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ZINC Item

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10517119

Analogs

419307

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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)	2.56	1.63	-18.88	1	4	0	47	287.269	3	↓ MOL2 SDF SMILES Flexibase

10517152

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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)	3.15	-3.58	-20.19	3	6	0	79	352.438	8	↓ MOL2 SDF SMILES Flexibase

10519786

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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)	3.76	9.88	-16.47	1	4	0	47	391.212	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	10.36	-40.65	2	4	1	48	392.22	3	↓ MOL2 SDF SMILES Flexibase

10519787

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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)	3.19	0.37	-16.23	1	5	0	56	309.369	6	↓ MOL2 SDF SMILES Flexibase

10519788

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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)	2.95	7.53	-17.58	1	6	0	65	345.786	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.01	-42.84	2	6	1	67	346.794	5	↓ MOL2 SDF SMILES Flexibase

10519789

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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)	3.61	0.75	-17.72	1	4	0	47	293.37	5	↓ MOL2 SDF SMILES Flexibase

10519791

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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)	3.09	0.32	-19.23	1	6	0	65	339.395	7	↓ MOL2 SDF SMILES Flexibase

46671300

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)	1.62	3.98	-23.46	2	7	0	101	373.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.74	-47.51	1	7	-1	104	372.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.46	-42.67	3	7	1	103	374.442	5	↓ MOL2 SDF SMILES Flexibase

46671301

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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)	1.62	3.96	-22.74	2	7	0	101	373.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.74	-47.72	1	7	-1	104	372.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.45	-40.57	3	7	1	103	374.442	5	↓ MOL2 SDF SMILES Flexibase

46671366

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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)	2.31	7.5	-18.63	1	6	0	65	325.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.98	-37.08	2	6	1	67	326.376	5	↓ MOL2 SDF SMILES Flexibase

46671368

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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)	2.31	7.5	-18.44	1	6	0	65	325.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.98	-37.52	2	6	1	67	326.376	5	↓ MOL2 SDF SMILES Flexibase

71502578

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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	10.44	-54.08	2	5	1	51	392.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	7.99	-32.78	2	5	1	51	392.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	7.54	-15.71	1	5	0	50	391.302	5	↓ MOL2 SDF SMILES Flexibase

71502584

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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)	3.60	10.7	-49.83	2	5	1	51	371.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.7	-32.57	2	5	1	51	371.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.23	-14.82	1	5	0	50	370.884	5	↓ MOL2 SDF SMILES Flexibase

20887510

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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)	4.49	9.48	-17.98	1	4	0	47	412.209	4	↓ MOL2 SDF SMILES Flexibase

20891252

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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)	3.78	8.46	-20.13	1	5	0	56	363.389	6	↓ MOL2 SDF SMILES Flexibase

20891455

Analogs

21555371

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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)	4.58	10.51	-21.79	1	4	0	47	361.417	5	↓ MOL2 SDF SMILES Flexibase

20894271

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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)	3.92	9.07	-25.32	1	4	0	47	351.353	5	↓ MOL2 SDF SMILES Flexibase

21540983

Analogs

5186609
5186861
5186864

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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)	3.46	10.23	-16.64	0	4	0	38	311.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.68	-33.08	1	4	1	39	312.418	4	↓ MOL2 SDF SMILES Flexibase

12401558

Analogs

40184053
40184058
40184060
40185366
40188024

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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)	2.49	1.24	-21.74	0	6	0	58	378.476	6	↓ MOL2 SDF SMILES Flexibase

12537939

Analogs

36890613
36890614

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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)	3.67	9.07	-18	1	4	0	47	334.206	3	↓ MOL2 SDF SMILES Flexibase

12539731

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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)	4.65	10.34	-16.24	1	5	0	56	365.477	6	↓ MOL2 SDF SMILES Flexibase

22742275

Analogs

24380297

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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)	2.98	10	-29.83	1	5	0	64	321.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.43	-47.69	2	5	1	65	322.388	4	↓ MOL2 SDF SMILES Flexibase

22742283

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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	10.02	-23.11	1	5	0	64	321.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	10.45	-48.74	2	5	1	65	322.388	4	↓ MOL2 SDF SMILES Flexibase

36873841

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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)	2.45	6.97	-17.12	2	6	0	76	376.338	5	↓ MOL2 SDF SMILES Flexibase

22743636

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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)	3.96	11.34	-18.26	1	4	0	47	307.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	11.77	-42.86	2	4	1	48	308.405	4	↓ MOL2 SDF SMILES Flexibase

