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ZINC Item

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49629867

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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)	0.98	2.15	-52.66	2	5	1	57	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	0.72	-8.95	1	5	0	53	297.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.53	-103.94	3	5	2	58	299.44	5	↓ MOL2 SDF SMILES Flexibase

44829284

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34956364
34956366

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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	4.1	-13.88	2	4	0	50	291.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	6.42	-52.32	3	4	1	51	292.428	3	↓ MOL2 SDF SMILES Flexibase

44829285

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34956364
34956366

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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	4.06	-13.86	2	4	0	50	291.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	6.4	-50.48	3	4	1	51	292.428	3	↓ MOL2 SDF SMILES Flexibase

44829287

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34956364
34956366

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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)	1.30	4.63	-5.53	2	4	0	50	305.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	7.17	-56.49	3	4	1	51	306.455	4	↓ MOL2 SDF SMILES Flexibase

44829289

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34956364
34956366

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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)	1.30	4.74	-5.51	2	4	0	50	305.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.96	-49.98	3	4	1	51	306.455	4	↓ MOL2 SDF SMILES Flexibase

45619238

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35649656

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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)	2.09	5.81	-36.88	2	3	1	28	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.42	-3.85	1	3	0	27	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.74	-113.78	3	3	2	29	264.413	5	↓ MOL2 SDF SMILES Flexibase

45619241

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35649656

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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)	2.09	5.82	-35.42	2	3	1	28	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.43	-3.52	1	3	0	27	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.75	-111.62	3	3	2	29	264.413	5	↓ MOL2 SDF SMILES Flexibase

52833430

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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	2.25	-5.31	3	5	0	65	234.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.57	-43.84	4	5	1	66	235.311	2	↓ MOL2 SDF SMILES Flexibase

52833432

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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	2.18	-5.28	3	5	0	65	234.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.53	-43.91	4	5	1	66	235.311	2	↓ MOL2 SDF SMILES Flexibase

71507683

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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	3.04	-38.21	3	2	1	29	199.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.67	-2.8	2	2	0	24	198.216	1	↓ MOL2 SDF SMILES Flexibase

71507684

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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	2.7	-39.78	3	2	1	29	199.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.35	-2.72	2	2	0	24	198.216	1	↓ MOL2 SDF SMILES Flexibase

71507685

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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	3.04	-39.25	3	2	1	29	199.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.68	-2.79	2	2	0	24	198.216	1	↓ MOL2 SDF SMILES Flexibase

71507686

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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	2.71	-41.33	3	2	1	29	199.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.36	-3.03	2	2	0	24	198.216	1	↓ MOL2 SDF SMILES Flexibase

71511130

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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)	1.71	4.68	-37.33	2	2	1	20	209.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.33	-3.63	1	2	0	15	208.28	2	↓ MOL2 SDF SMILES Flexibase

71511131

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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)	1.71	4.6	-37.08	2	2	1	20	209.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.23	-2.81	1	2	0	15	208.28	2	↓ MOL2 SDF SMILES Flexibase

52851963

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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)	1.18	6.75	-46.45	1	3	1	25	219.308	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.42	-7.31	0	3	0	24	218.3	1	↓ MOL2 SDF SMILES Flexibase

52851964

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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)	1.18	6.72	-46.39	1	3	1	25	219.308	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.36	-7.33	0	3	0	24	218.3	1	↓ MOL2 SDF SMILES Flexibase

52851965

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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)	2.26	5.64	-6.62	0	3	0	24	246.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.1	-46.97	1	3	1	25	247.362	2	↓ MOL2 SDF SMILES Flexibase

52851966

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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)	2.26	5.64	-6.57	0	3	0	24	246.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.15	-46.62	1	3	1	25	247.362	2	↓ MOL2 SDF SMILES Flexibase

52851976

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34956364
34956366

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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)	2.02	5.27	-6.89	0	3	0	24	232.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.6	-46.47	1	3	1	25	233.335	2	↓ MOL2 SDF SMILES Flexibase

52851977

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34956364
34956366

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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)	2.02	5.2	-6.93	0	3	0	24	232.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.55	-46.56	1	3	1	25	233.335	2	↓ MOL2 SDF SMILES Flexibase

52851984

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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)	1.12	6.8	-50.46	1	4	1	34	249.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.44	-9.77	0	4	0	33	248.326	3	↓ MOL2 SDF SMILES Flexibase

52851985

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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)	1.12	6.81	-50.33	1	4	1	34	249.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.45	-9.67	0	4	0	33	248.326	3	↓ MOL2 SDF SMILES Flexibase

71518476

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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)	1.48	3.97	-39.13	2	2	1	20	213.251	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.62	-2.86	1	2	0	15	212.243	1	↓ MOL2 SDF SMILES Flexibase

71518477

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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)	1.48	3.94	-39.01	2	2	1	20	213.251	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.55	-2.39	1	2	0	15	212.243	1	↓ MOL2 SDF SMILES Flexibase

71520866

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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)	2.51	6.01	-39.23	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.66	-1.88	1	2	0	15	218.344	3	↓ MOL2 SDF SMILES Flexibase

