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ZINC Item

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36973824

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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)	2.19	3.66	-12.85	2	6	0	76	281.319	4	↓ MOL2 SDF SMILES Flexibase

36973826

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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)	3.48	7.14	-11.65	1	5	0	56	344.216	4	↓ MOL2 SDF SMILES Flexibase

36973828

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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)	2.83	6.58	-12.3	1	5	0	56	283.31	4	↓ MOL2 SDF SMILES Flexibase

36973830

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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)	3.45	7.13	-11.54	1	5	0	56	344.216	4	↓ MOL2 SDF SMILES Flexibase

36973832

Analogs

10083729

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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)	3.12	7.17	-11.1	1	5	0	56	279.347	4	↓ MOL2 SDF SMILES Flexibase

36973901

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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)	2.61	3.7	-12.96	2	6	0	76	281.319	4	↓ MOL2 SDF SMILES Flexibase

36973915

Analogs

10037789

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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)	2.67	6.51	-10.96	1	5	0	56	265.32	4	↓ MOL2 SDF SMILES Flexibase

36973921

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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	3.66	-12.72	2	6	0	76	281.319	4	↓ MOL2 SDF SMILES Flexibase

36973923

Analogs

8935872

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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)	3.43	7.01	-11.31	1	5	0	56	344.216	4	↓ MOL2 SDF SMILES Flexibase

36973958

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40025152
8920144

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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)	3.32	7.02	-11.59	1	5	0	56	299.765	4	↓ MOL2 SDF SMILES Flexibase

36973992

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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)	3.23	7.23	-11.31	1	5	0	56	279.347	4	↓ MOL2 SDF SMILES Flexibase

36973994

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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)	3.23	7.23	-11.25	1	5	0	56	279.347	4	↓ MOL2 SDF SMILES Flexibase

37102024

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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)	3.03	6.5	-42.98	1	5	-1	65	296.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	6.59	-9.8	2	5	0	66	297.387	5	↓ MOL2 SDF SMILES Flexibase

37102030

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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)	2.85	5.58	-42.97	1	5	-1	65	286.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	5.66	-9.41	2	5	0	66	287.273	4	↓ MOL2 SDF SMILES Flexibase

37102038

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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)	3.86	6.35	-44.09	1	5	-1	65	319.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	6.44	-10.27	2	5	0	66	320.183	4	↓ MOL2 SDF SMILES Flexibase

37102040

Analogs

17031558

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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)	3.42	6.87	-41.95	1	5	-1	65	278.339	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	6.95	-8.41	2	5	0	66	279.347	4	↓ MOL2 SDF SMILES Flexibase

37102041

Analogs

12807185

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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)	3.50	6.12	-42.58	1	5	-1	65	347.171	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	6.21	-9.01	2	5	0	66	348.179	4	↓ MOL2 SDF SMILES Flexibase

37102042

Analogs

43479434

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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	2.63	-43.27	2	6	-1	85	266.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	2.71	-10.36	3	6	0	87	267.292	4	↓ MOL2 SDF SMILES Flexibase

37102043

Analogs

43389532

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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)	3.23	5.89	-43.07	1	5	-1	65	284.73	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.98	-8.96	2	5	0	66	285.738	4	↓ MOL2 SDF SMILES Flexibase

37102044

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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)	3.41	6.1	-41.87	1	5	-1	65	329.181	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	6.19	-9.12	2	5	0	66	330.189	4	↓ MOL2 SDF SMILES Flexibase

37102045

Analogs

43389532

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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)	3.28	6	-41.94	1	5	-1	65	284.73	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.08	-9.13	2	5	0	66	285.738	4	↓ MOL2 SDF SMILES Flexibase

37102046

Analogs

6731502

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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)	2.76	5.55	-42.48	1	5	-1	65	268.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.63	-9.86	2	5	0	66	269.283	4	↓ MOL2 SDF SMILES Flexibase

37102047

Analogs

8708143

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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	6.09	-42.29	1	5	-1	65	329.181	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	6.19	-9.19	2	5	0	66	330.189	4	↓ MOL2 SDF SMILES Flexibase

37102048

Analogs

43479434
6698686
4710650

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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)	2.66	4.78	-43.34	1	6	-1	74	280.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	4.86	-10.09	2	6	0	76	281.319	5	↓ MOL2 SDF SMILES Flexibase

37102049

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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)	2.85	5.58	-43.48	1	5	-1	65	286.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	5.66	-10.28	2	5	0	66	287.273	4	↓ MOL2 SDF SMILES Flexibase

