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ZINC Item

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50906151

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	6.64	-35.93	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

50906153

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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)	2.74	6.6	-35.8	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

50906475

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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)	3.07	7.33	-33.89	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

50906476

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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)	3.07	6.8	-36.63	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

50906478

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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)	3.07	6.91	-36.56	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

50906480

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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)	3.07	7.28	-34.08	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

35624162

Analogs

42471051
42471053
42471056
42471058

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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)	0.10	1.23	-38.92	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	-0.03	-9.21	2	4	0	53	212.293	1	↓ MOL2 SDF SMILES Flexibase

35624163

Analogs

42471051
42471053
42471056
42471058

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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)	0.10	1.24	-38.95	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.01	-9.89	2	4	0	53	212.293	1	↓ MOL2 SDF SMILES Flexibase

35624165

Analogs

42471051
42471053
42471056
42471058

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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)	0.10	1.25	-39.31	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	-0.03	-9.17	2	4	0	53	212.293	1	↓ MOL2 SDF SMILES Flexibase

35624167

Analogs

42471051
42471053
42471056
42471058

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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)	0.10	1.27	-39.02	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.02	-9.9	2	4	0	53	212.293	1	↓ MOL2 SDF SMILES Flexibase

36135430

Analogs

37809414
37809415
37809714
37809715
37821382

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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)	0.61	3.27	-34.29	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.09	-6.5	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

36135431

Analogs

37809414
37809415
37809714
37809715
37821382

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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)	0.61	3.23	-35.5	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.1	-6.94	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

36135432

Analogs

37809414
37809415
37809714
37809715
37821382

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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)	0.61	3.32	-35.78	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.01	-5.95	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

36135434

Analogs

37809414
37809415
37809714
37809715
37821382

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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)	0.61	3.36	-34.85	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.04	-6.56	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

36136365

Analogs

37810367
37810368
37818998
37818999
37819439

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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)	0.22	2.8	-41.53	3	5	1	66	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	1.56	-13.38	2	5	0	61	253.346	2	↓ MOL2 SDF SMILES Flexibase

36136366

Analogs

37810367
37810368
37818998
37818999
37819439

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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)	0.22	2.76	-45.27	3	5	1	66	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	1.52	-12.44	2	5	0	61	253.346	2	↓ MOL2 SDF SMILES Flexibase

37083406

Analogs

19514194
4287477

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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	5.78	-34.97	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.54	-6.4	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

37083407

Analogs

19514194
4287477

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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	5.78	-34.91	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.58	-6.23	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

37083408

Analogs

19514194
4287477

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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	5.75	-34.74	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.56	-5.77	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

37083409

Analogs

19514194
4287477

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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	5.75	-34.7	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.57	-5.6	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

37083603

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	6.47	-33.06	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.29	-6.2	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

37083604

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	6.49	-32.99	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.33	-6.12	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

37083605

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	6.1	-35.68	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.91	-4.9	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

37083606

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	6.04	-35.65	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.91	-4.76	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

13793975

Analogs

36793491
37861385
37861386

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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)	0.87	4.14	-11.31	0	5	0	58	274.386	2	↓ MOL2 SDF SMILES Flexibase

13793978

Analogs

36793491
37861385
37861386

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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)	0.87	4.12	-11.3	0	5	0	58	274.386	2	↓ MOL2 SDF SMILES Flexibase

62843017

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	5.43	-66.09	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.18	-48.54	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62843018

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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)	0.61	5.4	-65.01	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.16	-49.39	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62845403

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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	5.88	-64.76	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	4.64	-47.55	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62845404

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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	5.84	-64.41	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	4.59	-46.87	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62845510

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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)	1.50	6.65	-65.15	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.4	-47.87	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62845511

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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)	1.50	6.65	-64.12	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.41	-48.98	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62870511

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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)	0.61	5.88	-54.36	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.62	-53.44	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62870512

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	5.85	-71.53	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.6	-53.44	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62870513

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	5.85	-71.4	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.59	-52.84	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62870514

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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)	0.61	5.82	-54.31	2	5	0	77	254.33	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	4.56	-53	1	5	-1	72	253.322	2	↓ MOL2 SDF SMILES Flexibase

62870939

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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)	0.94	6.38	-53.39	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.13	-52.83	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62870940

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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)	0.94	6.32	-70.5	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.06	-52.81	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62870941

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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)	0.94	6.35	-70.68	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.1	-52.19	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62870942

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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)	0.94	6.28	-53.11	2	5	0	77	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.02	-52.41	1	5	-1	72	267.349	3	↓ MOL2 SDF SMILES Flexibase

62871331

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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)	1.50	7.13	-53.71	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.88	-53.42	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62871332

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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)	1.50	7.08	-71.36	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.83	-53.41	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62871333

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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)	1.50	7.1	-71.57	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.85	-52.77	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62871334

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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)	1.50	7.04	-53.55	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.79	-53.04	1	5	-1	72	281.376	4	↓ MOL2 SDF SMILES Flexibase

62957875

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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)	2.24	5.99	-35.74	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.75	-7.06	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

62957876

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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)	2.24	5.95	-35.83	2	3	1	37	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.71	-6.49	1	3	0	32	238.375	2	↓ MOL2 SDF SMILES Flexibase

62958096

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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)	2.57	6.42	-35.82	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.22	-6.95	1	3	0	32	252.402	3	↓ MOL2 SDF SMILES Flexibase

62958097

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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)	2.57	6.42	-35.78	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.18	-6.25	1	3	0	32	252.402	3	↓ MOL2 SDF SMILES Flexibase

62959597

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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)	2.57	6.68	-33.9	2	3	1	37	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.5	-6.97	1	3	0	32	252.402	2	↓ MOL2 SDF SMILES Flexibase

62959598

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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)	2.57	6.15	-36.57	2	3	1	37	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.07	-5.52	1	3	0	32	252.402	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16629
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 = 16629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16629&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": "16629"        

    });
</script>

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