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53457098

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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)	0.24	5.84	-36.8	1	4	1	34	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	3.9	-8.97	0	4	0	33	226.32	2	↓ MOL2 SDF SMILES Flexibase

53457100

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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)	0.24	5.88	-36.44	1	4	1	34	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	3.95	-8.99	0	4	0	33	226.32	2	↓ MOL2 SDF SMILES Flexibase

62568204

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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)	0.96	3.23	-34.09	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	2.04	-2.54	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	3.91	-28.62	2	3	1	26	199.318	2	↓ MOL2 SDF SMILES Flexibase

62568206

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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)	0.96	2.55	-34.57	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.24	-3.13	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	3.19	-30.29	2	3	1	26	199.318	2	↓ MOL2 SDF SMILES Flexibase

62568210

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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	2.6	-33.36	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	1.35	-2.72	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.33	-26.15	2	3	1	26	199.318	2	↓ MOL2 SDF SMILES Flexibase

62568212

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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	2.15	-35.62	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	0.78	-2.79	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	2.88	-29.42	2	3	1	26	199.318	2	↓ MOL2 SDF SMILES Flexibase

62570828

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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)	1.44	4.19	-30.36	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.89	-2	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	2.96	-30.17	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase

62570830

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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)	1.44	4.19	-30.59	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	2.91	-30.26	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.84	-2.13	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

54714880

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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)	1.55	7.49	-37.53	1	4	1	34	289.827	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	5.6	-6.92	0	4	0	33	288.819	4	↓ MOL2 SDF SMILES Flexibase

54714881

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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)	1.55	7.55	-37.38	1	4	1	34	289.827	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	5.61	-6.81	0	4	0	33	288.819	4	↓ MOL2 SDF SMILES Flexibase

62612732

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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	4.69	-32.51	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.76	-2.17	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.62	-29.14	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

62612735

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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	4.07	-33.34	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	2.88	-2.77	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.83	-30.86	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

61296407

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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	6.68	-90.88	3	5	2	51	285.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	4.79	-44.43	2	5	1	49	284.424	6	↓ MOL2 SDF SMILES Flexibase

61296409

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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	6.72	-90.54	3	5	2	51	285.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	4.84	-44.69	2	5	1	49	284.424	6	↓ MOL2 SDF SMILES Flexibase

61296410

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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	6.45	-86.88	3	5	2	51	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.68	-6.62	1	5	0	45	297.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	6.59	-34.22	2	5	1	46	298.451	5	↓ MOL2 SDF SMILES Flexibase

61296411

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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	6.47	-86.62	3	5	2	51	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.76	-6.52	1	5	0	45	297.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	6.64	-33.76	2	5	1	46	298.451	5	↓ MOL2 SDF SMILES Flexibase

61317632

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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	5.6	-87.19	3	5	2	51	285.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.81	-7.11	1	5	0	45	283.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	5.74	-34.16	2	5	1	46	284.424	4	↓ MOL2 SDF SMILES Flexibase

61317633

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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	5.64	-86.9	3	5	2	51	285.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.84	-7.23	1	5	0	45	283.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	5.73	-34.05	2	5	1	46	284.424	4	↓ MOL2 SDF SMILES Flexibase

61491498

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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	7.78	-39.39	1	4	1	34	334.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.85	-6.87	0	4	0	33	333.27	4	↓ MOL2 SDF SMILES Flexibase

61491501

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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	7.78	-42.85	1	4	1	34	334.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.86	-6.61	0	4	0	33	333.27	4	↓ MOL2 SDF SMILES Flexibase

62620022

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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)	2.27	6.01	-29.49	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.33	-34.48	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.15	-107.71	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62620024

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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)	2.27	5.47	-31.18	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.71	-35.66	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	6.66	-107.19	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

70087779

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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)	0.96	5.72	-87.72	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	3.83	-44.9	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

70087780

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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)	0.96	5.76	-87.43	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	3.88	-45.13	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

41073564

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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)	-0.57	7.32	-72.88	1	7	0	83	300.355	6	↓ MOL2 SDF SMILES Flexibase

41073565

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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)	-0.57	7.37	-73.1	1	7	0	83	300.355	6	↓ MOL2 SDF SMILES Flexibase

70202697

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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	5.5	-90	4	5	2	62	285.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.55	-49.68	3	5	1	60	284.424	6	↓ MOL2 SDF SMILES Flexibase

