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ZINC Item

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44241509

Analogs

49364200
23139750

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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)	1.84	6.03	-62.97	1	4	0	33	244.389	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.87	-40.9	0	4	-1	32	243.381	2	↓ MOL2 SDF SMILES Flexibase

44241573

Analogs

49364200
23139750

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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)	1.17	4.86	-67.73	1	4	0	33	216.335	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	2.51	-41.22	0	4	-1	32	215.327	1	↓ MOL2 SDF SMILES Flexibase

44241690

Analogs

49364200
23139750

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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)	1.54	5.52	-65.55	1	4	0	33	230.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.3	-41	0	4	-1	32	229.354	2	↓ MOL2 SDF SMILES Flexibase

44242058

Analogs

49364200
23139750

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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)	2.35	6.23	-61.65	1	4	0	33	258.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	4.16	-40.92	0	4	-1	32	257.408	2	↓ MOL2 SDF SMILES Flexibase

44242168

Analogs

23139750
23139701
26421907
20445138

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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)	1.29	7.37	-71.62	1	6	0	74	302.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.21	-44.32	0	6	-1	72	301.417	5	↓ MOL2 SDF SMILES Flexibase

44242206

Analogs

23139750
23139701
26421907
20445138

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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	6.21	-75.8	1	6	0	74	274.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	3.85	-44.61	0	6	-1	72	273.363	4	↓ MOL2 SDF SMILES Flexibase

44242265

Analogs

23139750
23139701
26421907
20445138

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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)	0.99	6.87	-74.03	1	6	0	74	288.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	4.64	-44.48	0	6	-1	72	287.39	5	↓ MOL2 SDF SMILES Flexibase

44242508

Analogs

23139750
23139701
26421907
20445138

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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)	1.80	7.58	-70.33	1	6	0	74	316.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.51	-44.23	0	6	-1	72	315.444	5	↓ MOL2 SDF SMILES Flexibase

55069845

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)	2.37	6.59	-62.91	1	4	0	33	258.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.73	-40.88	0	4	-1	32	257.408	3	↓ MOL2 SDF SMILES Flexibase

55069848

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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)	2.37	6.61	-62.98	1	4	0	33	258.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.76	-40.85	0	4	-1	32	257.408	3	↓ MOL2 SDF SMILES Flexibase

55069851

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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)	1.82	7.93	-71.75	1	6	0	74	316.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	6.07	-44.21	0	6	-1	72	315.444	6	↓ MOL2 SDF SMILES Flexibase

55069855

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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)	1.82	7.95	-71.75	1	6	0	74	316.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	6.1	-44.18	0	6	-1	72	315.444	6	↓ MOL2 SDF SMILES Flexibase

55081011

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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)	2.29	6.96	-64.75	1	4	0	33	258.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.02	-40.74	0	4	-1	32	257.408	3	↓ MOL2 SDF SMILES Flexibase

55081014

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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)	1.74	8.29	-73.75	1	6	0	74	316.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.37	-44.07	0	6	-1	72	315.444	6	↓ MOL2 SDF SMILES Flexibase

69965032

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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)	-1.02	5.12	-38.97	1	6	0	74	228.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	2.99	-46.66	0	6	-1	72	227.269	3	↓ MOL2 SDF SMILES Flexibase

69965034

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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)	0.16	5.75	-53.83	1	6	0	74	242.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.53	-47	0	6	-1	72	241.296	4	↓ MOL2 SDF SMILES Flexibase

69965184

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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)	-1.23	5.67	-38.98	1	6	0	74	242.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.23	3.43	-44.76	0	6	-1	72	241.296	3	↓ MOL2 SDF SMILES Flexibase

69965189

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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)	-1.23	5.63	-35.36	1	6	0	74	242.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.23	3.59	-46.33	0	6	-1	72	241.296	3	↓ MOL2 SDF SMILES Flexibase

69965335

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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)	-0.28	1	-50.15	3	5	1	60	228.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.28	3.21	-119.37	4	5	2	61	229.353	4	↓ MOL2 SDF SMILES Flexibase

69965340

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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)	-0.55	0.23	-51.52	3	5	1	60	214.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.55	2.44	-130.3	4	5	2	61	215.326	3	↓ MOL2 SDF SMILES Flexibase

69965344

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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)	-0.01	3.99	-110.54	4	5	2	61	243.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	1.79	-48.86	3	5	1	60	242.372	5	↓ MOL2 SDF SMILES Flexibase

69965348

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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	1.99	-51.02	3	5	1	60	242.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	3.93	-118.34	4	5	2	61	243.38	4	↓ MOL2 SDF SMILES Flexibase

69965351

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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	1.99	-49.97	3	5	1	60	242.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	3.91	-117.3	4	5	2	61	243.38	4	↓ MOL2 SDF SMILES Flexibase

