ZINC 12

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)	3.44	5.86	-47.36	3	3	1	48	253.41	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	5.61	-5.74	2	3	0	46	252.402	3	↓ MOL2 SDF SMILES Flexibase

50906297

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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)	3.83	8.26	-7.09	0	3	0	44	262.397	3	↓ MOL2 SDF SMILES Flexibase

50906378

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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)	2.96	7.07	-4.72	2	3	0	46	296.48	4	↓ MOL2 SDF SMILES Flexibase

50906988

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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)	3.06	4.43	-4.45	3	5	0	79	295.427	4	↓ MOL2 SDF SMILES Flexibase

35624048

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	0.43	-51.35	4	4	1	68	227.328	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	0.6	-7.93	3	4	0	67	226.32	1	↓ MOL2 SDF SMILES Flexibase

35624050

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	0.53	-51.17	4	4	1	68	227.328	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	0.59	-8.07	3	4	0	67	226.32	1	↓ MOL2 SDF SMILES Flexibase

19435086

Analogs

37814354
37826316

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.08	0.61	-54.46	4	4	1	68	227.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.55	-8.81	3	4	0	67	226.32	1	↓ MOL2 SDF SMILES Flexibase

19441920

Analogs

37820416
37820417
37820881
37820882
37821485

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	0.79	-43.35	5	5	1	91	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	0.6	-10.97	4	5	0	89	253.346	2	↓ MOL2 SDF SMILES Flexibase

19441922

Analogs

37820416
37820417
37820881
37820882
37821485

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	0.44	-64.43	5	5	1	91	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	0.17	-16.39	4	5	0	89	253.346	2	↓ MOL2 SDF SMILES Flexibase

36132783

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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)	0.82	3.77	-56.75	1	5	-1	81	254.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	1.79	-12.46	2	5	0	78	255.314	2	↓ MOL2 SDF SMILES Flexibase

36132785

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	3.97	-61.63	1	5	-1	81	254.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	1.88	-12.82	2	5	0	78	255.314	2	↓ MOL2 SDF SMILES Flexibase

36132787

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	4.01	-60.09	1	5	-1	81	254.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.04	-12.83	2	5	0	78	255.314	2	↓ MOL2 SDF SMILES Flexibase

36132788

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	4.12	-61.58	1	5	-1	81	254.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.31	-13.75	2	5	0	78	255.314	2	↓ MOL2 SDF SMILES Flexibase

36133007

Analogs

37836056
37836057
37836058
37836059
44517926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	5.24	-71.21	1	6	-1	90	295.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.85	-21.15	2	6	0	87	296.367	3	↓ MOL2 SDF SMILES Flexibase

36133008

Analogs

37836056
37836057
37836058
37836059
44517926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	6.12	-65.91	1	6	-1	90	295.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.44	-17.28	2	6	0	87	296.367	3	↓ MOL2 SDF SMILES Flexibase

36133010

Analogs

37836056
37836057
37836058
37836059
44517926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	5.54	-69.95	1	6	-1	90	295.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.66	-17.85	2	6	0	87	296.367	3	↓ MOL2 SDF SMILES Flexibase

36133011

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37836056
37836057
37836058
37836059
44517926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	5.93	-68	1	6	-1	90	295.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.76	-20.7	2	6	0	87	296.367	3	↓ MOL2 SDF SMILES Flexibase

36135476

Analogs

37809730
37814819
37814820
53127100
53127148

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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)	1.31	2.44	-43.07	4	4	1	68	241.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	2.7	-5.35	3	4	0	67	240.347	2	↓ MOL2 SDF SMILES Flexibase

36135478

Analogs

37809730
37814819
37814820
53127100
53127148

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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)	1.31	2.41	-44.04	4	4	1	68	241.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	2.79	-6.06	3	4	0	67	240.347	2	↓ MOL2 SDF SMILES Flexibase

36136388

Analogs

37810378
37810409
37810410
37810421
37819010

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	2.01	-49.86	4	5	1	77	268.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	1.75	-11.43	3	5	0	75	267.373	2	↓ MOL2 SDF SMILES Flexibase

53504142

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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)	1.83	6	-18.73	1	7	0	79	339.436	5	↓ MOL2 SDF SMILES Flexibase

36874681

Analogs

37835222
37835223
37835224
37835225
37835234

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	3.97	-69.67	2	6	-1	104	281.332	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	1.89	-18.7	3	6	0	101	282.34	3	↓ MOL2 SDF SMILES Flexibase

36874682

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37835222
37835223
37835224
37835225
37835234

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	4.12	-65.69	2	6	-1	104	281.332	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	2.31	-18.21	3	6	0	101	282.34	3	↓ MOL2 SDF SMILES Flexibase

54667579

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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	7.8	-47.69	2	3	1	37	281.464	3	↓ MOL2 SDF SMILES Flexibase

54667581

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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	8.57	-46.89	2	3	1	37	295.491	4	↓ MOL2 SDF SMILES Flexibase

54668141

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44513043

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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	6.87	-52.29	3	3	1	48	281.464	3	↓ MOL2 SDF SMILES Flexibase

54668143

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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	6.57	-46.84	3	3	1	48	281.464	3	↓ MOL2 SDF SMILES Flexibase

54668145

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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	6.59	-46.91	3	3	1	48	281.464	3	↓ MOL2 SDF SMILES Flexibase

54668155

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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	7.53	-40.17	2	3	1	37	281.464	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.25	-5.93	1	3	0	32	280.456	3	↓ MOL2 SDF SMILES Flexibase

54668157

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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	7.54	-40.08	2	3	1	37	281.464	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.29	-6.62	1	3	0	32	280.456	3	↓ MOL2 SDF SMILES Flexibase

37083352

Analogs

37805510
37805549
37805550
37805559
37807275

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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)	2.82	4.99	-45.88	3	3	1	48	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.73	-5.07	2	3	0	46	238.375	2	↓ MOL2 SDF SMILES Flexibase

37083353

Analogs

37805510
37805549
37805550
37806935
37806936

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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)	2.82	5.13	-45.38	3	3	1	48	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.87	-4.42	2	3	0	46	238.375	2	↓ MOL2 SDF SMILES Flexibase

62842035

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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	7.6	-48.41	0	4	-1	60	252.334	2	↓ MOL2 SDF SMILES Flexibase

62842819

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.91	-78.61	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase

62842820

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.63	-73.52	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase

62842821

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.63	-74.75	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase

62842822

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.85	-77.85	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase

62842853

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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)	1.31	4.65	-68.36	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.4	-46.33	2	5	-1	86	267.349	2	↓ MOL2 SDF SMILES Flexibase

62842966

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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)	0.10	4.65	-78	3	5	0	88	268.357	2	↓ MOL2 SDF SMILES Flexibase

62844555

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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)	2.55	8.16	-48.78	0	4	-1	60	266.361	3	↓ MOL2 SDF SMILES Flexibase

62844897

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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)	3.11	8.89	-48.16	0	4	-1	60	280.388	4	↓ MOL2 SDF SMILES Flexibase

62845329

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	5.4	-78.54	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase

62845330

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	5.07	-72.72	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase

62845331

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	5.07	-73.27	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase

62845332

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	5.34	-76.67	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase

62845346

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.13	-67.02	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.87	-45.46	2	5	-1	86	281.376	3	↓ MOL2 SDF SMILES Flexibase

62845383

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.44	5.4	-85.82	3	5	0	88	282.384	3	↓ MOL2 SDF SMILES Flexibase

62845448

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.23	6.13	-77.65	3	5	0	88	296.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13399
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 = 13399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13399&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": "13399"        

    });
</script>

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