71520867

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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)	2.51	6.01	-39.26	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.66	-1.55	1	2	0	15	218.344	3	↓ MOL2 SDF SMILES Flexibase

71522535

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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)	1.65	3.87	-42.08	2	3	1	29	221.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.52	-3.18	1	3	0	24	220.316	3	↓ MOL2 SDF SMILES Flexibase

71522536

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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)	1.65	3.86	-42.05	2	3	1	29	221.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.52	-3.05	1	3	0	24	220.316	3	↓ MOL2 SDF SMILES Flexibase

71522643

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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)	1.91	3.74	-40.5	3	3	1	38	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.51	-37.42	3	3	1	38	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	2.4	-3.07	2	3	0	33	220.316	4	↓ MOL2 SDF SMILES Flexibase

71522644

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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)	1.91	3.56	-42.02	3	3	1	38	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.5	-39.03	3	3	1	38	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	2.2	-3.34	2	3	0	33	220.316	4	↓ MOL2 SDF SMILES Flexibase

71544518

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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)	1.98	4.93	-36.6	2	3	1	29	235.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.57	-3.87	1	3	0	24	234.343	4	↓ MOL2 SDF SMILES Flexibase

71544519

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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)	1.98	4.85	-36.35	2	3	1	29	235.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.48	-3.06	1	3	0	24	234.343	4	↓ MOL2 SDF SMILES Flexibase

71545067

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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)	2.47	4.52	-40.47	3	3	1	38	235.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.18	-3	2	3	0	33	234.343	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.29	-37.41	3	3	1	38	235.351	5	↓ MOL2 SDF SMILES Flexibase

71545069

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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)	2.47	4.34	-42.03	3	3	1	38	235.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.29	-39	3	3	1	38	235.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	2.98	-3.28	2	3	0	33	234.343	5	↓ MOL2 SDF SMILES Flexibase

71572387

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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)	1.24	3.77	-45.69	2	4	1	38	251.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	2.42	-5.44	1	4	0	34	250.342	4	↓ MOL2 SDF SMILES Flexibase

71572388

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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)	1.24	3.78	-45.67	2	4	1	38	251.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	2.42	-5.31	1	4	0	34	250.342	4	↓ MOL2 SDF SMILES Flexibase

19432576

Analogs

44809224
44809225

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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	4.98	-15.73	0	4	0	47	243.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.36	-62.93	1	4	1	49	244.318	2	↓ MOL2 SDF SMILES Flexibase

19432578

Analogs

44809224
44809225

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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	4.97	-15.74	0	4	0	47	243.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.36	-62.88	1	4	1	49	244.318	2	↓ MOL2 SDF SMILES Flexibase

19437398

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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	5.14	-8.42	0	3	0	24	252.745	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.53	-51.72	1	3	1	25	253.753	2	↓ MOL2 SDF SMILES Flexibase

19437400

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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	5.13	-8.44	0	3	0	24	252.745	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.53	-51.65	1	3	1	25	253.753	2	↓ MOL2 SDF SMILES Flexibase

19864092

Analogs

19864095
37371984
37371986
37371988
37371990

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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	3.81	-96.8	4	4	2	45	265.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	-0.22	-4.07	2	4	0	39	263.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	1.35	-37.21	3	4	1	43	264.393	5	↓ MOL2 SDF SMILES Flexibase

19864095

Analogs

37371984
37371986
37371988
37371990
44123175

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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	3.94	-95.38	4	4	2	45	265.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	-0.01	-3.18	2	4	0	39	263.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	1.48	-35.88	3	4	1	43	264.393	5	↓ MOL2 SDF SMILES Flexibase

20361909

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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)	2.05	9.81	-113.74	2	4	2	35	264.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.97	-39.84	1	4	1	34	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.51	-4.81	0	4	0	33	262.353	5	↓ MOL2 SDF SMILES Flexibase

36334163

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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)	1.78	4.94	-7.18	0	3	0	24	230.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.29	-46	1	3	1	25	231.319	2	↓ MOL2 SDF SMILES Flexibase

36334164

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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)	1.78	4.95	-7.11	0	3	0	24	230.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.29	-45.93	1	3	1	25	231.319	2	↓ MOL2 SDF SMILES Flexibase

36871949

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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)	1.56	6.24	-100.47	4	3	2	35	249.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.85	-40.41	3	3	1	34	248.394	4	↓ MOL2 SDF SMILES Flexibase

36871950

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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)	1.56	5.96	-95.07	4	3	2	35	249.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.57	-40.94	3	3	1	34	248.394	4	↓ MOL2 SDF SMILES Flexibase

36873516

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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)	2.12	7.01	-102.4	4	3	2	35	263.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.62	-41.63	3	3	1	34	262.421	5	↓ MOL2 SDF SMILES Flexibase

36873517

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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)	2.12	6.71	-96.75	4	3	2	35	263.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.33	-42.07	3	3	1	34	262.421	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4752
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 = 4752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4752&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": "4752"        

    });
</script>

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