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52899539

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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	1	-53.84	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	3.12	-107.8	4	4	2	66	270.398	4	↓ MOL2 SDF SMILES Flexibase

36159514

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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)	0.00	-0.49	-50.99	4	5	1	85	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	-2.71	-12.36	3	5	0	84	256.327	2	↓ MOL2 SDF SMILES Flexibase

36159527

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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	-0.56	-56.67	4	5	1	85	257.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	-2.68	-12.82	3	5	0	84	256.327	2	↓ MOL2 SDF SMILES Flexibase

36159549

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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	2.17	-53.44	3	4	1	65	241.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.05	-11.15	2	4	0	63	240.328	2	↓ MOL2 SDF SMILES Flexibase

36159551

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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	-0.76	-65.04	5	6	1	108	284.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.77	-2.88	-18.72	4	6	0	106	283.353	3	↓ MOL2 SDF SMILES Flexibase

36159557

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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	2.47	-52.75	3	4	1	65	241.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	0.35	-11.41	2	4	0	63	240.328	2	↓ MOL2 SDF SMILES Flexibase

36159560

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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)	0.58	2.54	-57.31	3	4	1	65	259.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	0.42	-13.2	2	4	0	63	258.318	2	↓ MOL2 SDF SMILES Flexibase

36159562

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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)	1.20	2.85	-47.84	3	4	1	65	320.232	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	0.72	-11.04	2	4	0	63	319.224	2	↓ MOL2 SDF SMILES Flexibase

36159565

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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)	1.09	2.75	-58.15	3	4	1	65	275.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	0.63	-11.77	2	4	0	63	274.773	2	↓ MOL2 SDF SMILES Flexibase

36159568

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36161338

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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)	0.68	0.6	-11.12	2	4	0	63	274.773	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	2.72	-48.48	3	4	1	65	275.781	2	↓ MOL2 SDF SMILES Flexibase

36159831

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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	1.69	-48.36	3	5	1	74	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	-0.53	-11.58	2	5	0	73	270.354	3	↓ MOL2 SDF SMILES Flexibase

36159835

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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)	0.47	1.59	-55.95	3	5	1	74	271.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	-0.53	-12.38	2	5	0	73	270.354	3	↓ MOL2 SDF SMILES Flexibase

36159840

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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)	0.84	2.94	-52.76	3	4	1	65	255.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	1.36	-11.37	2	4	0	63	254.355	2	↓ MOL2 SDF SMILES Flexibase

36159870

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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	2.61	-47.99	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	0.4	-11.34	2	5	0	73	284.381	4	↓ MOL2 SDF SMILES Flexibase

36160038

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37871747

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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)	0.14	0.61	-59.77	3	4	1	65	255.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.38	-140.76	4	4	2	66	256.371	3	↓ MOL2 SDF SMILES Flexibase

36160042

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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)	0.19	2.34	-110.77	4	4	2	66	256.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	-0.18	-11.09	2	4	0	63	254.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.22	-53.73	3	4	1	65	255.363	3	↓ MOL2 SDF SMILES Flexibase

36160053

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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	0.31	-57.42	3	4	1	65	273.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	-0.1	-11.98	2	4	0	63	272.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	2.46	-111.38	4	4	2	66	274.361	3	↓ MOL2 SDF SMILES Flexibase

36160057

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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	0.3	-61.71	3	4	1	65	273.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	2.45	-122.78	4	4	2	66	274.361	3	↓ MOL2 SDF SMILES Flexibase

36160106

Analogs

37871790

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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	2.33	-121.07	4	4	2	66	256.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-0.19	-11.15	2	4	0	63	254.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	0.21	-56.5	3	4	1	65	255.363	3	↓ MOL2 SDF SMILES Flexibase

36160213

Analogs

36160216
36160451
36160455

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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)	1.19	2.88	-65.27	3	4	1	65	297.444	3	↓ MOL2 SDF SMILES Flexibase

36160216

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36160451
36160455
36160213

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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)	1.19	2.88	-65.24	3	4	1	65	297.444	3	↓ MOL2 SDF SMILES Flexibase

36160345

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36160349

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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)	0.25	1.42	-68.18	3	4	1	65	291.343	3	↓ MOL2 SDF SMILES Flexibase

36160349

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36160345

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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)	0.25	0.36	-75.16	3	4	1	65	291.343	3	↓ MOL2 SDF SMILES Flexibase

