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ZINC Item

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36968836

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)	3.35	9.2	-43.08	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.5	-13.69	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

36968838

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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)	3.35	9.4	-37.35	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.38	-13.64	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

36968840

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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)	3.35	9.42	-37.39	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.44	-12.79	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

36968842

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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)	3.35	9.17	-42.94	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.18	-13.4	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

36968928

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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)	3.65	9.18	-47.07	2	4	1	47	307.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.17	-15.31	1	4	0	42	306.822	4	↓ MOL2 SDF SMILES Flexibase

36968930

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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)	3.65	8.95	-44.62	2	4	1	47	307.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.21	-14.27	1	4	0	42	306.822	4	↓ MOL2 SDF SMILES Flexibase

36968932

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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)	3.65	8.96	-44.79	2	4	1	47	307.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.1	-13.41	1	4	0	42	306.822	4	↓ MOL2 SDF SMILES Flexibase

36968934

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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)	3.65	9.18	-47.04	2	4	1	47	307.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.07	-15.19	1	4	0	42	306.822	4	↓ MOL2 SDF SMILES Flexibase

36968979

Analogs

41203855
41203858
41203861
41203864

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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	9.16	-41.92	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	8.41	-14.26	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

36968981

Analogs

41203855
41203858
41203861
41203864

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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	9.39	-43.18	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	8.38	-15.21	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

36968983

Analogs

41203855
41203858
41203861
41203864

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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	9.39	-43.16	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	8.27	-15.17	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

36968985

Analogs

41203855
41203858
41203861
41203864

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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	9.17	-42.13	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	8.31	-13.53	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

36969023

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)	2.85	8.56	-43.3	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.55	-14.96	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

36969025

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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)	2.85	8.32	-42.17	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.58	-14.04	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

36969027

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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)	2.85	8.33	-42.32	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.48	-13.36	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

36969029

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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)	2.85	8.56	-43.32	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.45	-14.9	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

70090069

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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)	2.66	8.79	-49.11	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.6	-13.32	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

70090070

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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)	2.66	8.78	-48.27	2	4	1	47	273.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.57	-13.29	1	4	0	42	272.377	4	↓ MOL2 SDF SMILES Flexibase

70090615

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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)	3.22	8.86	-41.65	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.13	-14.33	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

70090616

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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)	3.22	9.08	-43.05	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.06	-15.2	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

70090617

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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)	3.22	9.1	-43.05	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	7.98	-15.22	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

70090618

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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)	3.22	8.85	-41.64	2	4	1	47	287.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.03	-13.55	1	4	0	42	286.404	4	↓ MOL2 SDF SMILES Flexibase

41203117

Analogs

41203120
20185640
20185642

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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)	3.08	9.89	-49.28	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	8.69	-13.11	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

41203120

Analogs

41203117
20185640
20185642

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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)	3.08	9.89	-48.36	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	8.66	-13.26	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

41203855

Analogs

41203858
41203861
41203864
36968979
36968981

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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	-41.98	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.2	-14.1	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

41203858

Analogs

41203861
41203864
41203855
36968979
36968981

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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	10.18	-43.17	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.16	-15.01	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

41203861

Analogs

41203864
41203855
41203858
36968979
36968981

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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	10.18	-43.17	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.06	-15.03	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

41203864

Analogs

41203855
41203858
41203861
36968979
36968981

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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	9.96	-42.05	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.1	-13.35	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

37235829

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)	3.03	9.61	-47.72	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.3	-12.58	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

37235831

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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)	3.03	9.59	-41.57	2	4	1	47	287.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.21	-12.9	1	4	0	42	286.404	5	↓ MOL2 SDF SMILES Flexibase

37235890

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)	3.02	7.54	-12.9	1	4	0	42	337.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.77	-47.95	2	4	1	47	338.254	4	↓ MOL2 SDF SMILES Flexibase

37235892

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)	3.02	7.58	-11.89	1	4	0	42	337.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.78	-46.41	2	4	1	47	338.254	4	↓ MOL2 SDF SMILES Flexibase

37281374

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)	3.59	9.68	-42.28	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.92	-12.99	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

37281376

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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)	3.59	10.04	-36.9	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.89	-12.98	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

37281379

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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)	3.59	9.76	-38.29	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.13	-12.81	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

37281381

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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)	3.59	9.77	-41.36	2	4	1	47	301.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.88	-14.24	1	4	0	42	300.431	5	↓ MOL2 SDF SMILES Flexibase

37281424

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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)	3.58	8.04	-13.47	1	4	0	42	351.273	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.06	-41.65	2	4	1	47	352.281	4	↓ MOL2 SDF SMILES Flexibase

37281426

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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)	3.58	8.1	-12.29	1	4	0	42	351.273	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.85	-44.28	2	4	1	47	352.281	4	↓ MOL2 SDF SMILES Flexibase

37281428

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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)	3.58	8.01	-11.83	1	4	0	42	351.273	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.84	-44.48	2	4	1	47	352.281	4	↓ MOL2 SDF SMILES Flexibase

37281430

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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)	3.58	7.97	-13.61	1	4	0	42	351.273	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.07	-41.72	2	4	1	47	352.281	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92302
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 = 92302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92302&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": "92302"        

    });
</script>

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