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ZINC Item

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35497201

Analogs

35497203

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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)	3.30	8.84	-50.75	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8	-7.17	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497203

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35497201

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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)	3.30	8.73	-50.25	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.87	-7.35	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497204

Analogs

35497206
35497322
35497324

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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)	2.67	8.44	-50.72	2	3	1	37	267.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.47	-7.06	1	3	0	32	266.344	3	↓ MOL2 SDF SMILES Flexibase

35497206

Analogs

35497322
35497324
35497204

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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)	2.67	8.44	-50.7	2	3	1	37	267.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.43	-7.32	1	3	0	32	266.344	3	↓ MOL2 SDF SMILES Flexibase

35497241

Analogs

35497243

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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	9.54	-54.7	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.57	-7.23	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497243

Analogs

35497241

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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	9.54	-54.81	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.53	-7.35	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497245

Analogs

35497247

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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	9.55	-55.82	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.58	-7.45	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497247

Analogs

35497245

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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	9.55	-55.82	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.54	-7.63	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497272

Analogs

35497274

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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)	3.45	9.06	-54.84	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	8.09	-7.46	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497274

Analogs

35497272

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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)	3.45	9.06	-54.9	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	8.05	-7.57	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497276

Analogs

35497278

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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)	3.70	9.25	-50.19	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.37	-6.91	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497278

Analogs

35497276

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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)	3.70	9.13	-49.76	2	3	1	37	393.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.26	-7.15	1	3	0	32	392.24	3	↓ MOL2 SDF SMILES Flexibase

35497299

Analogs

35497301

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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)	2.78	8.64	-51.86	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	7.69	-7.79	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497301

Analogs

35497299

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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)	2.78	8.49	-51.38	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	7.64	-7.99	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497310

Analogs

35497312

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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	8.51	-55.71	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.54	-8.18	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497312

Analogs

35497310

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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	8.51	-55.87	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.5	-8.38	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497322

Analogs

35497324
35497204
35497206

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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)	3.09	9.12	-50.8	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.08	-7.34	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

35497324

Analogs

35497204
35497206
35497322

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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)	3.09	9.11	-50.79	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.15	-7.06	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

35497325

Analogs

35497327

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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)	3.32	8.95	-54.74	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.98	-7.52	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497327

Analogs

35497325

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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)	3.32	8.95	-54.75	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.94	-7.67	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497328

Analogs

35497330

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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	8.51	-56.71	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.54	-8.36	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497330

Analogs

35497328

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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	8.51	-56.82	2	3	1	37	285.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.51	-8.57	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

35497332

Analogs

35497334

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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)	3.48	9.07	-55.82	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.1	-7.65	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497334

Analogs

35497332

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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)	3.48	9.07	-55.84	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.06	-7.89	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497336

Analogs

35497338

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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)	3.34	8.96	-55.65	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.99	-7.67	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497338

Analogs

35497336

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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)	3.34	8.96	-55.69	2	3	1	37	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.95	-7.89	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

35497340

Analogs

35497342

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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)	3.43	8.89	-50.52	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8	-7.13	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497342

Analogs

35497340

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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)	3.43	8.77	-50.01	2	3	1	37	346.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.9	-7.36	1	3	0	32	345.24	3	↓ MOL2 SDF SMILES Flexibase

35497344

Analogs

35497346

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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	8.75	-50.19	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.95	-7.33	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

35497346

Analogs

35497344

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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	8.93	-51.16	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	8.01	-7.26	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

35497366

Analogs

35497368

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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	9.13	-50.76	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.09	-7.36	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

35497368

Analogs

35497366

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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	9.12	-50.76	2	3	1	37	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.16	-7.06	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

52943471

Analogs

21304282
21304291

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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	4.81	-54.54	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.48	-8.29	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

52943472

Analogs

21304282
21304291

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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	4.86	-54.77	4	4	1	66	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.54	-8.3	3	4	0	64	282.343	3	↓ MOL2 SDF SMILES Flexibase

52943879

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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)	2.44	4.49	-9.53	2	4	0	59	283.327	3	↓ MOL2 SDF SMILES Flexibase

52943880

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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)	2.44	4.45	-9.55	2	4	0	59	283.327	3	↓ MOL2 SDF SMILES Flexibase

52943928

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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)	3.67	8.09	-8.55	1	3	0	38	301.773	3	↓ MOL2 SDF SMILES Flexibase

52943929

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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)	3.67	7.74	-7.66	1	3	0	38	301.773	3	↓ MOL2 SDF SMILES Flexibase

52943942

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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)	3.81	8.22	-8.12	1	3	0	38	346.224	3	↓ MOL2 SDF SMILES Flexibase

52943943

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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)	3.81	7.82	-7.52	1	3	0	38	346.224	3	↓ MOL2 SDF SMILES Flexibase

62664981

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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)	2.59	5.15	-58.27	4	3	1	57	271.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.81	-8.72	3	3	0	55	270.307	2	↓ MOL2 SDF SMILES Flexibase

62664982

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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)	2.59	5.19	-59.27	4	3	1	57	271.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.86	-9.15	3	3	0	55	270.307	2	↓ MOL2 SDF SMILES Flexibase

62665082

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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)	2.83	7.13	-59.1	3	3	1	48	285.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.79	-9.09	2	3	0	46	284.334	2	↓ MOL2 SDF SMILES Flexibase

62665083

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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)	2.83	7.15	-60.16	3	3	1	48	285.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.83	-9.47	2	3	0	46	284.334	2	↓ MOL2 SDF SMILES Flexibase

62665203

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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)	3.19	5.56	-58.05	4	3	1	57	305.76	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.24	-8.22	3	3	0	55	304.752	2	↓ MOL2 SDF SMILES Flexibase

62665206

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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)	3.19	5.6	-57.31	4	3	1	57	305.76	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.33	-8.14	3	3	0	55	304.752	2	↓ MOL2 SDF SMILES Flexibase

62665255

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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)	2.96	6.84	-51.61	3	3	1	46	285.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.04	-8.27	2	3	0	41	284.334	3	↓ MOL2 SDF SMILES Flexibase

62665257

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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)	2.96	7.03	-52.36	3	3	1	46	285.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.1	-8.02	2	3	0	41	284.334	3	↓ MOL2 SDF SMILES Flexibase

62666073

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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)	2.54	4.8	-9.88	2	3	0	49	271.291	2	↓ MOL2 SDF SMILES Flexibase

62666075

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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)	2.54	4.9	-9.99	2	3	0	49	271.291	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17198
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 = 17198 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17198&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": "17198"        

    });
</script>

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