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ZINC Item

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37092551

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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	8.15	-39.56	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37092552

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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	8.52	-36.81	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37092603

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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)	3.53	7.74	-36.55	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37092604

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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)	3.53	7.75	-37.23	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37099276

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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	7.1	-42.2	2	1	1	17	222.274	4	↓ MOL2 SDF SMILES Flexibase

37099762

Analogs

39947700
39947701
39947702
39947703

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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)	3.95	8.26	-30.1	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37099763

Analogs

39947700
39947701
39947702
39947703

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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)	3.95	8.69	-30.23	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37099764

Analogs

39947700
39947701
39947702
39947703

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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)	3.95	8.46	-31.86	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37099765

Analogs

39947700
39947701
39947702
39947703

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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)	3.95	8.32	-31.7	2	1	1	17	250.328	4	↓ MOL2 SDF SMILES Flexibase

37099875

Analogs

39947700
39947701
39947702
39947703

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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)	3.99	7.61	-31.16	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37099876

Analogs

39947700
39947701
39947702
39947703

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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)	3.99	7.93	-30.75	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37099877

Analogs

39947700
39947701
39947702
39947703

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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)	3.99	7.61	-32.95	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37099878

Analogs

39947700
39947701
39947702
39947703

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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)	3.99	7.57	-32.22	2	1	1	17	236.301	4	↓ MOL2 SDF SMILES Flexibase

37099995

Analogs

39947700
39947701
39947702
39947703

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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)	3.66	7.51	-33.08	2	1	1	17	222.274	4	↓ MOL2 SDF SMILES Flexibase

37099996

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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)	3.66	7.29	-34.52	2	1	1	17	222.274	4	↓ MOL2 SDF SMILES Flexibase

37099997

Analogs

39947700
39947701
39947702
39947703

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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)	3.66	7.29	-34.75	2	1	1	17	222.274	4	↓ MOL2 SDF SMILES Flexibase

37099998

Analogs

39947700
39947701
39947702
39947703

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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)	3.66	7.51	-32.93	2	1	1	17	222.274	4	↓ MOL2 SDF SMILES Flexibase

54822891

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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)	2.52	6.21	-45.01	2	2	1	40	179.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.14	-7.01	1	2	0	36	178.279	3	↓ MOL2 SDF SMILES Flexibase

54822892

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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)	2.52	6.42	-40.75	2	2	1	40	179.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.41	-5.51	1	2	0	36	178.279	3	↓ MOL2 SDF SMILES Flexibase

54822893

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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)	2.52	6.42	-41.2	2	2	1	40	179.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.24	-3.87	1	2	0	36	178.279	3	↓ MOL2 SDF SMILES Flexibase

54822894

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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)	2.52	6.21	-45.52	2	2	1	40	179.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.11	-5.52	1	2	0	36	178.279	3	↓ MOL2 SDF SMILES Flexibase

54825165

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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	6.51	-41.36	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.63	-6.57	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54825166

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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	6.59	-42.15	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.73	-7.15	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54825167

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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	6.74	-39.25	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.88	-5.51	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54825168

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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	6.84	-38.84	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.02	-5.93	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

68890597

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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)	2.58	5.59	-30.26	2	2	1	25	198.33	3	↓ MOL2 SDF SMILES Flexibase

68890598

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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)	2.58	5.65	-30.45	2	2	1	25	198.33	3	↓ MOL2 SDF SMILES Flexibase

68890599

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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)	2.58	5.65	-30.5	2	2	1	25	198.33	3	↓ MOL2 SDF SMILES Flexibase

68890600

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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)	2.58	5.61	-30.08	2	2	1	25	198.33	3	↓ MOL2 SDF SMILES Flexibase

68948873

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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)	2.60	8.35	-33.73	1	3	0	45	225.332	5	↓ MOL2 SDF SMILES Flexibase

68948878

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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)	2.60	9.13	-33.16	1	3	0	45	225.332	5	↓ MOL2 SDF SMILES Flexibase

