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ZINC Item

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35368192

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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	9.67	-113.12	3	5	2	67	299.802	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.84	-4.73	1	5	0	61	297.786	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.23	-46.61	2	5	1	66	298.794	7	↓ MOL2 SDF SMILES Flexibase

35625266

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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)	3.64	9.94	-35.07	2	2	1	16	316.296	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.22	-40.82	2	2	1	20	316.296	7	↓ MOL2 SDF SMILES Flexibase

35625268

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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)	3.64	9.72	-35.48	2	2	1	16	316.296	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.28	-40.82	2	2	1	20	316.296	7	↓ MOL2 SDF SMILES Flexibase

35628827

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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)	3.12	6.05	-35.11	3	3	1	37	263.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	4.6	-39.03	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

35628828

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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)	3.12	5.95	-35.35	3	3	1	37	263.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	4.62	-40.4	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

20128900

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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)	3.02	8.41	-33.51	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.21	-41.02	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

20128902

Analogs

37997537
37997538

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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)	3.10	7.67	-33.6	2	2	1	16	316.238	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.08	-106.02	3	2	2	21	317.246	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.56	-41.14	2	2	1	20	316.238	6	↓ MOL2 SDF SMILES Flexibase

20128903

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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)	1.72	4.29	-35.16	3	3	1	37	235.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.81	-66.51	2	3	0	43	234.343	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.02	-45.18	3	3	1	40	235.351	6	↓ MOL2 SDF SMILES Flexibase

20128904

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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)	2.83	7.47	-33.02	2	2	1	16	253.797	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.88	-101.61	3	2	2	21	254.805	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.36	-37.82	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

20128906

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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	7.55	-33.43	2	3	1	20	262.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.28	-41.16	2	3	1	23	262.421	7	↓ MOL2 SDF SMILES Flexibase

20128907

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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)	3.01	7.76	-34.21	2	2	1	16	298.248	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.52	-46.21	2	2	1	20	298.248	6	↓ MOL2 SDF SMILES Flexibase

20128908

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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)	2.88	7.66	-34.17	2	2	1	16	253.797	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.41	-46.02	2	2	1	20	253.797	6	↓ MOL2 SDF SMILES Flexibase

20128909

Analogs

37859737
37859738

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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)	1.54	4.27	-37.58	3	4	1	46	265.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.95	-70.54	2	4	0	52	264.369	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.02	-49.41	3	4	1	49	265.377	7	↓ MOL2 SDF SMILES Flexibase

20128910

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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)	2.36	7.21	-35.06	2	2	1	16	237.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	5.96	-47.12	2	2	1	20	237.342	6	↓ MOL2 SDF SMILES Flexibase

20128911

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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)	2.99	7.61	-34.52	2	2	1	16	298.248	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	9.03	-110.4	3	2	2	21	299.256	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.51	-44.65	2	2	1	20	298.248	6	↓ MOL2 SDF SMILES Flexibase

20128912

Analogs

37859737
37859738

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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	6.34	-38.1	2	4	1	35	279.404	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.13	-48.8	2	4	1	38	279.404	8	↓ MOL2 SDF SMILES Flexibase

20128913

Analogs

37859719
37859720

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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)	2.26	6.44	-34.82	2	3	1	26	249.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.21	-44.44	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

20128914

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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)	2.24	5.77	-34.58	2	4	1	35	279.404	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	4.63	-40.18	2	4	1	38	279.404	8	↓ MOL2 SDF SMILES Flexibase

20128915

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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	7.08	-36.43	2	2	1	16	255.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.54	-109.22	3	2	2	21	256.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.01	-43.68	2	2	1	20	255.332	6	↓ MOL2 SDF SMILES Flexibase

20128916

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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)	2.81	6.72	-36.54	2	3	1	26	285.358	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.47	-46.31	2	3	1	29	285.358	8	↓ MOL2 SDF SMILES Flexibase

20128917

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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)	3.05	8	-32.96	2	2	1	16	287.349	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.48	-3.29	1	2	0	15	286.341	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.41	-100.02	3	2	2	21	288.357	7	↓ MOL2 SDF SMILES Flexibase

20128918

Analogs

37859785
37859786

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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)	2.23	6.44	-34.48	2	3	1	26	249.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.21	-42.61	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

20128919

Analogs

37859799
37859800

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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	7.98	-35.45	2	2	1	16	287.349	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.41	-113.31	3	2	2	21	288.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.88	-47.2	2	2	1	20	287.349	7	↓ MOL2 SDF SMILES Flexibase

20128920

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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)	2.58	7.41	-32.74	2	3	1	26	263.405	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	6.24	-36.88	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

