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ZINC Item

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53298016

Analogs

60706744

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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)	3.20	6.7	-32.32	2	1	1	17	196.339	2	↓ MOL2 SDF SMILES Flexibase

53298019

Analogs

60706744
60707178
60707184
60707246
60707249

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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)	3.20	6.66	-35.67	2	1	1	17	196.339	2	↓ MOL2 SDF SMILES Flexibase

69841748

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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)	4.00	8.33	-32.19	2	1	1	17	224.393	3	↓ MOL2 SDF SMILES Flexibase

69841750

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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)	4.00	8.28	-35.66	2	1	1	17	224.393	3	↓ MOL2 SDF SMILES Flexibase

69841758

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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)	3.94	7.31	-35.57	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69841760

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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)	3.94	7.27	-36.36	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69841823

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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)	4.00	7.33	-35.17	2	1	1	17	230.784	2	↓ MOL2 SDF SMILES Flexibase

69841825

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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)	4.00	7.28	-39.3	2	1	1	17	230.784	2	↓ MOL2 SDF SMILES Flexibase

69841832

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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)	3.94	7.25	-33.6	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69841834

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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)	3.94	7.32	-29.48	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69841951

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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)	4.13	7.43	-35.2	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69841953

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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)	4.13	7.39	-39.49	2	1	1	17	275.235	2	↓ MOL2 SDF SMILES Flexibase

69842944

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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)	2.79	4.07	-36.36	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	2.87	-2.36	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69842946

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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)	2.79	4.2	-32.9	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3	-1.83	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69842947

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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)	2.79	4.05	-32.02	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.03	-2.06	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69842949

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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)	2.79	3.9	-35.06	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3	-2.08	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843088

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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)	3.14	4.54	-35.42	3	2	1	37	291.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.37	-1.72	2	2	0	32	290.226	2	↓ MOL2 SDF SMILES Flexibase

69843090

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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)	3.14	4.11	-41.82	3	2	1	37	291.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.06	-1.81	2	2	0	32	290.226	2	↓ MOL2 SDF SMILES Flexibase

69843092

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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)	3.14	3.98	-41.69	3	2	1	37	291.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.06	-2.27	2	2	0	32	290.226	2	↓ MOL2 SDF SMILES Flexibase

69843093

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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)	3.14	4.45	-34.92	3	2	1	37	291.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.42	-2.15	2	2	0	32	290.226	2	↓ MOL2 SDF SMILES Flexibase

69843339

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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	3.81	-33	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.63	-2.13	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69843340

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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	3.38	-38.53	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.33	-2.12	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69843342

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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	3.25	-38.55	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.33	-2.39	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69843344

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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	3.72	-32.53	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.69	-2.23	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69843509

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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)	2.59	4.36	-32.83	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	3.17	-2.28	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843511

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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)	2.59	3.79	-38.57	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	2.84	-2.09	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843513

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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)	2.59	3.76	-38.94	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	2.88	-2.57	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843515

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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)	2.59	4.17	-32.07	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	3.4	-2.39	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843553

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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)	2.43	4.65	-32.74	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.48	-2.27	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843555

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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)	2.43	4.21	-38.43	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.17	-2.31	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843557

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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)	2.43	4.08	-38.54	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.16	-2.65	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843558

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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)	2.43	4.56	-32.38	3	2	1	37	226.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.52	-2.49	2	2	0	32	225.357	2	↓ MOL2 SDF SMILES Flexibase

69843790

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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)	3.01	4.44	-35.37	3	2	1	37	246.783	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	3.26	-1.72	2	2	0	32	245.775	2	↓ MOL2 SDF SMILES Flexibase

69843791

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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)	3.01	4	-41.68	3	2	1	37	246.783	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	2.96	-1.77	2	2	0	32	245.775	2	↓ MOL2 SDF SMILES Flexibase

69843794

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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)	3.01	3.88	-41.61	3	2	1	37	246.783	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	2.95	-2.23	2	2	0	32	245.775	2	↓ MOL2 SDF SMILES Flexibase

69843795

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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)	3.01	4.35	-34.94	3	2	1	37	246.783	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	3.32	-2.13	2	2	0	32	245.775	2	↓ MOL2 SDF SMILES Flexibase

69843964

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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)	3.00	5.44	-32.79	3	2	1	37	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.27	-2.04	2	2	0	32	239.384	3	↓ MOL2 SDF SMILES Flexibase

69843966

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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)	3.00	5	-38.38	3	2	1	37	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	3.95	-2.07	2	2	0	32	239.384	3	↓ MOL2 SDF SMILES Flexibase

69843971

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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)	3.00	4.87	-38.42	3	2	1	37	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	3.95	-2.48	2	2	0	32	239.384	3	↓ MOL2 SDF SMILES Flexibase

69843972

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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)	3.00	5.34	-32.29	3	2	1	37	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.3	-2.28	2	2	0	32	239.384	3	↓ MOL2 SDF SMILES Flexibase

69844481

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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	4.73	-32.56	3	2	1	37	240.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	3.55	-1.8	2	2	0	32	239.384	2	↓ MOL2 SDF SMILES Flexibase

69844483

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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	4.43	-36.72	3	2	1	37	240.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	3.23	-2.27	2	2	0	32	239.384	2	↓ MOL2 SDF SMILES Flexibase

69844485

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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	4.4	-35.16	3	2	1	37	240.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	3.38	-1.92	2	2	0	32	239.384	2	↓ MOL2 SDF SMILES Flexibase

69844487

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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	4.89	-32.24	3	2	1	37	240.392	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	4.12	-1.93	2	2	0	32	239.384	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38737
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 = 38737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38737&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": "38737"        

    });
</script>

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