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ZINC Item

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9209897

Analogs

9281927
9344890
8969729

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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)	3.58	14.08	-23.26	1	8	0	89	455.518	4	↓ MOL2 SDF SMILES Flexibase

54274702

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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)	1.19	11.15	-10.62	2	9	0	100	355.45	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	11.35	-30.59	3	9	1	101	356.458	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	11.5	-32.38	3	9	1	101	356.458	4	↓ MOL2 SDF SMILES Flexibase

39359371

Analogs

15979155

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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)	3.36	6.81	-21.07	2	6	0	79	373.21	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	7.3	-48.47	3	6	1	81	374.218	4	↓ MOL2 SDF SMILES Flexibase

39979758

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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	10	-17.46	2	7	0	96	347.378	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	10.24	-105.51	2	7	2	93	347.378	2	↓ MOL2 SDF SMILES Flexibase

57165192

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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)	4.50	8.93	-9.77	0	4	0	43	349.43	3	↓ MOL2 SDF SMILES Flexibase

54313718

Analogs

12409070

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Popular Name: methyl methyl

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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)	4.18	8.26	-13.29	0	7	0	78	409.438	5	↓ MOL2 SDF SMILES Flexibase

54313710

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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)	3.69	5.06	-11.64	1	5	0	63	385.847	4	↓ MOL2 SDF SMILES Flexibase

31936786

Analogs

9222210

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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	11.55	-28.47	0	9	0	111	469.501	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	12.76	-37.8	1	9	1	110	470.509	5	↓ MOL2 SDF SMILES Flexibase

31936785

Analogs

9222210

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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	11.71	-31.23	0	9	0	111	469.501	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	12.7	-35.31	1	9	1	110	470.509	5	↓ MOL2 SDF SMILES Flexibase

54313695

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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)	4.93	8.4	-8.96	0	4	0	43	369.848	3	↓ MOL2 SDF SMILES Flexibase

49937440

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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)	4.23	4.5	-14.62	3	8	0	109	424.482	5	↓ MOL2 SDF SMILES Flexibase

54313673

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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)	4.31	7.47	-10.75	0	5	0	52	399.874	5	↓ MOL2 SDF SMILES Flexibase

31936850

Analogs

31936848

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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	10.18	-22.93	0	9	0	115	440.463	3	↓ MOL2 SDF SMILES Flexibase

31936848

Analogs

31936850
2426691
2426693

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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	10.64	-26.21	0	9	0	115	440.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.76	11.65	-32.16	1	9	1	113	441.471	4	↓ MOL2 SDF SMILES Flexibase

39148611

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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)	1.29	1.83	-17.02	2	9	0	121	439.563	6	↓ MOL2 SDF SMILES Flexibase

39148610

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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)	1.29	1.91	-16.78	2	9	0	121	439.563	6	↓ MOL2 SDF SMILES Flexibase

54313665

Analogs

12407072

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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)	4.71	7.79	-9.43	0	4	0	43	355.821	3	↓ MOL2 SDF SMILES Flexibase

57165077

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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	8.45	-11.51	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.91	-43.23	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

54333116

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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)	3.57	8.5	-11.9	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.24	-42.98	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

57172565

Analogs

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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)	3.64	7.18	-15.12	0	8	0	87	425.437	8	↓ MOL2 SDF SMILES Flexibase

54313731

Analogs

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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)	4.33	8.37	-12.86	0	7	0	78	409.438	6	↓ MOL2 SDF SMILES Flexibase

54313314

Analogs

8993273

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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	6.99	-15.14	0	6	0	65	400.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	7.45	-47.68	1	6	1	66	401.442	4	↓ MOL2 SDF SMILES Flexibase

49937391

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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	5.05	-14.83	3	7	0	93	369.45	2	↓ MOL2 SDF SMILES Flexibase

55102120

Analogs

12409844

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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)	3.98	10.03	-9.56	0	4	0	32	348.425	4	↓ MOL2 SDF SMILES Flexibase

54333080

Analogs

12408519

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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)	4.39	8.33	-10.15	0	4	0	43	353.393	3	↓ MOL2 SDF SMILES Flexibase

55393803

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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)	5.46	11.81	-14.94	0	4	0	43	415.464	4	↓ MOL2 SDF SMILES Flexibase

57176048

Analogs

12408519

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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)	4.15	7.32	-10.1	0	4	0	43	339.366	3	↓ MOL2 SDF SMILES Flexibase

55102115

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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	9.96	-9.72	0	4	0	32	330.435	4	↓ MOL2 SDF SMILES Flexibase

57176063

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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)	3.62	8.38	-11.82	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.12	-42.28	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

54333091

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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	7.2	-12.95	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	7.66	-44.98	1	7	1	75	445.495	5	↓ MOL2 SDF SMILES Flexibase

49937369

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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	5.19	-13.93	3	9	0	118	454.508	6	↓ MOL2 SDF SMILES Flexibase

57176031

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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)	3.49	7.01	-7.72	0	4	0	43	339.416	2	↓ MOL2 SDF SMILES Flexibase

50571524

Analogs

9158335

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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)	4.55	13.63	-28.61	0	9	0	111	485.544	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	14.82	-39.8	1	9	1	110	486.552	9	↓ MOL2 SDF SMILES Flexibase

49937342

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13725022

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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)	6.25	8.65	-12.15	1	4	0	58	385.901	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.39	7.74	-53.12	0	4	-1	61	384.893	3	↓ MOL2 SDF SMILES Flexibase

54313705

Analogs

12408726

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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	5.55	-12.45	0	6	0	61	381.428	5	↓ MOL2 SDF SMILES Flexibase

57172639

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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	7.52	-10.79	0	5	0	56	390.464	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.98	-42.33	1	5	1	57	391.472	3	↓ MOL2 SDF SMILES Flexibase

54333104

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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	7.61	-12.25	0	4	0	43	353.393	2	↓ MOL2 SDF SMILES Flexibase

57165166

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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)	3.33	8.38	-11.33	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.84	-42.9	1	5	1	57	385.443	3	↓ MOL2 SDF SMILES Flexibase

49937308

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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)	1.57	7.43	-15.75	1	6	0	76	391.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	6.54	-51.33	0	6	-1	80	390.391	4	↓ MOL2 SDF SMILES Flexibase

49937307

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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)	1.99	4.91	-21.15	1	7	0	89	304.31	2	↓ MOL2 SDF SMILES Flexibase

54333092

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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)	3.43	7.09	-13.59	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	7.56	-45.8	1	7	1	75	445.495	5	↓ MOL2 SDF SMILES Flexibase

53684175

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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

53684172

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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

55197046

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Popular Name: methyl methyl

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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

55197042

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Popular Name: methyl methyl

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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

49937290

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	13.2	-16.44	0	6	65	411.44	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	13.71	-19.54	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	13.72	-16.02	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase

49937289

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	11.98	-12.95	0	6	65	411.44	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	12.43	-22.75	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	12.5	-12.95	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase

49937288

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	12.01	-19.05	0	6	65	411.44	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	12.52	-15.78	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	12.46	-12.21	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase

49937287

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	13.2	-16.35	0	6	65	411.44	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	13.72	-16.03	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	13.71	-19.47	1	6	66	412.448	2	↓ MOL2 SDF SMILES Flexibase

49937286

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	14.39	-15.82	0	7	71	498.608	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	14.86	-13.04	1	7	72	499.616	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	14.06	-13.43	1	7	72	499.616	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = pharmek
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'pharmek' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=pharmek&filter.purchasability=purchasable

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', {
        "catalog.name": "pharmek"        

    });
</script>

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