70202699

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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	5.54	-89.93	4	5	2	62	285.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.54	-49.43	3	5	1	60	284.424	6	↓ MOL2 SDF SMILES Flexibase

70316948

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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	5.47	-95.46	4	5	2	62	285.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	3.58	-52.11	3	5	1	60	284.424	5	↓ MOL2 SDF SMILES Flexibase

70316949

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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	5.48	-99.42	4	5	2	62	285.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	3.59	-52.47	3	5	1	60	284.424	5	↓ MOL2 SDF SMILES Flexibase

37822907

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58139006
36904405
36904406

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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)	-1.00	3.23	-97.05	4	5	2	62	243.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	2.82	-37.01	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase

37822908

Analogs

58139006
36904405
36904406

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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)	-1.00	3.27	-96.84	4	5	2	62	243.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	2.86	-37	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase

37822909

Analogs

43765892
43765893
37038372
37038373

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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	5.1	-90.93	4	5	2	62	285.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	4.77	-37.45	3	5	1	60	284.424	4	↓ MOL2 SDF SMILES Flexibase

37822910

Analogs

43765892
43765893
37038372
37038373

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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	5.05	-98.2	4	5	2	62	285.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	4.79	-37.33	3	5	1	60	284.424	4	↓ MOL2 SDF SMILES Flexibase

37822911

Analogs

43765892
43765893

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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	6.28	-87.5	4	5	2	62	299.459	7	↓ MOL2 SDF SMILES Flexibase

37822912

Analogs

43765892
43765893

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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	6.32	-87.54	4	5	2	62	299.459	7	↓ MOL2 SDF SMILES Flexibase

37822913

Analogs

43605337
43605339

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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)	-0.72	3.91	-95.95	4	5	2	62	257.378	4	↓ MOL2 SDF SMILES Flexibase

37822914

Analogs

43605337
43605339

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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)	-0.72	3.96	-95.86	4	5	2	62	257.378	4	↓ MOL2 SDF SMILES Flexibase

37822915

Analogs

37038372
37038373

Draw Identity 99% 90% 80% 70%

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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)	-0.59	3.67	-92.06	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	3.35	-37.59	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase

37822916

Analogs

37038372
37038373

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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)	-0.59	3.64	-93.88	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	3.32	-38.34	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase

37822917

Analogs

43765892
43765893
19677272
19677274

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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)	0.69	5.73	-92.17	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	5.43	-36.68	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822918

Analogs

43765892
43765893
19677272
19677274

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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)	0.69	5.89	-104.65	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	5.62	-40.16	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822919

Analogs

43765892
43765893
19677272
19677274

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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)	0.69	5.7	-99.69	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	5.41	-36.68	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822920

Analogs

43765892
43765893
19677272
19677274

Draw Identity 99% 90% 80% 70%

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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)	0.69	5.8	-95.94	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	5.46	-36.09	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822921

Analogs

37038523
37038524
12343450

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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)	-0.45	4.71	-91.35	4	5	2	62	271.405	5	↓ MOL2 SDF SMILES Flexibase

37822922

Analogs

37038523
37038524
12343450

Draw Identity 99% 90% 80% 70%

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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)	-0.45	4.75	-91.25	4	5	2	62	271.405	5	↓ MOL2 SDF SMILES Flexibase

37822923

Analogs

43765892
43765893
37038373
37038372
19677323

Draw Identity 99% 90% 80% 70%

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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)	0.72	5.77	-93.34	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.44	-37.94	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822924

Analogs

43765892
43765893
37038373
37038372
19677323

Draw Identity 99% 90% 80% 70%

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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)	0.72	5.78	-95.98	4	5	2	62	299.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.53	-36.49	3	5	1	60	298.451	5	↓ MOL2 SDF SMILES Flexibase

37822925

Analogs

36904405
36904406
34977238

Draw Identity 99% 90% 80% 70%

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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	5.2	-91.59	3	5	2	51	257.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	3.77	-37.42	2	5	1	46	256.37	4	↓ MOL2 SDF SMILES Flexibase

37822926

Analogs

36904405
36904406
34977238

Draw Identity 99% 90% 80% 70%

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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	5.25	-91.5	3	5	2	51	257.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	3.81	-36.94	2	5	1	46	256.37	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63811
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 = 63811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63811&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": "63811"        

    });
</script>

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