37102050

Analogs

6700042

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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)	3.88	6.45	-42.7	1	5	-1	65	319.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	6.53	-10.26	2	5	0	66	320.183	4	↓ MOL2 SDF SMILES Flexibase

37102051

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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)	2.63	4.78	-43.91	1	6	-1	74	280.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	4.86	-10.15	2	6	0	76	281.319	5	↓ MOL2 SDF SMILES Flexibase

37102052

Analogs

6742509

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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)	2.74	5.55	-42.98	1	5	-1	65	268.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	5.64	-9.88	2	5	0	66	269.283	4	↓ MOL2 SDF SMILES Flexibase

37102053

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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)	2.61	4.82	-43.73	1	6	-1	74	280.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	4.91	-9.48	2	6	0	76	281.319	5	↓ MOL2 SDF SMILES Flexibase

37102054

Analogs

20478538

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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)	3.00	6.2	-41.88	1	5	-1	65	264.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	6.29	-8.41	2	5	0	66	265.32	4	↓ MOL2 SDF SMILES Flexibase

37102055

Analogs

20478573
27186991

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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	6.15	-42.08	1	5	-1	65	264.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.24	-8.51	2	5	0	66	265.32	4	↓ MOL2 SDF SMILES Flexibase

37102056

Analogs

43393367

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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)	3.02	6.15	-42.04	1	5	-1	65	264.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	6.24	-8.54	2	5	0	66	265.32	4	↓ MOL2 SDF SMILES Flexibase

37102057

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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)	3.51	6.93	-41.91	1	5	-1	65	278.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	7.01	-8.29	2	5	0	66	279.347	5	↓ MOL2 SDF SMILES Flexibase

37102058

Analogs

6698892

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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)	2.83	5.52	-44.11	1	5	-1	65	286.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	5.6	-9.71	2	5	0	66	287.273	4	↓ MOL2 SDF SMILES Flexibase

37102059

Analogs

6742509

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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)	2.85	5.6	-44.19	1	5	-1	65	286.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	5.68	-11.94	2	5	0	66	287.273	4	↓ MOL2 SDF SMILES Flexibase

37102086

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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)	3.88	6.4	-42.46	1	5	-1	65	319.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	6.49	-9.2	2	5	0	66	320.183	4	↓ MOL2 SDF SMILES Flexibase

37102091

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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)	1.63	0.55	-45.21	3	7	-1	105	282.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	0.63	-12.64	4	7	0	107	283.291	4	↓ MOL2 SDF SMILES Flexibase

37102097

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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)	2.33	5.87	-45.6	1	6	-1	89	275.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	5.96	-12.72	2	6	0	90	276.303	4	↓ MOL2 SDF SMILES Flexibase

37102098

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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)	2.54	2.66	-42.48	2	6	-1	85	266.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	2.76	-9.43	3	6	0	87	267.292	4	↓ MOL2 SDF SMILES Flexibase

37102099

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	6.84	-42.29	1	5	-1	65	343.208	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	6.93	-9.38	2	5	0	66	344.216	4	↓ MOL2 SDF SMILES Flexibase

37102100

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	6.84	-42.27	1	5	-1	65	343.208	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	6.93	-9.37	2	5	0	66	344.216	4	↓ MOL2 SDF SMILES Flexibase

37102101

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	6.74	-42.31	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	6.82	-9.4	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102102

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	6.73	-42.31	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	6.82	-9.4	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102105

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27189067

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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)	2.35	5.87	-44.79	1	6	-1	89	275.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	5.96	-12.56	2	6	0	90	276.303	4	↓ MOL2 SDF SMILES Flexibase

37102106

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	6.73	-41.62	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	6.81	-8.88	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102107

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	6.72	-41.61	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	6.81	-8.86	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102108

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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)	2.04	-0.2	-45.88	3	7	-1	105	282.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	-0.11	-12.17	4	7	0	107	283.291	4	↓ MOL2 SDF SMILES Flexibase

37102109

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	6.69	-41.37	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.77	-8.35	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102110

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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)	3.79	6.66	-41.4	1	5	-1	65	298.757	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.75	-8.4	2	5	0	66	299.765	4	↓ MOL2 SDF SMILES Flexibase

37102114

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6700281

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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)	3.86	6.3	-42.87	1	5	-1	65	319.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	6.38	-8.59	2	5	0	66	320.183	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 127457
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 = 127457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=127457&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": "127457"        

    });
</script>

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