2	-14.27	2	6	0	65	296.415	5	↓ MOL2 SDF SMILES Flexibase

55071069

Analogs

42946934
42946937
42947967
43066612
43066614

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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)	1.86	3.51	-11.71	2	6	0	65	296.415	5	↓ MOL2 SDF SMILES Flexibase

69702347

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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)	1.47	4.95	-36.64	2	4	1	37	254.398	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.69	-7.23	1	4	0	36	253.39	6	↓ MOL2 SDF SMILES Flexibase

69702348

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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)	1.47	4.94	-36.54	2	4	1	37	254.398	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.68	-7.2	1	4	0	36	253.39	6	↓ MOL2 SDF SMILES Flexibase

69817576

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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)	1.26	4.97	-33.63	2	5	1	46	298.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	2.78	-7.88	1	5	0	45	297.443	8	↓ MOL2 SDF SMILES Flexibase

69817578

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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)	1.26	4.69	-32.17	2	5	1	46	298.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	2.46	-7.94	1	5	0	45	297.443	8	↓ MOL2 SDF SMILES Flexibase

69817639

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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)	1.43	4.61	-34.32	2	5	1	46	284.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	2.44	-9.03	1	5	0	45	283.416	8	↓ MOL2 SDF SMILES Flexibase

69817641

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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)	1.43	4.31	-32.6	2	5	1	46	284.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	2.07	-8.05	1	5	0	45	283.416	8	↓ MOL2 SDF SMILES Flexibase

67456911

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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)	0.77	2.86	-12.22	1	6	0	56	310.442	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	5.06	-39.11	2	6	1	57	311.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	5.07	-38.67	2	6	1	57	311.45	7	↓ MOL2 SDF SMILES Flexibase

67456912

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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)	0.77	2.86	-12.15	1	6	0	56	310.442	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	5.06	-39.17	2	6	1	57	311.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	5.07	-38.57	2	6	1	57	311.45	7	↓ MOL2 SDF SMILES Flexibase

67457072

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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)	0.05	4.07	-12.22	0	6	0	47	310.442	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	6.28	-38.25	1	6	1	48	311.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	6.28	-38.72	1	6	1	48	311.45	7	↓ MOL2 SDF SMILES Flexibase

49266246

Analogs

42946934
42946937
42947967
43066612
43066614

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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)	1.53	2.73	-14.37	2	6	0	65	282.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.88	-45.82	3	6	1	66	283.396	5	↓ MOL2 SDF SMILES Flexibase

49292305

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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)	-0.33	4.39	-100.79	4	5	2	56	284.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	4.32	-90.44	4	5	2	56	284.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	2.22	-48.05	3	5	1	54	283.44	8	↓ MOL2 SDF SMILES Flexibase

49292314

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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)	0.18	5.17	-95.61	4	5	2	56	298.475	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	5.2	-88.7	4	5	2	56	298.475	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	2.9	-48.14	3	5	1	54	297.467	9	↓ MOL2 SDF SMILES Flexibase

49292316

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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)	0.27	4.54	-113.08	4	5	2	56	298.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.27	2.48	-7.23	2	5	0	53	296.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	2.88	-47.08	3	5	1	54	297.467	8	↓ MOL2 SDF SMILES Flexibase

49292318

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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)	0.27	4.5	-105.83	4	5	2	56	298.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.27	2.3	-7.37	2	5	0	53	296.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	2.68	-50.38	3	5	1	54	297.467	8	↓ MOL2 SDF SMILES Flexibase

49304159

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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)	-0.70	3.66	-101.12	4	5	2	56	270.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	3.58	-90.74	4	5	2	56	270.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	1.38	-48.76	3	5	1	54	269.413	7	↓ MOL2 SDF SMILES Flexibase

49304176

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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)	-0.20	4.44	-95.99	4	5	2	56	284.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.16	-48.52	3	5	1	54	283.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	4.37	-89.17	4	5	2	56	284.448	8	↓ MOL2 SDF SMILES Flexibase

49304181

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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)	-0.11	3.7	-113.24	4	5	2	56	284.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	1.48	-7.65	2	5	0	53	282.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	4.05	-96.86	4	5	2	56	284.448	7	↓ MOL2 SDF SMILES Flexibase

49304184

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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)	-0.11	3.65	-106	4	5	2	56	284.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	1.52	-7.83	2	5	0	53	282.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	1.89	-50.69	3	5	1	54	283.44	7	↓ MOL2 SDF SMILES Flexibase

49306349

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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)	-1.72	4.78	-32.98	1	6	0	68	255.318	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.72	2.58	-49.58	0	6	-1	67	254.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.72	4.79	-56.1	1	6	0	68	255.318	5	↓ MOL2 SDF SMILES Flexibase

49306352

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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)	-0.53	5.41	-48.96	1	6	0	68	269.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.53	3.13	-51.03	0	6	-1	67	268.337	6	↓ MOL2 SDF SMILES Flexibase

37814677

Analogs

15572250

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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)	-0.66	2.52	-41.9	2	5	1	49	242.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	1.15	-9.48	1	5	0	45	241.335	6	↓ MOL2 SDF SMILES Flexibase

37825660

Analogs

48695471
49572871
34958632
34958631

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Popular Name: ethyl ethyl

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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)	-0.41	3.98	-44.28	2	6	1	66	270.353	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	2.62	-11.57	1	6	0	62	269.345	7	↓ MOL2 SDF SMILES Flexibase

42134462

Analogs

37842512

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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)	0.29	1.14	-13.1	1	6	0	70	303.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	3.28	-43.33	2	6	1	71	304.436	6	↓ MOL2 SDF SMILES Flexibase

42134463

Analogs

37842512

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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)	0.29	1.09	-15.17	1	6	0	70	303.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	3.27	-50.55	2	6	1	71	304.436	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56269
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 = 56269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56269&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": "56269"        

    });
</script>

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