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71509270

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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)	1.27	3.38	-41.52	4	3	1	56	206.244	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.97	-7.33	3	3	0	55	205.236	2	↓ MOL2 SDF SMILES Flexibase

71519582

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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)	1.95	6.53	-60.45	1	4	-1	69	215.232	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.94	-38.81	2	4	0	70	216.24	2	↓ MOL2 SDF SMILES Flexibase

71522183

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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)	1.66	5.91	-56.36	1	4	-1	69	219.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.32	-38.75	2	4	0	70	220.203	2	↓ MOL2 SDF SMILES Flexibase

71557847

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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)	2.69	7.25	-42.29	4	3	1	56	244.362	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.73	-101.66	5	3	2	58	245.37	6	↓ MOL2 SDF SMILES Flexibase

71557853

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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)	3.13	7.68	-41.99	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.28	-8.85	2	3	0	41	243.354	6	↓ MOL2 SDF SMILES Flexibase

71557866

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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)	2.97	7.63	-43.63	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.08	-104.18	4	3	2	47	245.37	6	↓ MOL2 SDF SMILES Flexibase

71559915

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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)	2.10	5.63	-45.25	3	4	1	55	246.334	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	6.08	-106.87	4	4	2	56	247.342	6	↓ MOL2 SDF SMILES Flexibase

71559917

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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)	1.76	5.27	-44.16	4	4	1	66	246.334	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	5.75	-104.3	5	4	2	67	247.342	6	↓ MOL2 SDF SMILES Flexibase

71559922

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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	5.29	-40.59	4	4	1	66	246.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.88	-7.88	3	4	0	64	245.326	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.75	-109.44	5	4	2	67	247.342	6	↓ MOL2 SDF SMILES Flexibase

71561689

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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)	0.97	2.98	-42.07	4	5	1	75	248.306	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	2.57	-10.19	3	5	0	73	247.298	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	3.44	-111.23	5	5	2	76	249.314	6	↓ MOL2 SDF SMILES Flexibase

71582889

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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)	2.77	7.09	-42.24	4	3	1	56	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.52	-97.6	5	3	2	58	259.397	6	↓ MOL2 SDF SMILES Flexibase

71582897

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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)	2.97	8.09	-43.4	3	3	1	45	258.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.54	-104.21	4	3	2	47	259.397	6	↓ MOL2 SDF SMILES Flexibase

71582905

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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)	2.77	6.66	-42.26	4	3	1	56	258.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.09	-97.8	5	3	2	58	259.397	5	↓ MOL2 SDF SMILES Flexibase

71582909

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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)	3.52	7.98	-43.45	3	3	1	45	258.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	8.43	-104.21	4	3	2	47	259.397	6	↓ MOL2 SDF SMILES Flexibase

71582911

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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)	3.52	7.98	-43.5	3	3	1	45	258.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	8.43	-104.16	4	3	2	47	259.397	6	↓ MOL2 SDF SMILES Flexibase

71585475

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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)	1.84	5.11	-44.02	4	4	1	66	260.361	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.54	-100.14	5	4	2	67	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585478

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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)	2.00	5.97	-44.03	4	4	1	66	260.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.45	-104.15	5	4	2	67	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585481

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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)	2.44	6.4	-43.34	3	4	1	55	260.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.99	-9.26	2	4	0	50	259.353	6	↓ MOL2 SDF SMILES Flexibase

71585484

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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	5.13	-40.28	4	4	1	66	260.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.72	-7.87	3	4	0	64	259.353	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	5.55	-104.83	5	4	2	67	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585549

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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	6.19	-45.49	3	4	1	55	260.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.64	-107.45	4	4	2	56	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585552

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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	6.22	-44.64	3	4	1	55	260.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.67	-101.3	4	4	2	56	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585555

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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)	2.48	6.37	-45.53	3	4	1	55	260.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.83	-107.38	4	4	2	56	261.369	6	↓ MOL2 SDF SMILES Flexibase

71585563

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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)	2.46	6.25	-45.03	3	4	1	55	260.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.7	-107.2	4	4	2	56	261.369	6	↓ MOL2 SDF SMILES Flexibase

71586269

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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	7.37	-58.21	1	5	-1	78	259.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.83	-44.4	2	5	0	79	260.293	4	↓ MOL2 SDF SMILES Flexibase

71586285

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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)	2.90	7.8	-59.44	1	5	-1	78	259.285	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.26	-46.24	2	5	0	79	260.293	6	↓ MOL2 SDF SMILES Flexibase

71587513

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	4.61	-48.94	3	5	1	64	262.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.06	-112.24	4	5	2	65	263.341	6	↓ MOL2 SDF SMILES Flexibase

71587516

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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)	1.71	4.07	-45.11	3	5	1	64	262.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	4.52	-101.63	4	5	2	65	263.341	6	↓ MOL2 SDF SMILES Flexibase

71587537

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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)	1.71	4.09	-46.64	3	5	1	64	262.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	4.54	-103.76	4	5	2	65	263.341	6	↓ MOL2 SDF SMILES Flexibase

71587542

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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)	1.06	2.8	-40.97	4	5	1	75	262.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	2.4	-10.1	3	5	0	73	261.325	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	3.25	-106.28	5	5	2	76	263.341	6	↓ MOL2 SDF SMILES Flexibase

