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ZINC Item

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22704953

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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)	1.06	2.23	-25.19	2	9	0	121	397.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	1.16	-45.77	1	9	-1	128	396.474	8	↓ MOL2 SDF SMILES Flexibase

22704957

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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)	0.95	3.17	-23.74	2	9	0	130	307.291	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	2.1	-42.21	1	9	-1	136	306.283	5	↓ MOL2 SDF SMILES Flexibase

22704961

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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	3.53	-18.32	2	6	0	84	331.184	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	2.47	-38.61	1	6	-1	90	330.176	4	↓ MOL2 SDF SMILES Flexibase

22705107

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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)	1.27	2.65	-20.12	2	6	0	84	298.274	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	1.59	-40.41	1	6	-1	90	297.266	4	↓ MOL2 SDF SMILES Flexibase

22742440

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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)	4.29	9.05	-15.59	2	6	0	84	408.955	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	8.01	-40.7	1	6	-1	90	407.947	9	↓ MOL2 SDF SMILES Flexibase

22742444

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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)	4.29	8.97	-14.43	2	6	0	84	408.955	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.9	-40.2	1	6	-1	90	407.947	9	↓ MOL2 SDF SMILES Flexibase

22742448

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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)	4.29	8.96	-14.94	2	6	0	84	408.955	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.89	-40.85	1	6	-1	90	407.947	9	↓ MOL2 SDF SMILES Flexibase

22742452

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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)	4.29	9.14	-15.59	2	6	0	84	408.955	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	8.12	-40.52	1	6	-1	90	407.947	9	↓ MOL2 SDF SMILES Flexibase

22742601

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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	6.2	-22.88	2	9	0	130	363.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.14	-43.81	1	9	-1	136	362.391	8	↓ MOL2 SDF SMILES Flexibase

22742605

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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	6.56	-17.49	2	6	0	84	387.292	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.49	-40.31	1	6	-1	90	386.284	7	↓ MOL2 SDF SMILES Flexibase

22742609

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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)	3.00	6.06	-18.74	2	6	0	84	352.847	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.99	-44.06	1	6	-1	90	351.839	7	↓ MOL2 SDF SMILES Flexibase

22742613

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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)	3.19	6.86	-17.88	2	6	0	84	346.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.8	-43.6	1	6	-1	90	345.448	7	↓ MOL2 SDF SMILES Flexibase

22742617

Analogs

26558376

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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	7.04	-20.51	2	7	0	93	362.455	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	5.97	-47.94	1	7	-1	100	361.447	9	↓ MOL2 SDF SMILES Flexibase

22742620

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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)	3.15	6.17	-17.39	2	6	0	84	397.298	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.1	-42.26	1	6	-1	90	396.29	7	↓ MOL2 SDF SMILES Flexibase

22742718

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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)	1.66	3.52	-24.91	2	9	0	121	425.536	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.46	-48.13	1	9	-1	128	424.528	9	↓ MOL2 SDF SMILES Flexibase

22743002

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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	5.69	-19.23	2	6	0	84	354.382	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.62	-42.07	1	6	-1	90	353.374	7	↓ MOL2 SDF SMILES Flexibase

22746553

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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)	1.44	3.95	-20.73	2	9	0	112	394.453	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.88	-42.4	1	9	-1	118	393.445	9	↓ MOL2 SDF SMILES Flexibase

22746626

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	4.78	-15.83	2	6	0	84	322.365	6	↓ MOL2 SDF SMILES Flexibase

23358329

Analogs

23358332
26560281
26560283

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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)	2.33	6.41	-17.94	2	6	0	84	332.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.33	-43.97	1	6	-1	90	331.421	7	↓ MOL2 SDF SMILES Flexibase

23358332

Analogs

26560281
26560283
23358329

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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)	2.33	6.41	-17.96	2	6	0	84	332.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.34	-44.1	1	6	-1	90	331.421	7	↓ MOL2 SDF SMILES Flexibase

23359113

Analogs

23359116

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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	8.89	-17.16	2	6	0	84	471.446	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.84	-43.3	1	6	-1	90	470.438	10	↓ MOL2 SDF SMILES Flexibase

23359116

Analogs

23359113

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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	8.9	-17.14	2	6	0	84	471.446	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.84	-43.36	1	6	-1	90	470.438	10	↓ MOL2 SDF SMILES Flexibase

23359119

Analogs

23359124

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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	8.72	-18.99	2	7	0	93	422.576	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.67	-47.08	1	7	-1	100	421.568	11	↓ MOL2 SDF SMILES Flexibase

23359124

Analogs

23359119

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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	8.73	-19.04	2	7	0	93	422.576	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.67	-47.09	1	7	-1	100	421.568	11	↓ MOL2 SDF SMILES Flexibase

23359204

Analogs

23359207

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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)	3.51	8.52	-15.36	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.45	-43.34	1	6	-1	90	373.502	8	↓ MOL2 SDF SMILES Flexibase

23359207

Analogs

23359204

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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)	3.51	8.69	-15.27	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.61	-43.75	1	6	-1	90	373.502	8	↓ MOL2 SDF SMILES Flexibase