69965393

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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)	-0.22	1.12	-52.48	3	5	1	60	228.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	2.98	-135.49	4	5	2	61	229.353	3	↓ MOL2 SDF SMILES Flexibase

69965395

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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)	-0.22	1.17	-51.34	3	5	1	60	228.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	2.98	-134.85	4	5	2	61	229.353	3	↓ MOL2 SDF SMILES Flexibase

69965398

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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)	0.32	1.69	-51.96	3	5	1	60	242.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	3.48	-137.78	4	5	2	61	243.38	4	↓ MOL2 SDF SMILES Flexibase

69965401

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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)	0.32	1.59	-52.13	3	5	1	60	242.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	3.89	-128.82	4	5	2	61	243.38	4	↓ MOL2 SDF SMILES Flexibase

69965402

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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)	0.26	1.61	-50.76	3	5	1	60	242.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	3.44	-130.38	4	5	2	61	243.38	3	↓ MOL2 SDF SMILES Flexibase

69965442

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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)	0.43	2.58	-13.33	0	5	0	56	209.278	2	↓ MOL2 SDF SMILES Flexibase

69965483

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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)	-0.44	1.93	-12.87	2	5	0	58	243.361	3	↓ MOL2 SDF SMILES Flexibase

69965486

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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	2.15	-12.21	2	5	0	58	257.388	3	↓ MOL2 SDF SMILES Flexibase

69965489

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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	2.31	-12.13	2	5	0	58	257.388	3	↓ MOL2 SDF SMILES Flexibase

69965519

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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	2.86	-47.71	2	4	1	46	185.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.62	-7.27	1	4	0	41	184.268	1	↓ MOL2 SDF SMILES Flexibase

69965523

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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	2.86	-47.72	2	4	1	46	185.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.61	-7.65	1	4	0	41	184.268	1	↓ MOL2 SDF SMILES Flexibase

69965525

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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)	1.06	3.52	-44.18	2	4	1	46	199.303	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	2.36	-6.89	1	4	0	41	198.295	1	↓ MOL2 SDF SMILES Flexibase

69965527

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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	3.63	-46.16	2	4	1	46	199.303	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	2.44	-7.43	1	4	0	41	198.295	1	↓ MOL2 SDF SMILES Flexibase

69965528

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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	3.63	-46.56	2	4	1	46	199.303	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	2.44	-7.13	1	4	0	41	198.295	1	↓ MOL2 SDF SMILES Flexibase

69965594

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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)	-0.34	-0.58	-11.65	3	7	0	91	242.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	-1.21	-42.35	4	7	1	92	243.316	3	↓ MOL2 SDF SMILES Flexibase

69967350

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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)	0.38	2.94	-50.68	2	4	1	46	185.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	1.6	-6.9	1	4	0	41	184.268	1	↓ MOL2 SDF SMILES Flexibase

69967354

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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)	0.38	2.94	-50.69	2	4	1	46	185.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	1.59	-7.31	1	4	0	41	184.268	1	↓ MOL2 SDF SMILES Flexibase

69967770

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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)	0.02	-0.37	-8.99	1	5	0	52	214.294	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	1.88	-42.63	2	5	1	54	215.302	3	↓ MOL2 SDF SMILES Flexibase

69968351

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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)	0.86	3.59	-50.48	2	4	1	46	199.303	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.22	-7.34	1	4	0	41	198.295	1	↓ MOL2 SDF SMILES Flexibase

69968353

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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)	0.92	3.52	-50.97	2	4	1	46	199.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.19	-6.92	1	4	0	41	198.295	2	↓ MOL2 SDF SMILES Flexibase

69968355

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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)	0.92	3.5	-50.97	2	4	1	46	199.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.18	-7.23	1	4	0	41	198.295	2	↓ MOL2 SDF SMILES Flexibase

69969087

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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)	1.25	3.47	-7.89	0	4	0	32	232.74	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.69	-49.05	1	4	1	33	233.748	3	↓ MOL2 SDF SMILES Flexibase

67458980

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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)	3.35	9.15	-48.56	1	4	1	33	335.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.65	-5.41	0	4	0	32	334.411	6	↓ MOL2 SDF SMILES Flexibase

49364200

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44241509
44241573
44241690
44241850
44242058

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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)	1.37	5.37	-45.41	1	4	1	33	231.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	3.01	-7.2	0	4	0	32	230.362	2	↓ MOL2 SDF SMILES Flexibase

49367354

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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)	0.30	2.13	-16.11	2	7	0	92	315.424	5	↓ MOL2 SDF SMILES Flexibase

49367358

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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)	0.86	2.9	-15.92	2	7	0	92	329.451	6	↓ MOL2 SDF SMILES Flexibase

49367362

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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)	0.54	2.61	-15.48	2	7	0	92	329.451	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5079
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 = 5079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5079&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": "5079"        

    });
</script>

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