71588484

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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)	1.36	5.5	-62.08	1	6	-1	87	261.257	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	5.95	-48.62	2	6	0	89	262.265	6	↓ MOL2 SDF SMILES Flexibase

17988287

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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	6.71	-9.05	2	4	0	58	354.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.04	-40.7	3	4	1	59	355.281	5	↓ MOL2 SDF SMILES Flexibase

17988290

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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)	3.17	6.7	-9.05	2	4	0	58	354.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.02	-40.7	3	4	1	59	355.281	5	↓ MOL2 SDF SMILES Flexibase

71595340

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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)	2.19	5.71	-47	3	4	1	55	264.324	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6.16	-111.55	4	4	2	56	265.332	6	↓ MOL2 SDF SMILES Flexibase

71596549

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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)	2.30	6.92	-63.12	1	5	-1	78	263.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.38	-51.94	2	5	0	79	264.256	4	↓ MOL2 SDF SMILES Flexibase

36155395

Analogs

6550129

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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)	0.90	4.46	-32.5	4	3	1	56	174.227	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.01	-7.62	3	3	0	55	173.219	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.07	-9.15	3	3	0	55	173.219	1	↓ MOL2 SDF SMILES Flexibase

36156986

Analogs

39132755
39320392
66112249
66112250
12404792

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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)	1.66	5.85	-38.96	4	3	1	56	196.18	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.4	-8.35	3	3	0	55	195.172	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.36	-8.23	3	3	0	55	195.172	1	↓ MOL2 SDF SMILES Flexibase

36157389

Analogs

45385199
5908688

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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)	2.71	7.96	-30.96	4	3	1	56	202.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.46	-6.6	3	3	0	55	201.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.5	-8.64	3	3	0	55	201.273	3	↓ MOL2 SDF SMILES Flexibase

36157393

Analogs

12404729

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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	7.61	-30.23	4	3	1	56	202.281	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.11	-6.26	3	3	0	55	201.273	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.24	-7.91	3	3	0	55	201.273	1	↓ MOL2 SDF SMILES Flexibase

36157484

Analogs

34087574
5880183

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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)	1.84	5.79	-28.38	4	4	1	65	204.253	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.29	-8.65	3	4	0	64	203.245	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.65	-10.93	3	4	0	64	203.245	2	↓ MOL2 SDF SMILES Flexibase

36158147

Analogs

5880183

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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)	1.55	5.1	-37.97	4	4	1	65	208.216	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.6	-9.57	3	4	0	64	207.208	2	↓ MOL2 SDF SMILES Flexibase

36159253

Analogs

5908688

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	8.06	-30.84	4	3	1	56	216.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.56	-6.49	3	3	0	55	215.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.61	-8.55	3	3	0	55	215.3	2	↓ MOL2 SDF SMILES Flexibase

36159258

Analogs

45385199

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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)	3.27	8.74	-30.9	4	3	1	56	216.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	8.24	-6.53	3	3	0	55	215.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	8.28	-8.62	3	3	0	55	215.3	4	↓ MOL2 SDF SMILES Flexibase

36159262

Analogs

45385199

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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)	2.70	8.42	-30.64	4	3	1	56	216.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.93	-6.53	3	3	0	55	215.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.97	-8.49	3	3	0	55	215.3	3	↓ MOL2 SDF SMILES Flexibase

36159912

Analogs

22130286
19091532

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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)	1.44	4.41	-29.42	4	5	1	74	220.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.91	-9.41	3	5	0	73	219.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.25	-11.23	3	5	0	73	219.244	3	↓ MOL2 SDF SMILES Flexibase

12404725

Analogs

32256916
36159253
39236050
5908671

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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)	1.40	5.23	-7.14	3	3	0	55	159.192	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.72	-31.5	4	3	1	56	160.2	1	↓ MOL2 SDF SMILES Flexibase

12404729

Analogs

36157389
36157393
36159253
39236050

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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)	1.85	5.91	-7.14	3	3	0	55	173.219	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.4	-31.48	4	3	1	56	174.227	1	↓ MOL2 SDF SMILES Flexibase

12404792

Analogs

31891133
36156986

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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)	1.57	5.3	-7.43	3	3	0	55	177.182	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.79	-35.59	4	3	1	56	178.19	1	↓ MOL2 SDF SMILES Flexibase

12404793

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5907895

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50117-2-O	Pseudomonas Aeruginosa (cluster #2 Of 2), Other	Other	3200	0.59	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50117	Z50117	Pseudomonas Aeruginosa	3200	0.59	Functional ≤ 10μM

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	-2.54	-6.84	3	3	0	55	238.088	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	-2.28	-35.03	4	3	1	56	239.096	1	↓ MOL2 SDF SMILES Flexibase

12404795

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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)	1.95	-1.35	-8.74	2	4	0	58	280.125	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	-1.09	-37.64	3	4	1	59	281.133	2	↓ MOL2 SDF SMILES Flexibase

36870893

Analogs

44651834

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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)	1.78	3.84	-51.59	4	3	1	56	242.224	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.45	-7.81	3	3	0	55	241.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.42	-6.45	3	3	0	55	241.216	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26468
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 = 26468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26468&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": "26468"        

    });
</script>

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