23361012

Analogs

23361015

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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)	4.04	8.97	-16	2	6	0	84	388.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.92	-42.69	1	6	-1	90	387.529	9	↓ MOL2 SDF SMILES Flexibase

23361015

Analogs

23361012

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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)	4.04	9.35	-15.07	2	6	0	84	388.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.44	-44.27	1	6	-1	90	387.529	9	↓ MOL2 SDF SMILES Flexibase

23361027

Analogs

23361030

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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)	2.96	6.92	-18.6	2	6	0	84	366.874	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	5.85	-44.52	1	6	-1	90	365.866	7	↓ MOL2 SDF SMILES Flexibase

23361030

Analogs

23361027

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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)	2.96	6.92	-18.71	2	6	0	84	366.874	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	5.85	-44.56	1	6	-1	90	365.866	7	↓ MOL2 SDF SMILES Flexibase

23361151

Analogs

23361154
23361158
23361161

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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)	3.61	8.43	-16.45	2	6	0	84	374.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.36	-44.14	1	6	-1	90	373.502	9	↓ MOL2 SDF SMILES Flexibase

23361154

Analogs

23361158
23361161
23361151

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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)	3.61	8.66	-15.73	2	6	0	84	374.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.64	-44.3	1	6	-1	90	373.502	9	↓ MOL2 SDF SMILES Flexibase

23361158

Analogs

23361161
23361151
23361154

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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)	3.61	8.49	-15.44	2	6	0	84	374.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.42	-43.17	1	6	-1	90	373.502	9	↓ MOL2 SDF SMILES Flexibase

23361161

Analogs

23361151
23361154
23361158

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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)	3.61	8.56	-16.37	2	6	0	84	374.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.5	-44.08	1	6	-1	90	373.502	9	↓ MOL2 SDF SMILES Flexibase

23361409

Analogs

23361412

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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)	3.56	8.59	-14.55	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase

23361412

Analogs

23361409

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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)	3.56	8.52	-15.02	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase

23361484

Analogs

23361487
23361885
23361888

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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	7.89	-18.41	2	6	0	84	378.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.82	-46.25	1	6	-1	90	377.465	8	↓ MOL2 SDF SMILES Flexibase

23361487

Analogs

23361885
23361888
23361484

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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	8.04	-19.14	2	6	0	84	378.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.98	-46.27	1	6	-1	90	377.465	8	↓ MOL2 SDF SMILES Flexibase

23361523

Analogs

23361526

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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)	3.17	7.14	-16.5	2	7	0	93	390.509	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.08	-43.15	1	7	-1	100	389.501	9	↓ MOL2 SDF SMILES Flexibase

23361526

Analogs

23361523

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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)	3.17	7.06	-16.48	2	7	0	93	390.509	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.03	-43.2	1	7	-1	100	389.501	9	↓ MOL2 SDF SMILES Flexibase

23361775

Analogs

23361778

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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)	3.53	8.67	-15.9	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.65	-44.1	1	6	-1	90	373.502	8	↓ MOL2 SDF SMILES Flexibase

23361778

Analogs

23361775

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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)	3.53	8.53	-16.3	2	6	0	84	374.51	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.46	-43.82	1	6	-1	90	373.502	8	↓ MOL2 SDF SMILES Flexibase

23361869

Analogs

23361872

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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)	3.15	6.69	-17.96	2	8	0	102	420.535	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.64	-46.19	1	8	-1	109	419.527	10	↓ MOL2 SDF SMILES Flexibase

23361872

Analogs

23361869

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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)	3.15	6.6	-18.74	2	8	0	102	420.535	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.55	-46.03	1	8	-1	109	419.527	10	↓ MOL2 SDF SMILES Flexibase

23361885

Analogs

23361888
23361484
23361487

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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	7.79	-18.68	2	6	0	84	396.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.72	-48.81	1	6	-1	90	395.455	8	↓ MOL2 SDF SMILES Flexibase

23361888

Analogs

23361484
23361487
23361885

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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	7.81	-19.03	2	6	0	84	396.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.74	-48.87	1	6	-1	90	395.455	8	↓ MOL2 SDF SMILES Flexibase

23362620

Analogs

23362622

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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)	3.79	8.33	-15.08	2	6	0	84	394.928	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	7.26	-40.73	1	6	-1	90	393.92	8	↓ MOL2 SDF SMILES Flexibase

23362622

Analogs

23362620

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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)	3.79	8.48	-15.6	2	6	0	84	394.928	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	7.42	-40.64	1	6	-1	90	393.92	8	↓ MOL2 SDF SMILES Flexibase

23362653

Analogs

23362657
25444369

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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	8.33	-16.56	2	6	0	84	394.928	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.26	-44.09	1	6	-1	90	393.92	8	↓ MOL2 SDF SMILES Flexibase

23362657

Analogs

25444369
23362653

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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	8.34	-16.49	2	6	0	84	394.928	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.27	-44.06	1	6	-1	90	393.92	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110672
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 = 110672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110672&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": "110672"        

    });
</script>

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