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ZINC Item

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52858269

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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)	3.67	10.48	-37.48	1	3	1	25	275.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.29	-8.26	0	3	0	24	274.408	5	↓ MOL2 SDF SMILES Flexibase

19996647

Analogs

42863013
42863016
42863019
42863022
53126587

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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)	4.33	7.54	-46.92	3	3	1	46	295.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.47	-8.89	2	3	0	41	294.826	4	↓ MOL2 SDF SMILES Flexibase

19996650

Analogs

42863013
42863016
42863019
42863022
53126587

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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)	4.33	7.77	-47.11	3	3	1	46	295.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.7	-8.8	2	3	0	41	294.826	4	↓ MOL2 SDF SMILES Flexibase

19996653

Analogs

42863013
42863016
42863019
42863022
53126587

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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)	4.33	7.73	-48.34	3	3	1	46	295.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.53	-8.7	2	3	0	41	294.826	4	↓ MOL2 SDF SMILES Flexibase

19996656

Analogs

42863013
42863016
42863019
42863022
53126587

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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)	4.33	8.16	-46.14	3	3	1	46	295.834	4	↓ MOL2 SDF SMILES Flexibase

24989437

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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)	3.31	6.33	-50.63	3	6	1	83	396.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.17	-14.04	2	6	0	79	395.569	6	↓ MOL2 SDF SMILES Flexibase

24989440

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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)	3.31	6.56	-50.81	3	6	1	83	396.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.4	-14.22	2	6	0	79	395.569	6	↓ MOL2 SDF SMILES Flexibase

24989443

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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)	3.31	6.53	-51.58	3	6	1	83	396.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.34	-17.76	2	6	0	79	395.569	6	↓ MOL2 SDF SMILES Flexibase

24989446

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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)	3.31	6.95	-49.84	3	6	1	83	396.577	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.96	-17.94	2	6	0	79	395.569	6	↓ MOL2 SDF SMILES Flexibase

57943400

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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)	3.58	8.25	-49.88	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase

57943402

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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)	3.58	8.66	-48.51	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase

57943405

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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)	3.58	8.17	-50.45	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase

57943408

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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)	3.58	8.42	-50.65	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase

3403470

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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)	4.92	2.95	-38.28	2	3	1	33	349.804	5	↓ MOL2 SDF SMILES Flexibase

16578052

Analogs

21805840
37115921
37115922
37115923
42187367

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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)	3.62	6.78	-44.91	3	3	1	46	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	5.51	-9.38	2	3	0	41	246.354	4	↓ MOL2 SDF SMILES Flexibase

16578098

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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)	3.84	6.08	-42.42	3	4	1	55	297.806	5	↓ MOL2 SDF SMILES Flexibase

69055566

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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	8.54	-40.79	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.09	-44.25	1	6	-1	93	318.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.94	-28.79	2	6	0	98	319.405	5	↓ MOL2 SDF SMILES Flexibase

69055567

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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	8.95	-39.19	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.34	-29.07	2	6	0	98	319.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.7	-44.78	1	6	-1	93	318.397	5	↓ MOL2 SDF SMILES Flexibase

69055568

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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	8.47	-41.26	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.94	-32.94	2	6	0	98	319.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.06	-44.52	1	6	-1	93	318.397	5	↓ MOL2 SDF SMILES Flexibase

69055569

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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	8.72	-41.36	3	6	1	92	320.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.16	-32.91	2	6	0	98	319.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.28	-44.63	1	6	-1	93	318.397	5	↓ MOL2 SDF SMILES Flexibase

69266794

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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)	4.30	8.06	-41.2	3	3	1	46	309.861	4	↓ MOL2 SDF SMILES Flexibase

69266799

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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)	4.30	8.47	-39.92	3	3	1	46	309.861	4	↓ MOL2 SDF SMILES Flexibase

69266804

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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)	4.30	7.98	-41.77	3	3	1	46	309.861	4	↓ MOL2 SDF SMILES Flexibase

69707664

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Popular Name: methyl methyl

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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)	3.97	8.5	-38.34	3	5	1	72	319.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	7.69	-7.85	2	5	0	67	318.417	7	↓ MOL2 SDF SMILES Flexibase

69737392

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Popular Name: methyl methyl

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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	7.45	-36.86	3	5	1	72	325.816	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	6.32	-7.78	2	5	0	67	324.808	6	↓ MOL2 SDF SMILES Flexibase

69842794

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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)	4.05	6.22	-32.95	3	4	1	54	346.278	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.1	-24.11	2	4	0	60	345.27	6	↓ MOL2 SDF SMILES Flexibase

66214520

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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	5	-50.07	4	5	1	75	290.387	5	↓ MOL2 SDF SMILES Flexibase

66214522

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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	8.6	-41.92	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.45	-8.18	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

66214524

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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)	4.46	7.22	-43.32	3	3	1	46	302.225	4	↓ MOL2 SDF SMILES Flexibase

66214526

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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)	4.00	7.32	-42.74	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214527

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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)	4.00	7.65	-43.07	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214528

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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	6.31	-44.79	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

66214529

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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)	2.64	6.28	-48.36	3	5	1	66	304.414	5	↓ MOL2 SDF SMILES Flexibase

66214530

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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	3.32	-39.76	5	5	1	89	276.36	5	↓ MOL2 SDF SMILES Flexibase

66214531

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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)	4.46	7.06	-46.94	3	3	1	46	302.225	4	↓ MOL2 SDF SMILES Flexibase

66214532

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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)	4.00	7.42	-42.81	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214533

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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)	4.00	7.6	-43.35	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214534

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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)	4.22	8.47	-49.87	3	5	1	72	319.425	8	↓ MOL2 SDF SMILES Flexibase

66214535

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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)	4.21	7.38	-44.98	3	3	1	46	281.807	4	↓ MOL2 SDF SMILES Flexibase

66214536

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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	4.8	-42.85	3	5	1	64	293.387	6	↓ MOL2 SDF SMILES Flexibase

66214544

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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)	5.06	7.66	-44.65	3	3	1	46	336.67	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	6.28	-28.28	2	3	0	52	335.662	4	↓ MOL2 SDF SMILES Flexibase

66214545

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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)	4.43	7.18	-43.41	3	3	1	46	302.225	4	↓ MOL2 SDF SMILES Flexibase

66214546

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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)	3.98	7.5	-43.4	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214547

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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)	3.05	7.76	-42.15	2	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.62	-8.53	1	3	0	32	246.354	4	↓ MOL2 SDF SMILES Flexibase

66214550

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53123255

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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	6.44	-40.8	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

66214553

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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)	3.94	6.65	-47.83	3	3	1	46	285.77	4	↓ MOL2 SDF SMILES Flexibase

66214554

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.94	-43.42	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

66214556

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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)	4.46	7.21	-42.42	3	3	1	46	302.225	4	↓ MOL2 SDF SMILES Flexibase

66214559

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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)	3.50	8.57	-43.3	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

66214560

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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)	3.84	5.93	-46.66	3	4	1	55	297.806	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28789
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 = 28789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28789&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": "28789"        

    });
</script>

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