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ZINC Item

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71496430

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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)	-0.19	1.31	-7.68	2	4	0	50	169.228	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	1.13	-49.41	3	4	1	51	170.236	1	↓ MOL2 SDF SMILES Flexibase

36532820

Analogs

36532822
36532824
36532826
37835059
37835060

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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	6.45	-52.47	0	7	-1	90	297.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.53	-15.94	1	7	0	87	298.339	4	↓ MOL2 SDF SMILES Flexibase

36532822

Analogs

36532824
36532826
36532820
34926394

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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	6.56	-49.15	0	7	-1	90	297.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.57	-11.54	1	7	0	87	298.339	4	↓ MOL2 SDF SMILES Flexibase

36532824

Analogs

36532826
36532820
36532822

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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	6.56	-49.13	0	7	-1	90	297.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.57	-11.31	1	7	0	87	298.339	4	↓ MOL2 SDF SMILES Flexibase

36532826

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36532820
36532822

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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	6.48	-54.41	0	7	-1	90	297.331	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.53	-16.23	1	7	0	87	298.339	4	↓ MOL2 SDF SMILES Flexibase

62566425

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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)	0.51	3.47	-45.97	2	3	1	37	169.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.23	-7.64	1	3	0	32	168.24	1	↓ MOL2 SDF SMILES Flexibase

62566427

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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)	0.51	3.46	-46.23	2	3	1	37	169.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.22	-7.73	1	3	0	32	168.24	1	↓ MOL2 SDF SMILES Flexibase

62566867

Analogs

13139388

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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)	0.84	4.23	-45.14	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	2.95	-7.56	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

62566868

Analogs

13139388

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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)	0.84	4.02	-45.1	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	2.78	-6.3	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

62566870

Analogs

13139388

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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)	0.84	4.05	-44.56	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	2.8	-6.19	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

62566872

Analogs

13139388

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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)	0.84	4.23	-44.92	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.07	-7.31	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

62566876

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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)	0.64	4.06	-48.34	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	2.7	-6.75	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

54714368

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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)	1.10	5.86	-10.31	0	4	0	41	258.749	3	↓ MOL2 SDF SMILES Flexibase

54714369

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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)	1.10	5.89	-9.84	0	4	0	41	258.749	3	↓ MOL2 SDF SMILES Flexibase

62611614

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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)	2.15	6.13	-45.35	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.89	-5.73	1	3	0	32	224.348	3	↓ MOL2 SDF SMILES Flexibase

62611617

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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)	2.15	6.32	-45.48	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.17	-6.89	1	3	0	32	224.348	3	↓ MOL2 SDF SMILES Flexibase

58344655

Analogs

37805278

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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)	0.53	5.08	-14.17	0	5	0	44	267.373	5	↓ MOL2 SDF SMILES Flexibase

61294672

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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)	-0.17	4.92	-48.79	2	5	1	57	254.354	5	↓ MOL2 SDF SMILES Flexibase

61294677

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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)	0.72	4.94	-51.17	2	5	1	57	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.81	-9.29	1	5	0	53	267.373	4	↓ MOL2 SDF SMILES Flexibase

61317097

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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	4.12	-53.4	2	5	1	57	254.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.97	-12.06	1	5	0	53	253.346	3	↓ MOL2 SDF SMILES Flexibase

61490313

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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)	1.35	6.1	-13.02	0	4	0	41	303.2	3	↓ MOL2 SDF SMILES Flexibase

61490314

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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)	1.35	6.11	-10.21	0	4	0	41	303.2	3	↓ MOL2 SDF SMILES Flexibase

68912622

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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)	0.49	3.49	-48.15	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.18	-6.7	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

68912627

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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)	0.49	4.1	-47.73	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.78	-6.41	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

68912632

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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)	0.49	4.13	-46.85	2	3	1	37	183.275	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.77	-6.38	1	3	0	32	182.267	1	↓ MOL2 SDF SMILES Flexibase