20128921

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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)	2.63	7.36	-34.72	2	3	1	26	263.405	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	6.13	-44.38	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

20128922

Analogs

37863328
37863329

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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)	2.34	7.21	-34.86	2	2	1	16	237.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.96	-45.58	2	2	1	20	237.342	6	↓ MOL2 SDF SMILES Flexibase

20128923

Analogs

37859743
37859744

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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	6.48	-32.94	2	3	1	26	249.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	5.32	-37.26	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

20128924

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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)	2.50	4.91	-38.13	3	4	1	46	344.273	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.6	-64.8	2	4	0	52	343.265	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.83	-64.85	2	4	0	49	343.265	7	↓ MOL2 SDF SMILES Flexibase

20128925

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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	7.75	-33.5	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.55	-41.05	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

20128926

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)	2.65	7.82	-32.86	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.56	-41.2	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

20128927

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)	1.92	5.19	-37.51	3	4	1	46	279.404	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	3.93	-49.38	3	4	1	49	279.404	8	↓ MOL2 SDF SMILES Flexibase

20128928

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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)	2.62	7.81	-32.94	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.55	-41.34	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

20128929

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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	8.58	-32.69	2	2	1	16	247.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.33	-41.22	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

20128930

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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	7.05	-33.71	2	2	1	16	255.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.54	-3.78	1	2	0	15	254.324	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.48	-99.38	3	2	2	21	256.34	6	↓ MOL2 SDF SMILES Flexibase

20128931

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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)	2.46	7.11	-38.15	2	2	1	16	255.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.54	-119.21	3	2	2	21	256.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.01	-52.2	2	2	1	20	255.332	6	↓ MOL2 SDF SMILES Flexibase

20128932

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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)	1.54	4.28	-37.16	3	4	1	46	265.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.96	-62.7	2	4	0	52	264.369	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.02	-50.81	3	4	1	49	265.377	7	↓ MOL2 SDF SMILES Flexibase

20128958

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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)	1.42	6.05	-39.44	3	4	1	46	276.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.79	-49.57	3	4	1	49	276.404	7	↓ MOL2 SDF SMILES Flexibase

20128964

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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)	1.23	2.21	-37.64	4	4	1	57	251.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.85	-74.03	3	4	0	63	250.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	1.05	-49.56	4	4	1	60	251.35	6	↓ MOL2 SDF SMILES Flexibase

20128971

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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)	0.99	4.55	-43.57	4	5	1	69	292.403	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.28	-56.33	4	5	1	72	292.403	9	↓ MOL2 SDF SMILES Flexibase

20128976

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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)	3.10	7.99	-36.61	2	2	1	16	287.349	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.42	-116.06	3	2	2	21	288.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.89	-49.12	2	2	1	20	287.349	7	↓ MOL2 SDF SMILES Flexibase

20128977

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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)	1.93	7.38	-39.11	2	3	1	40	244.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.8	-118.37	3	3	2	45	245.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.28	-51.46	2	3	1	44	244.362	6	↓ MOL2 SDF SMILES Flexibase

20128980

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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)	2.14	4.39	-34.79	3	3	1	37	235.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	3.91	-34.19	2	3	0	43	234.343	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	3.39	-47.44	3	3	1	40	235.351	6	↓ MOL2 SDF SMILES Flexibase

20128982

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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)	1.64	1.47	-35.62	4	4	1	57	251.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	1.02	-35.83	3	4	0	63	250.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	0.24	-42.94	4	4	1	60	251.35	6	↓ MOL2 SDF SMILES Flexibase

20128985

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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)	3.57	8.64	-34.76	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.28	-44.63	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128986

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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)	3.57	8.63	-33.87	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.27	-44.78	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128987

Analogs

37859663
37859665
37859666

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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)	2.76	8.01	-33.46	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.65	-39.98	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

20128988

Analogs

37859663
37859665
37859666

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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)	2.76	8	-32.55	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.65	-40.13	2	2	1	20	233.379	6	↓ MOL2 SDF SMILES Flexibase

20128989

Analogs

37984607
37984608
37984609
37984610

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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)	3.54	8.63	-34.64	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.27	-44.07	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128990

Analogs

37984607
37984608
37984609
37984610

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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)	3.54	8.62	-33.79	2	2	1	16	312.275	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.27	-41.81	2	2	1	20	312.275	6	↓ MOL2 SDF SMILES Flexibase

20128991

Analogs

22146045
22146049
37859663
37859665
37859666

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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)	3.21	8.69	-33.44	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.33	-40.02	2	2	1	20	247.406	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16008
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 = 16008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16008&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": "16008"        

    });
</script>

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