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ZINC Item

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55073159

Analogs

39952350
39952345

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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)	3.38	12.11	-76.84	2	4	1	49	319.469	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	10.23	-34.55	1	4	0	48	318.461	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	10.66	-49.18	1	4	0	48	318.461	7	↓ MOL2 SDF SMILES Flexibase

55099070

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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)	3.77	12.09	-146.47	2	4	1	49	319.469	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	10.02	-72.15	1	4	0	48	318.461	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	10.15	-74.79	1	4	0	48	318.461	7	↓ MOL2 SDF SMILES Flexibase

40443688

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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	8.02	-40.67	2	3	1	40	258.389	5	↓ MOL2 SDF SMILES Flexibase

40443690

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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	9.21	-121.53	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.85	-35.48	2	3	1	26	277.432	7	↓ MOL2 SDF SMILES Flexibase

40443691

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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)	3.85	10.01	-121.62	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.65	-35.31	2	3	1	26	291.459	8	↓ MOL2 SDF SMILES Flexibase

40443692

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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	7.71	-34.42	2	2	1	16	269.359	5	↓ MOL2 SDF SMILES Flexibase

40443693

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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)	3.74	9.83	-124.02	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.47	-35.86	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40443694

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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	5.78	-132.42	5	4	2	64	277.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.42	-41.4	4	4	1	60	276.404	6	↓ MOL2 SDF SMILES Flexibase

40445382

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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	8.99	-127.38	3	4	2	54	289.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.63	-40.28	2	4	1	49	288.415	7	↓ MOL2 SDF SMILES Flexibase

40767110

Analogs

40767113

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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)	4.31	10.22	-126.26	3	2	2	21	327.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.12	-35.84	2	2	1	16	326.302	5	↓ MOL2 SDF SMILES Flexibase

40767113

Analogs

40767110

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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)	4.31	10.25	-123.52	3	2	2	21	327.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.15	-35.78	2	2	1	16	326.302	5	↓ MOL2 SDF SMILES Flexibase

40767114

Analogs

40767116

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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)	4.18	10.11	-125.97	3	2	2	21	282.859	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.02	-35.81	2	2	1	16	281.851	5	↓ MOL2 SDF SMILES Flexibase

40767116

Analogs

40767114

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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)	4.18	10.14	-123.22	3	2	2	21	282.859	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.05	-35.76	2	2	1	16	281.851	5	↓ MOL2 SDF SMILES Flexibase

40767122

Analogs

40767125

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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)	3.73	8.82	-31.84	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767125

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40767122

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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)	3.73	8.6	-33.1	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767140

Analogs

40767143

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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	7.51	-118.17	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.27	-36	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase

40767143

Analogs

40767140

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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	7.48	-119.27	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.28	-37.86	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase

40767154

Analogs

40767158

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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)	3.93	9.85	-120.4	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.76	-35.79	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767158

Analogs

40767154

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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)	3.93	9.82	-123.08	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.72	-35.79	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767167

Analogs

40767170

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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)	3.75	9.72	-134.31	3	2	2	21	284.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	8.62	-39.91	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767170

Analogs

40767167

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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)	3.75	9.71	-134.03	3	2	2	21	284.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	8.64	-41.11	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767185

Analogs

40767189

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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)	3.04	7.52	-117.62	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.65	-35.67	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase

40767189

Analogs

40767185

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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)	3.04	7.54	-118.41	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.54	-36.61	3	3	1	37	277.432	6	↓ MOL2 SDF SMILES Flexibase

40767192

Analogs

40767195

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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)	3.88	9.94	-118.35	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.96	-35.14	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767195

Analogs

40767192

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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)	3.88	9.97	-118.93	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.85	-34.54	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767208

Analogs

40767211

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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)	3.16	9.66	-115.95	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.43	-35.02	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767211

Analogs

40767208

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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)	3.16	9.63	-118.71	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.43	-37.4	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

40767217

Analogs

40767220

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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)	4.15	10.14	-122.41	3	2	2	21	282.859	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.02	-34.3	2	2	1	16	281.851	5	↓ MOL2 SDF SMILES Flexibase

40767220

Analogs

40767217

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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)	4.15	10.13	-122.39	3	2	2	21	282.859	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.04	-35.6	2	2	1	16	281.851	5	↓ MOL2 SDF SMILES Flexibase

40767226

Analogs

40767229

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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)	2.94	4.11	-120.73	5	4	2	61	280.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	2.97	-36.04	4	4	1	57	279.404	5	↓ MOL2 SDF SMILES Flexibase

40767229

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40767226

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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)	2.94	4	-124.27	5	4	2	61	280.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	3.02	-38.41	4	4	1	57	279.404	5	↓ MOL2 SDF SMILES Flexibase

40767237

Analogs

40767240

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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)	3.75	8.7	-34.25	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767240

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40767237

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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)	3.75	8.78	-35.12	2	2	1	16	283.386	5	↓ MOL2 SDF SMILES Flexibase

40767249

Analogs

40767251

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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	6.74	-124.8	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	5.64	-36.91	3	3	1	37	263.405	5	↓ MOL2 SDF SMILES Flexibase

40767251

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40767249

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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	6.76	-121.27	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	5.66	-36.38	3	3	1	37	263.405	5	↓ MOL2 SDF SMILES Flexibase

40767253

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40767256

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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)	3.47	6.22	-120.17	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.1	-35.57	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

40767256

Analogs

40767253

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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)	3.47	6.15	-121.91	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.17	-37.46	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

40767265

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40767268

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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)	3.90	10.12	-121.53	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.12	-35.39	2	2	1	16	261.433	5	↓ MOL2 SDF SMILES Flexibase

40767268

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40767265

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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)	3.90	10.15	-122.14	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.04	-34.72	2	2	1	16	261.433	5	↓ MOL2 SDF SMILES Flexibase

40767272

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40767275

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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)	2.84	6.77	-126.62	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.65	-38.34	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

40767275

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40767272

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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)	2.84	6.75	-125.79	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.65	-39.25	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

40767277

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40767279

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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)	3.25	8.89	-40.41	2	3	1	40	272.416	5	↓ MOL2 SDF SMILES Flexibase

40767279

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40767277

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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)	3.25	8.91	-40.17	2	3	1	40	272.416	5	↓ MOL2 SDF SMILES Flexibase

40767314

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40767316

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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)	3.93	9.72	-116.72	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.71	-34.48	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

40767316

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40767314

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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)	3.93	9.74	-116.88	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.61	-33.73	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

40767328

Analogs

40767330
40767027
40767030

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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)	3.95	10.3	-117.24	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.2	-33.84	2	2	1	16	261.433	5	↓ MOL2 SDF SMILES Flexibase

40767330

Analogs

40767027
40767030
40767328

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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)	3.95	10.27	-119.93	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	9.17	-33.88	2	2	1	16	261.433	5	↓ MOL2 SDF SMILES Flexibase

40767336

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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)	2.86	7.13	-122.96	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	5.75	-37.19	3	4	1	46	293.431	7	↓ MOL2 SDF SMILES Flexibase

40767347

Analogs

40767350

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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)	4.32	10.81	-119.04	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	9.8	-34.4	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

40767350

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40767347

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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)	4.32	10.85	-119.49	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	9.71	-33.46	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 295355
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 = 295355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=295355&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": "295355"        

    });
</script>

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