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ZINC Item

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20127477

Analogs

19917871
19917873

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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)	3.18	8.21	-38.91	2	2	1	29	233.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.64	-104.43	3	2	2	31	234.387	4	↓ MOL2 SDF SMILES Flexibase

20127478

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19917871
19917873

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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)	3.18	7.84	-40.61	2	2	1	29	233.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.28	-105.94	3	2	2	31	234.387	4	↓ MOL2 SDF SMILES Flexibase

20127487

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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)	2.73	6.89	-40.24	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.33	-104.67	3	2	2	31	220.36	3	↓ MOL2 SDF SMILES Flexibase

20127488

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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)	2.73	7.19	-40.41	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.64	-105.8	3	2	2	31	220.36	3	↓ MOL2 SDF SMILES Flexibase

20127489

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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)	2.73	7.18	-40.42	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.63	-105.83	3	2	2	31	220.36	3	↓ MOL2 SDF SMILES Flexibase

20127490

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)	2.73	6.97	-40.2	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.41	-105.88	3	2	2	31	220.36	3	↓ MOL2 SDF SMILES Flexibase

20127491

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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)	3.21	7.73	-38.22	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.16	-104.87	3	2	2	31	234.387	3	↓ MOL2 SDF SMILES Flexibase

20127492

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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)	3.21	8.08	-35.16	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.53	-100.8	3	2	2	31	234.387	3	↓ MOL2 SDF SMILES Flexibase

20127493

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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)	3.21	7.74	-36.76	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.19	-102.69	3	2	2	31	234.387	3	↓ MOL2 SDF SMILES Flexibase

20127847

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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)	3.38	8.04	-41.36	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.47	-108.35	3	2	2	31	248.414	3	↓ MOL2 SDF SMILES Flexibase

20127848

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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)	3.38	8.09	-41.48	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.53	-108.3	3	2	2	31	248.414	3	↓ MOL2 SDF SMILES Flexibase

20127849

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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)	3.38	8.07	-41.55	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.52	-108.33	3	2	2	31	248.414	3	↓ MOL2 SDF SMILES Flexibase

20127850

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)	3.38	8.02	-41.41	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.46	-108.45	3	2	2	31	248.414	3	↓ MOL2 SDF SMILES Flexibase

20127963

Analogs

19917871
19917873

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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)	3.74	8.98	-39.06	2	2	1	29	247.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.42	-104.74	3	2	2	31	248.414	5	↓ MOL2 SDF SMILES Flexibase

20127964

Analogs

19917871
19917873

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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)	3.74	8.96	-39.05	2	2	1	29	247.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.41	-104.85	3	2	2	31	248.414	5	↓ MOL2 SDF SMILES Flexibase

37092588

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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)	3.05	7.6	-43.55	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.75	-4.95	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37092589

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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)	3.05	7.6	-43.56	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.03	-5.68	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099835

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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)	3.52	7.6	-37.17	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.88	-4.61	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099836

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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)	3.52	7.78	-36.58	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.12	-4.67	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099837

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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)	3.52	7.53	-38.18	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.13	-4.77	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099838

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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)	3.52	7.44	-37.97	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.05	-6.6	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

54824553

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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	5.88	-53.98	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.79	-11.67	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824554

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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	6.09	-48.81	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.07	-9.67	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824555

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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	6.09	-47.52	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.89	-6.37	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824556

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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	5.88	-52.31	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.76	-9.2	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54825117

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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	6.39	-43.65	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.52	-8.24	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825118

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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	6.45	-48.92	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.64	-11.75	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825119

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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	6.68	-44.69	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.9	-8.2	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825120

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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	6.62	-46.17	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.99	-10.52	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825483

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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)	2.16	4.43	-45.78	2	4	1	63	246.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.33	-9.95	1	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase

54825484

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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)	2.16	4.65	-41.83	2	4	1	63	246.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.6	-7.79	1	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase

54825485

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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)	2.16	4.66	-44.94	2	4	1	63	246.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.43	-8.48	1	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase

54825486

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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)	2.16	4.43	-50.38	2	4	1	63	246.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	3.3	-10.84	1	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase

54826305

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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)	2.90	6.3	-45.04	2	4	1	63	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.2	-9.55	1	4	0	58	273.38	5	↓ MOL2 SDF SMILES Flexibase

54826306

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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)	2.90	6.51	-41.11	2	4	1	63	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.47	-7.48	1	4	0	58	273.38	5	↓ MOL2 SDF SMILES Flexibase

54826307

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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)	2.90	6.52	-43.84	2	4	1	63	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.29	-8.03	1	4	0	58	273.38	5	↓ MOL2 SDF SMILES Flexibase

54826308

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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)	2.90	6.3	-49.29	2	4	1	63	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.16	-10.41	1	4	0	58	273.38	5	↓ MOL2 SDF SMILES Flexibase

69847165

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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)	1.40	4.87	-44.63	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.66	-4.99	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847169

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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)	1.40	5.01	-41.03	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.81	-4.29	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847171

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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)	1.40	5.01	-41.27	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.82	-4.65	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847173

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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)	1.40	4.87	-44.5	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.68	-5.25	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

70110579

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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)	4.17	9.72	-34.62	2	2	1	29	275.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	9.66	-4.21	1	2	0	25	274.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.1	-89.93	3	2	2	31	276.468	3	↓ MOL2 SDF SMILES Flexibase

70110580

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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)	4.17	9.33	-34.78	2	2	1	29	275.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	9.44	-2.79	1	2	0	25	274.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	9.72	-88.36	3	2	2	31	276.468	3	↓ MOL2 SDF SMILES Flexibase

70110581

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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)	4.17	9.16	-36.66	2	2	1	29	275.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	9.38	-4.28	1	2	0	25	274.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	9.54	-90.73	3	2	2	31	276.468	3	↓ MOL2 SDF SMILES Flexibase

70110582

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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)	4.17	9.48	-37.48	2	2	1	29	275.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	9.26	-2.86	1	2	0	25	274.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	9.86	-90.81	3	2	2	31	276.468	3	↓ MOL2 SDF SMILES Flexibase

70112951

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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)	2.57	7.5	-39.67	2	3	1	53	244.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.67	-6.53	1	3	0	49	243.354	3	↓ MOL2 SDF SMILES Flexibase

70112952

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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)	2.57	7.08	-41.86	2	3	1	53	244.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.06	-6.78	1	3	0	49	243.354	3	↓ MOL2 SDF SMILES Flexibase

70112953

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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)	2.57	7.28	-42.2	2	3	1	53	244.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.32	-6.79	1	3	0	49	243.354	3	↓ MOL2 SDF SMILES Flexibase

70112954

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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)	2.57	7.05	-42.32	2	3	1	53	244.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.09	-6.75	1	3	0	49	243.354	3	↓ MOL2 SDF SMILES Flexibase

70326383

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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)	1.96	5.38	-40.81	2	3	1	39	235.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.39	-4.52	1	3	0	34	234.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	5.87	-102.75	3	3	2	40	236.359	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25028
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 = 25028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25028&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": "25028"        

    });
</script>

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