23003518

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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)	2.21	8.06	-22.12	2	6	0	76	386.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.46	-43.24	3	6	1	77	387.46	6	↓ MOL2 SDF SMILES Flexibase

23010027

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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	10.21	-26.21	1	4	0	47	357.385	5	↓ MOL2 SDF SMILES Flexibase

23913315

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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)	3.48	10.17	-28.89	1	6	0	73	351.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	10.57	-44.33	2	6	1	74	352.414	7	↓ MOL2 SDF SMILES Flexibase

23931207

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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)	3.19	6.65	-23.96	2	7	0	93	414.531	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.05	-44.2	3	7	1	94	415.539	7	↓ MOL2 SDF SMILES Flexibase

23931360

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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)	4.01	7.05	-26.84	2	7	0	93	468.551	8	↓ MOL2 SDF SMILES Flexibase

13425395

Analogs

39907689
39907769
39908044
39917675
39917767

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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)	4.17	9.94	-17.27	1	6	0	68	409.53	10	↓ MOL2 SDF SMILES Flexibase

13426437

Analogs

39907544
39907689
39907769
39907885
39907924

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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)	4.82	12.82	-13.76	0	5	0	47	379.504	8	↓ MOL2 SDF SMILES Flexibase

58004021

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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)	2.54	6.02	-19.25	2	5	0	67	309.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.72	-35.78	3	5	1	68	310.377	4	↓ MOL2 SDF SMILES Flexibase

58004023

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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)	1.91	4.69	-19.91	2	5	0	67	299.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	5.38	-38.16	3	5	1	68	300.313	4	↓ MOL2 SDF SMILES Flexibase

58339037

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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)	3.84	10.51	-16.62	1	4	0	47	393.484	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	10.95	-31.85	2	4	1	48	394.492	7	↓ MOL2 SDF SMILES Flexibase

58340439

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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)	2.84	9.23	-23.23	1	8	0	102	386.433	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.67	-37.11	2	8	1	103	387.441	7	↓ MOL2 SDF SMILES Flexibase

58340658

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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)	4.16	10.2	-14.03	1	4	0	47	380.3	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	10.63	-30.49	2	4	1	48	381.308	5	↓ MOL2 SDF SMILES Flexibase

58340772

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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)	4.58	13.2	-13.54	0	4	0	38	367.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	13.64	-26.07	1	4	1	39	368.526	8	↓ MOL2 SDF SMILES Flexibase

58342754

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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)	4.53	10.73	-16.69	1	4	0	47	395.862	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.14	-34.27	2	4	1	48	396.87	6	↓ MOL2 SDF SMILES Flexibase

1384071

Analogs

39745610

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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)	3.73	1.78	-15.6	1	4	0	46	333.313	4	↓ MOL2 SDF SMILES Flexibase

1384072

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39745610

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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)	3.70	2.01	-15.98	1	4	0	46	333.313	4	↓ MOL2 SDF SMILES Flexibase

2087838

Analogs

39644445
39907766
39917763
39917764
40184387

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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)	5.45	2.16	-16.71	0	4	0	38	363.505	8	↓ MOL2 SDF SMILES Flexibase

4171345

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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)	3.21	2.37	-16	1	7	0	92	364.283	5	↓ MOL2 SDF SMILES Flexibase

4549886

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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)	4.36	1.64	-17.43	1	4	0	46	367.758	4	↓ MOL2 SDF SMILES Flexibase

5198869

Analogs

31934108
31934109
34985640
37980264
5190863

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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)	3.13	9.48	-17.98	1	4	0	47	279.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	9.95	-40	2	4	1	48	280.351	3	↓ MOL2 SDF SMILES Flexibase

5198872

Analogs

5198942
14737549
31934108

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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)	3.81	10.18	-17.74	1	4	0	47	293.37	4	↓ MOL2 SDF SMILES Flexibase

5198882

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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	7.54	-21.32	1	5	0	56	281.315	4	↓ MOL2 SDF SMILES Flexibase

5198884

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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	8.34	-16.96	1	5	0	56	295.342	4	↓ MOL2 SDF SMILES Flexibase

5198885

Analogs

6702089
31934111

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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)	2.17	9.85	-17.16	1	4	0	47	279.343	3	↓ MOL2 SDF SMILES Flexibase

5198887

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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)	2.34	6.96	-19.74	1	6	0	65	311.341	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10229
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 = 10229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10229&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": "10229"        

    });
</script>

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