69078903

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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)	2.52	6.01	-45.88	1	3	1	39	260.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4	-10.59	0	3	0	37	259.415	6	↓ MOL2 SDF SMILES Flexibase

69079111

Analogs

70514124
70514597
70514607
70514608
45620303

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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)	3.10	7.62	-29.06	1	2	1	14	212.357	6	↓ MOL2 SDF SMILES Flexibase

69079121

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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)	3.37	8.28	-32.62	1	2	1	14	226.384	7	↓ MOL2 SDF SMILES Flexibase

69079137

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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)	3.17	8.37	-38.08	2	3	1	34	267.437	7	↓ MOL2 SDF SMILES Flexibase

69079321

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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	9.72	-44.77	1	2	1	28	221.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.8	-6.28	0	2	0	27	220.36	6	↓ MOL2 SDF SMILES Flexibase

69079329

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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)	3.30	7.47	-47.01	3	5	1	63	336.378	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.57	-14.22	2	5	0	61	335.37	7	↓ MOL2 SDF SMILES Flexibase

69079489

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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)	3.22	9.99	-33.08	1	3	1	25	267.437	7	↓ MOL2 SDF SMILES Flexibase

69079539

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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)	4.07	8.8	-43.42	2	4	1	57	306.474	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	6.96	-11.66	1	4	0	56	305.466	7	↓ MOL2 SDF SMILES Flexibase

69079541

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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)	4.07	8.91	-42.75	2	4	1	57	306.474	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	6.99	-12.58	1	4	0	56	305.466	7	↓ MOL2 SDF SMILES Flexibase

69237235

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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)	3.41	8.23	-111.02	4	2	2	32	254.462	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.85	-29.78	3	2	1	30	253.454	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.52	-43.41	3	2	1	31	253.454	7	↓ MOL2 SDF SMILES Flexibase

69237236

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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)	3.41	8.24	-109.09	4	2	2	32	254.462	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.61	-43.6	3	2	1	31	253.454	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.86	-29.77	3	2	1	30	253.454	7	↓ MOL2 SDF SMILES Flexibase

69237237

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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)	3.41	8.51	-110.13	4	2	2	32	254.462	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	8.2	-30.96	3	2	1	30	253.454	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.95	-42.9	3	2	1	31	253.454	7	↓ MOL2 SDF SMILES Flexibase

69237238

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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)	3.41	8.27	-110.94	4	2	2	32	254.462	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.93	-31	3	2	1	30	253.454	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.7	-43.6	3	2	1	31	253.454	7	↓ MOL2 SDF SMILES Flexibase

69237255

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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)	2.86	7.48	-110.53	4	2	2	32	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.72	-42.76	3	2	1	31	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.11	-31.12	3	2	1	30	239.427	6	↓ MOL2 SDF SMILES Flexibase

69237256

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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)	2.86	6.96	-109.44	4	2	2	32	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.87	-43.4	3	2	1	31	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.59	-29.88	3	2	1	30	239.427	6	↓ MOL2 SDF SMILES Flexibase

69237257

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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)	2.86	7.77	-109.79	4	2	2	32	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.4	-29.68	3	2	1	30	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.2	-42.89	3	2	1	31	239.427	6	↓ MOL2 SDF SMILES Flexibase

69237258

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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)	2.86	7.51	-110.21	4	2	2	32	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.13	-29.67	3	2	1	30	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.94	-43.47	3	2	1	31	239.427	6	↓ MOL2 SDF SMILES Flexibase

69237279

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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)	3.50	8.19	-113.4	4	2	2	32	268.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.84	-31.91	3	2	1	30	267.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.32	-45.44	3	2	1	31	267.481	6	↓ MOL2 SDF SMILES Flexibase

69237280

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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	8.33	-106.07	4	2	2	32	268.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.96	-30.86	3	2	1	30	267.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.91	-45.64	3	2	1	31	267.481	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144559
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 = 144559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144559&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": "144559"        

    });
</script>

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