68913419

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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)	1.10	4.22	-46.7	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	2.91	-5.98	1	3	0	32	196.294	1	↓ MOL2 SDF SMILES Flexibase

68913423

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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)	1.10	4.21	-47.92	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	2.89	-6.78	1	3	0	32	196.294	1	↓ MOL2 SDF SMILES Flexibase

68913427

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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)	1.10	4.2	-48.44	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	2.89	-6.93	1	3	0	32	196.294	1	↓ MOL2 SDF SMILES Flexibase

68913431

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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)	1.10	4.21	-47.19	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	2.9	-6.12	1	3	0	32	196.294	1	↓ MOL2 SDF SMILES Flexibase

52553748

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37811692
37811693
37811700
37811701
37818174

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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)	0.63	1.88	-14.06	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

52553750

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37811692
37811693
37811700
37811701
37818166

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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)	0.63	1.87	-14.49	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

52553752

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37811692
37811693
37811700
37811701
37818166

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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)	0.63	1.85	-14.46	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

52553754

Analogs

37811700
37811701
37818166
37818167
37818174

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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)	0.63	1.9	-13.77	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

55061633

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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)	0.72	6.1	-38.01	2	6	1	67	327.474	7	↓ MOL2 SDF SMILES Flexibase

55062214

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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)	0.80	6.17	-40.88	3	6	1	81	327.474	6	↓ MOL2 SDF SMILES Flexibase

55062215

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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)	0.80	6.17	-40.84	3	6	1	81	327.474	6	↓ MOL2 SDF SMILES Flexibase

55063004

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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)	1.25	6.54	-42.65	3	6	1	81	341.501	7	↓ MOL2 SDF SMILES Flexibase

55063110

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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)	1.03	5.88	-41.56	3	6	1	81	327.474	7	↓ MOL2 SDF SMILES Flexibase

55063344

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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)	0.47	5.25	-41.83	3	6	1	81	313.447	6	↓ MOL2 SDF SMILES Flexibase

55063607

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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)	0.72	5.81	-41.28	3	6	1	81	327.474	6	↓ MOL2 SDF SMILES Flexibase

55067647

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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)	1.11	7.44	-56.53	1	5	0	65	254.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.45	-53.74	0	5	-1	64	253.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.76	-42.64	2	5	1	62	255.338	4	↓ MOL2 SDF SMILES Flexibase

55067650

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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)	1.11	7.34	-64.46	1	5	0	65	254.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.48	-53.66	0	5	-1	64	253.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.76	-44.07	2	5	1	62	255.338	4	↓ MOL2 SDF SMILES Flexibase

55067652

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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)	1.11	7.38	-68.26	1	5	0	65	254.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.53	-47.28	0	5	-1	64	253.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.39	-42.66	2	5	1	62	255.338	4	↓ MOL2 SDF SMILES Flexibase

55067655

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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)	1.11	7.4	-66.84	1	5	0	65	254.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.57	-47.54	0	5	-1	64	253.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.42	-42.04	2	5	1	62	255.338	4	↓ MOL2 SDF SMILES Flexibase

69739912

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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)	0.14	1.29	-10.16	1	5	0	53	256.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	3.5	-46.27	2	5	1	54	257.354	6	↓ MOL2 SDF SMILES Flexibase

69739913

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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)	0.14	1.24	-11.38	1	5	0	53	256.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	3.48	-47.97	2	5	1	54	257.354	6	↓ MOL2 SDF SMILES Flexibase

65589363

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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)	1.96	4.71	-7.39	0	3	0	24	250.264	3	↓ MOL2 SDF SMILES Flexibase

65589365

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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)	1.96	4.66	-8.1	0	3	0	24	250.264	3	↓ MOL2 SDF SMILES Flexibase

65589368

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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)	1.96	4.68	-8.12	0	3	0	24	250.264	3	↓ MOL2 SDF SMILES Flexibase

65589370

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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)	1.96	4.73	-7.38	0	3	0	24	250.264	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3526
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 = 3526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3526&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": "3526"        

    });
</script>

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