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53656158

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.07	-96.52	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.85	-35.28	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53656163

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.08	-96.72	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.86	-35.32	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53656179

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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)	1.25	3.67	-36.94	2	3	1	29	213.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.95	-93.14	3	3	2	30	214.353	6	↓ MOL2 SDF SMILES Flexibase

53656183

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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)	1.25	3.63	-36.27	2	3	1	29	213.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.95	-93.64	3	3	2	30	214.353	6	↓ MOL2 SDF SMILES Flexibase

53656227

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	6.77	-93.42	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.54	-35.35	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase

53656231

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	6.78	-93.56	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.55	-35.4	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase

53656235

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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)	2.70	8.29	-95.96	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.07	-35.29	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53656240

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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)	2.70	8.3	-96.17	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.08	-35.37	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53656243

Analogs

52288996
52288999
52289003
52289005
52289008

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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)	2.92	8.8	-97.08	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	6.57	-35.39	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53656247

Analogs

52288996
52288999
52289003
52289005
52289008

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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)	2.92	8.81	-97.13	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	6.58	-35.31	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53656266

Analogs

52274705
52274707
52274709
52274710

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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)	2.19	5.07	-36.82	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase

53656270

Analogs

52274705
52274707
52274709
52274710

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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)	2.19	5.08	-36.77	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase

53656273

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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	6.1	-93.08	3	2	2	21	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.73	-34.91	2	2	1	20	169.292	3	↓ MOL2 SDF SMILES Flexibase

53656278

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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	6.11	-93.22	3	2	2	21	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.73	-34.87	2	2	1	20	169.292	3	↓ MOL2 SDF SMILES Flexibase

53656288

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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)	2.39	8.19	-95.39	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.26	-35.24	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53656292

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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)	2.39	8.22	-95.53	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.27	-35.33	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53656297

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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)	2.15	7.51	-94.84	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.29	-35.31	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53656301

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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)	2.15	7.52	-95	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.3	-35.37	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53656304

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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)	1.94	7.29	-92.54	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.88	-35.16	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase

53656309

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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)	1.94	7.3	-92.64	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.11	-35.39	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase

53656401

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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)	1.30	3.33	-36.08	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.81	-80.43	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.55	-96.9	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase

53656406

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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)	1.30	3.34	-36.31	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.83	-80.59	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.57	-97.11	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase

53656514

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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)	1.63	4.65	-36.85	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.92	-93.59	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53656520

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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)	1.63	4.6	-36.03	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.92	-93.79	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53656556

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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)	1.52	6.58	-98.7	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.36	-37.45	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase

53656562

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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)	1.52	6.59	-98.85	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.37	-37.47	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase

53656566

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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)	1.84	4.92	-35.76	2	2	1	20	219.299	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7	-93.36	3	2	2	21	220.307	5	↓ MOL2 SDF SMILES Flexibase

53656571

Analogs

52274705
52274707
52274709
52274710

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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)	1.84	4.93	-35.7	2	2	1	20	219.299	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.01	-93.3	3	2	2	21	220.307	5	↓ MOL2 SDF SMILES Flexibase

53656593

Analogs

52288996
52288999
52289003
52289005
52289008

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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)	3.24	9.17	-98.16	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.96	-35.34	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53656597

Analogs

52288996
52288999
52289003
52289005
52289008

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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)	3.24	9.18	-98.25	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.97	-35.39	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53656611

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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)	1.99	5.41	-36.82	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.66	-94.48	3	3	2	30	242.407	7	↓ MOL2 SDF SMILES Flexibase

53656616

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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)	1.99	5.36	-35.85	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.66	-94.24	3	3	2	30	242.407	7	↓ MOL2 SDF SMILES Flexibase

53656621

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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	6.23	-36.71	2	3	1	29	255.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.5	-94.45	3	3	2	30	256.434	9	↓ MOL2 SDF SMILES Flexibase

53656625

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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	6.18	-35.91	2	3	1	29	255.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.5	-94.51	3	3	2	30	256.434	9	↓ MOL2 SDF SMILES Flexibase

53656630

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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)	2.90	6.75	-36.68	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	9.01	-94.97	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53656632

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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)	2.90	6.7	-35.84	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	9.01	-94.75	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53656637

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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)	2.18	5.1	-39.52	2	3	1	29	281.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.38	-99.72	3	3	2	30	282.35	8	↓ MOL2 SDF SMILES Flexibase

53656642

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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)	2.18	5.06	-37.41	2	3	1	29	281.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.38	-98.59	3	3	2	30	282.35	8	↓ MOL2 SDF SMILES Flexibase

53656646

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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)	2.45	8.01	-103.65	3	3	2	30	296.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	5.79	-39.68	2	3	1	29	295.369	9	↓ MOL2 SDF SMILES Flexibase

53656648

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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)	2.45	8.02	-103.85	3	3	2	30	296.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	5.8	-39.73	2	3	1	29	295.369	9	↓ MOL2 SDF SMILES Flexibase

53656759

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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)	4.46	10.89	-98.3	3	2	2	21	268.489	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	8.97	-35.17	2	2	1	20	267.481	9	↓ MOL2 SDF SMILES Flexibase

53656763

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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)	4.46	11.04	-98.98	3	2	2	21	268.489	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.25	-35.22	2	2	1	20	267.481	9	↓ MOL2 SDF SMILES Flexibase

53656821

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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)	0.67	2.08	-46.05	2	4	1	54	261.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	4.3	-112.01	3	4	2	55	262.419	6	↓ MOL2 SDF SMILES Flexibase

53656824

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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)	0.67	2.09	-46.09	2	4	1	54	261.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	4.31	-112.16	3	4	2	55	262.419	6	↓ MOL2 SDF SMILES Flexibase

53656840

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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)	2.89	8.85	-96.42	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.93	-35.16	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53656846

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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)	2.89	8.87	-95.79	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.89	-35.32	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53656899

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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)	1.91	5.11	-35.94	2	2	1	20	195.33	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.37	-95.32	3	2	2	21	196.338	5	↓ MOL2 SDF SMILES Flexibase

53656905

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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)	1.91	5.08	-35.85	2	2	1	20	195.33	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.35	-94.97	3	2	2	21	196.338	5	↓ MOL2 SDF SMILES Flexibase

37080164

Analogs

42559896
42559899
16941913
16941919

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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)	1.29	6.43	-97.92	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.08	-29.34	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase

37080165

Analogs

42559896
42559899
16941913
16941919

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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)	1.29	6.42	-93.57	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.09	-30.16	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107006
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 = 107006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107006&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": "107006"        

    });
</script>

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