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ZINC Item

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50245670

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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)	0.11	3.22	-53.81	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase

50245671

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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)	0.11	3.22	-53.84	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase

36974201

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21951928

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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)	-1.02	6.22	-60.19	0	4	-1	60	196.226	3	↓ MOL2 SDF SMILES Flexibase

36974203

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21951928

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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)	-1.02	6.1	-61.38	0	4	-1	60	196.226	3	↓ MOL2 SDF SMILES Flexibase

62913153

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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)	0.80	6.18	-52.16	0	4	-1	60	210.253	3	↓ MOL2 SDF SMILES Flexibase

62913154

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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)	0.80	6.25	-55.34	0	4	-1	60	210.253	3	↓ MOL2 SDF SMILES Flexibase

62914682

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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)	1.13	6.84	-46.96	0	4	-1	60	224.28	4	↓ MOL2 SDF SMILES Flexibase

62914683

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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)	1.13	6.75	-54.55	0	4	-1	60	224.28	4	↓ MOL2 SDF SMILES Flexibase

62915806

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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)	0.37	3.34	-71.39	3	5	0	88	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.8	-51.88	2	5	-1	86	239.295	3	↓ MOL2 SDF SMILES Flexibase

62915809

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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)	0.37	3.76	-80.56	3	5	0	88	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.77	-46.84	2	5	-1	86	239.295	3	↓ MOL2 SDF SMILES Flexibase

62915812

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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)	0.37	3.7	-61.8	3	5	0	88	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	4.03	-41.32	2	5	-1	86	239.295	3	↓ MOL2 SDF SMILES Flexibase

62915814

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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)	0.37	3.78	-70.17	3	5	0	88	240.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.56	-52.39	2	5	-1	86	239.295	3	↓ MOL2 SDF SMILES Flexibase

62917514

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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)	0.70	4.34	-64.26	3	5	0	88	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.05	-44.46	2	5	-1	86	253.322	4	↓ MOL2 SDF SMILES Flexibase

62917516

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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)	0.70	4.25	-79.63	3	5	0	88	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.97	-52.61	2	5	-1	86	253.322	4	↓ MOL2 SDF SMILES Flexibase

62917518

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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)	0.70	4.36	-65.45	3	5	0	88	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.86	-47.45	2	5	-1	86	253.322	4	↓ MOL2 SDF SMILES Flexibase

62917521

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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)	0.70	4.28	-69.05	3	5	0	88	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.77	-54.99	2	5	-1	86	253.322	4	↓ MOL2 SDF SMILES Flexibase

62918716

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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)	1.26	5.1	-64.35	3	5	0	88	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.11	-44.48	2	5	-1	86	267.349	5	↓ MOL2 SDF SMILES Flexibase

62918718

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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)	1.26	4.97	-60.52	3	5	0	88	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.37	-46.4	2	5	-1	86	267.349	5	↓ MOL2 SDF SMILES Flexibase

62918721

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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)	1.26	5.14	-65.66	3	5	0	88	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.91	-44.99	2	5	-1	86	267.349	5	↓ MOL2 SDF SMILES Flexibase

62918722

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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)	1.26	5.03	-69.25	3	5	0	88	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.81	-52.03	2	5	-1	86	267.349	5	↓ MOL2 SDF SMILES Flexibase

62921709

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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)	1.69	7.61	-47.27	0	4	-1	60	238.307	5	↓ MOL2 SDF SMILES Flexibase

62921710

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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)	1.69	7.5	-54.74	0	4	-1	60	238.307	5	↓ MOL2 SDF SMILES Flexibase

62972331

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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)	0.53	3.34	-87.44	4	4	2	52	227.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.06	-42.08	3	4	1	51	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	1.64	-7.31	2	4	0	50	225.336	3	↓ MOL2 SDF SMILES Flexibase

62972332

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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)	0.53	3.39	-87.45	4	4	2	52	227.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4	-39.99	3	4	1	51	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	0.71	-7.05	2	4	0	50	225.336	3	↓ MOL2 SDF SMILES Flexibase

62972333

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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)	0.53	3.35	-87.31	4	4	2	52	227.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	1.63	-7.2	2	4	0	50	225.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.77	-43	3	4	1	51	226.344	3	↓ MOL2 SDF SMILES Flexibase

62972334

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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)	0.53	3.86	-88.09	4	4	2	52	227.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	1.8	-7.4	2	4	0	50	225.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.39	-40.45	3	4	1	51	226.344	3	↓ MOL2 SDF SMILES Flexibase

62972729

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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)	1.28	4.44	-86.3	4	4	2	52	255.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5.02	-37.81	3	4	1	51	254.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.02	-6.98	2	4	0	50	253.39	5	↓ MOL2 SDF SMILES Flexibase

62972730

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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)	1.28	4.41	-86.34	4	4	2	52	255.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	2.91	-7.06	2	4	0	50	253.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5.02	-37.88	3	4	1	51	254.398	5	↓ MOL2 SDF SMILES Flexibase

62972731

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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)	1.28	4.38	-86.4	4	4	2	52	255.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.1	-39.78	3	4	1	51	254.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	2.08	-6.65	2	4	0	50	253.39	5	↓ MOL2 SDF SMILES Flexibase

62972732

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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)	1.28	4.86	-86.83	4	4	2	52	255.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.04	-7.64	2	4	0	50	253.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5.18	-40.97	3	4	1	51	254.398	5	↓ MOL2 SDF SMILES Flexibase

37826751

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14951813

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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)	-0.13	2.02	-47.38	4	5	1	77	240.327	3	↓ MOL2 SDF SMILES Flexibase

37826752

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14951813

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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)	-0.13	2.1	-41.47	4	5	1	77	240.327	3	↓ MOL2 SDF SMILES Flexibase

37826753

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14951813

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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)	-0.13	2.08	-53.55	4	5	1	77	240.327	3	↓ MOL2 SDF SMILES Flexibase

37826754

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14951813

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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)	-0.13	1.98	-42.14	4	5	1	77	240.327	3	↓ MOL2 SDF SMILES Flexibase

42434876

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42434877
42434878
42434879

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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)	0.14	0.26	-43.02	4	4	1	68	213.301	3	↓ MOL2 SDF SMILES Flexibase

42434877

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42434878
42434879
42434876

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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)	0.14	0.24	-37.56	4	4	1	68	213.301	3	↓ MOL2 SDF SMILES Flexibase

42434878

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42434879
42434876
42434877

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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)	0.14	0.27	-37.35	4	4	1	68	213.301	3	↓ MOL2 SDF SMILES Flexibase

42434879

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42434876
42434877
42434878

Draw Identity 99% 90% 80% 70%

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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)	0.14	0.57	-42.96	4	4	1	68	213.301	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10423
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 = 10423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10423&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": "10423"        

    });
</script>

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