36160359

Analogs

36160362

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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	0.6	-62.57	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	1.54	-148.43	4	5	2	75	286.397	4	↓ MOL2 SDF SMILES Flexibase

36160362

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36160359

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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	0.59	-62.57	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	1.54	-148.18	4	5	2	75	286.397	4	↓ MOL2 SDF SMILES Flexibase

36160366

Analogs

36160370

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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	0.89	-63.61	3	5	1	74	321.369	5	↓ MOL2 SDF SMILES Flexibase

36160370

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36160366

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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	0.88	-63.57	3	5	1	74	321.369	5	↓ MOL2 SDF SMILES Flexibase

36160373

Analogs

36160375

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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)	0.84	1.1	-55.01	3	4	1	65	323.36	4	↓ MOL2 SDF SMILES Flexibase

36160375

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36160373

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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)	0.84	0.8	-63.42	3	4	1	65	323.36	4	↓ MOL2 SDF SMILES Flexibase

36160379

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36160383

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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)	0.65	1.81	-61.2	3	4	1	65	289.808	3	↓ MOL2 SDF SMILES Flexibase

36160383

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36160379

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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)	0.65	0.75	-67.91	3	4	1	65	289.808	3	↓ MOL2 SDF SMILES Flexibase

36160387

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36160391

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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	0.58	-62.39	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase

36160391

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36160387

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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	-0.47	-66.42	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase

36160407

Analogs

36160411

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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	1.53	-63.75	3	4	1	65	323.36	4	↓ MOL2 SDF SMILES Flexibase

36160411

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36160407

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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	1.46	-63.28	3	4	1	65	323.36	4	↓ MOL2 SDF SMILES Flexibase

36160415

Analogs

36160419

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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)	0.13	1.36	-62.15	3	4	1	65	273.353	3	↓ MOL2 SDF SMILES Flexibase

36160419

Analogs

36160415

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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)	0.13	0.31	-68.96	3	4	1	65	273.353	3	↓ MOL2 SDF SMILES Flexibase

36160422

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36160426

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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)	0.00	-0.11	-55.06	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase

36160426

Analogs

36160422

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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)	0.00	0.59	-57.54	3	5	1	74	285.389	4	↓ MOL2 SDF SMILES Flexibase

36160437

Analogs

36160440
36161096
36161100
42901489
42901492

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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)	0.91	2.74	-60.25	3	4	1	65	283.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	3.68	-145.21	4	4	2	66	284.425	4	↓ MOL2 SDF SMILES Flexibase

36160440

Analogs

36161096
36161100
42901489
42901492
42901495

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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)	0.91	2.73	-60.22	3	4	1	65	283.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	3.69	-144.84	4	4	2	66	284.425	4	↓ MOL2 SDF SMILES Flexibase

36160444

Analogs

36160446

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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	0.92	-54.48	3	4	1	65	291.343	3	↓ MOL2 SDF SMILES Flexibase

36160446

Analogs

36160444

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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	0.11	-57.71	3	4	1	65	291.343	3	↓ MOL2 SDF SMILES Flexibase

36160451

Analogs

36160455
36160213
36160216

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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)	0.82	1.62	-60.32	3	4	1	65	283.417	3	↓ MOL2 SDF SMILES Flexibase

36160455

Analogs

36160213
36160216
36160451

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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)	0.82	1.67	-60.04	3	4	1	65	283.417	3	↓ MOL2 SDF SMILES Flexibase

36160459

Analogs

36160463

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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)	0.38	0.83	-54.66	3	5	1	74	299.416	5	↓ MOL2 SDF SMILES Flexibase

36160463

Analogs

36160459

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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)	0.38	1.51	-57.28	3	5	1	74	299.416	5	↓ MOL2 SDF SMILES Flexibase

36160466

Analogs

36160470

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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)	0.42	1.53	-62.46	3	5	1	74	299.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.46	-148.6	4	5	2	75	300.424	5	↓ MOL2 SDF SMILES Flexibase

36160470

Analogs

36160466

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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)	0.42	1.52	-62.42	3	5	1	74	299.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.47	-148.35	4	5	2	75	300.424	5	↓ MOL2 SDF SMILES Flexibase

36160481

Analogs

36160486

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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)	0.80	1.92	-64.62	3	4	1	65	334.259	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32951
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 = 32951 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32951&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": "32951"        

    });
</script>

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