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ZINC Item

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40338224

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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)	1.19	1.43	-8.9	2	5	0	67	315.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.81	-39.57	3	5	1	68	316.834	3	↓ MOL2 SDF SMILES Flexibase

40338232

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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)	1.60	1.96	-7.45	2	5	0	67	315.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.16	-42.39	3	5	1	68	316.834	3	↓ MOL2 SDF SMILES Flexibase

40338238

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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)	0.70	-1.35	-9.21	3	6	0	87	297.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	-0.59	-42.69	2	6	-1	90	296.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	0.85	-42.46	4	6	1	88	298.388	3	↓ MOL2 SDF SMILES Flexibase

40338250

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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)	1.97	2.59	-8.29	2	5	0	67	329.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.79	-42.33	3	5	1	68	330.861	3	↓ MOL2 SDF SMILES Flexibase

40338284

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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)	1.60	2.13	-7.59	2	5	0	67	315.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.51	-42.79	3	5	1	68	316.834	3	↓ MOL2 SDF SMILES Flexibase

40338298

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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)	2.20	3.03	-6.54	2	5	0	67	350.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	5.23	-41.54	3	5	1	68	351.279	3	↓ MOL2 SDF SMILES Flexibase

40338324

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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)	1.28	1.7	-9.22	2	5	0	67	333.816	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	4.06	-40.56	3	5	1	68	334.824	3	↓ MOL2 SDF SMILES Flexibase

40338328

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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)	1.73	2.24	-7.55	2	5	0	67	360.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.62	-42.75	3	5	1	68	361.285	3	↓ MOL2 SDF SMILES Flexibase

40338332

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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)	2.47	3.25	-6.27	2	5	0	67	439.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.44	-40.93	3	5	1	68	440.181	3	↓ MOL2 SDF SMILES Flexibase

40338358

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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)	1.08	1.81	-8.13	2	5	0	67	299.371	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4.01	-43.65	3	5	1	68	300.379	3	↓ MOL2 SDF SMILES Flexibase

40338360

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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)	1.60	2.26	-7.72	2	5	0	67	315.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.46	-43.33	3	5	1	68	316.834	3	↓ MOL2 SDF SMILES Flexibase

40338362

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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)	1.73	2.36	-7.59	2	5	0	67	360.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.56	-43.16	3	5	1	68	361.285	3	↓ MOL2 SDF SMILES Flexibase

40338364

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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)	1.69	1.66	-7.03	2	5	0	67	333.816	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.86	-40.71	3	5	1	68	334.824	3	↓ MOL2 SDF SMILES Flexibase

49393783

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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)	2.56	4.34	-7.75	0	4	0	41	314.838	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.52	-44.86	1	4	1	42	315.846	3	↓ MOL2 SDF SMILES Flexibase

49393789

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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)	2.56	4.61	-7.63	0	4	0	41	314.838	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.8	-42.21	1	4	1	42	315.846	3	↓ MOL2 SDF SMILES Flexibase

49393792

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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)	2.05	4.21	-8.14	0	4	0	41	298.383	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.4	-42.93	1	4	1	42	299.391	3	↓ MOL2 SDF SMILES Flexibase

49393795

Analogs

36983614

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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)	2.56	4.22	-7.4	0	4	0	41	314.838	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.6	-43.4	1	4	1	42	315.846	3	↓ MOL2 SDF SMILES Flexibase

49393799

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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)	2.54	4.19	-7.58	0	4	0	41	314.838	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.56	-42.29	1	4	1	42	315.846	3	↓ MOL2 SDF SMILES Flexibase

49393802

Analogs

37037783
37039081

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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)	2.05	3.89	-8.37	0	4	0	41	298.383	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.07	-45.63	1	4	1	42	299.391	3	↓ MOL2 SDF SMILES Flexibase

49393805

Analogs

37055499
37054509
36983619

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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)	2.25	3.81	-9.14	0	4	0	41	318.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	6.18	-40.46	1	4	1	42	319.809	3	↓ MOL2 SDF SMILES Flexibase

49393807

Analogs

36983616

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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)	2.56	4.22	-8.11	0	4	0	41	314.838	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.61	-39.06	1	4	1	42	315.846	3	↓ MOL2 SDF SMILES Flexibase

49393813

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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)	2.28	3.63	-6.72	0	4	0	41	318.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.01	-39.96	1	4	1	42	319.809	3	↓ MOL2 SDF SMILES Flexibase

49393816

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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	4.61	-6.7	0	4	0	41	392.262	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	6.8	-42.31	1	4	1	42	393.27	3	↓ MOL2 SDF SMILES Flexibase

49393817

Analogs

37039204
37039205

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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	3.64	-6.43	0	4	0	41	302.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.83	-42.76	1	4	1	42	303.354	3	↓ MOL2 SDF SMILES Flexibase

49393820

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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)	2.16	4.02	-7.65	0	4	0	41	300.811	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	6.22	-42.36	1	4	1	42	301.819	3	↓ MOL2 SDF SMILES Flexibase

49393831

Analogs

37037805
37039152
37039204
37039205

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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)	1.65	3.57	-8.19	0	4	0	41	284.356	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.76	-42.88	1	4	1	42	285.364	3	↓ MOL2 SDF SMILES Flexibase

49393834

Analogs

37037785

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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	3.63	-8	0	4	0	41	302.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.83	-44.99	1	4	1	42	303.354	3	↓ MOL2 SDF SMILES Flexibase

49393839

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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)	2.28	3.84	-7.16	0	4	0	41	318.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.2	-39.96	1	4	1	42	319.809	3	↓ MOL2 SDF SMILES Flexibase

49393844

Analogs

37037782

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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	3.39	-8.15	0	4	0	41	302.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.75	-40.86	1	4	1	42	303.354	3	↓ MOL2 SDF SMILES Flexibase

49393850

Analogs

37055393
37053137

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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	4.65	-8.34	0	4	0	41	335.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.83	-40.53	1	4	1	42	336.264	3	↓ MOL2 SDF SMILES Flexibase

49393858

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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	4.54	-5.97	0	4	0	41	335.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.73	-42.01	1	4	1	42	336.264	3	↓ MOL2 SDF SMILES Flexibase

49393861

Analogs

37055393

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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)	2.14	3.56	-8.45	0	4	0	41	300.811	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	5.94	-39.24	1	4	1	42	301.819	3	↓ MOL2 SDF SMILES Flexibase

49393863

Analogs

38292087
38292088

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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	4.09	-7.19	0	4	0	41	335.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.46	-39.94	1	4	1	42	336.264	3	↓ MOL2 SDF SMILES Flexibase

49393876

Analogs

33871538

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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)	2.28	4.07	-7.41	0	4	0	41	318.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.27	-44.11	1	4	1	42	319.809	3	↓ MOL2 SDF SMILES Flexibase

49393882

Analogs

38291265
38291266

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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)	2.19	4.02	-6.94	0	4	0	41	300.811	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.22	-42.43	1	4	1	42	301.819	3	↓ MOL2 SDF SMILES Flexibase

49393895

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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	4.01	-8.27	0	4	0	41	335.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.4	-39.91	1	4	1	42	336.264	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19445
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 = 19445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=19445&filter.purchasability=annotated

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<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": "19445"        

    });
</script>

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