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ZINC Item

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19994937

Analogs

34995188
34995189
34995190
34995191

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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)	5.98	10.1	-30.17	2	1	1	17	252.466	3	↓ MOL2 SDF SMILES Flexibase

19994941

Analogs

34995188
34995189
34995190
34995191

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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)	5.98	9.95	-33.39	2	1	1	17	252.466	3	↓ MOL2 SDF SMILES Flexibase

19994944

Analogs

34995188
34995189
34995190
34995191

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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)	5.98	9.82	-32.07	2	1	1	17	252.466	3	↓ MOL2 SDF SMILES Flexibase

19994947

Analogs

34995188
34995189
34995190
34995191

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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)	5.98	10.18	-31.44	2	1	1	17	252.466	3	↓ MOL2 SDF SMILES Flexibase

54822799

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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)	4.06	7.72	-39.58	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.87	-4.3	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54822800

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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)	4.06	7.82	-36.54	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.71	-3.87	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54822801

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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)	4.06	7.8	-36.5	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.16	-5.22	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54822802

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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)	4.06	7.72	-39.57	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.88	-5.3	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54823851

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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	8.33	-40.29	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase

54823852

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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	8.21	-37.37	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase

54823853

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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	8.43	-37.31	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase

54823854

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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	8.22	-39.79	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase

54824067

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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	8.1	-38.6	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.33	-5.15	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824068

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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	8.28	-38.32	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.42	-5.33	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824069

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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	8.39	-38.78	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.73	-5.08	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824070

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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	8.2	-39	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.44	-5.1	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824289

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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)	4.55	8.56	-39.15	2	2	1	40	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	7.82	-4.99	1	2	0	36	248.414	2	↓ MOL2 SDF SMILES Flexibase

54824290

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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)	4.55	8.97	-37.1	2	2	1	40	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.44	-5.19	1	2	0	36	248.414	2	↓ MOL2 SDF SMILES Flexibase

54824291

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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)	4.55	8.63	-39.18	2	2	1	40	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	7.99	-5.12	1	2	0	36	248.414	2	↓ MOL2 SDF SMILES Flexibase

54824292

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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)	4.55	8.86	-39.36	2	2	1	40	249.422	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.22	-5.07	1	2	0	36	248.414	2	↓ MOL2 SDF SMILES Flexibase

54824813

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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)	4.06	7.47	-43.88	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.65	-6.54	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54824814

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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)	4.06	7.66	-40.18	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.89	-5.56	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54824815

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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)	4.06	7.67	-40.19	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.72	-3.57	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54824816

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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)	4.06	7.43	-43.6	2	2	1	40	221.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.52	-5.03	1	2	0	36	220.36	2	↓ MOL2 SDF SMILES Flexibase

54824921

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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)	4.07	8.22	-39.74	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.49	-5.23	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824922

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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)	4.07	8	-39.53	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.26	-5.27	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824923

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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)	4.07	8.09	-40.01	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.26	-5.37	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54824924

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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)	4.07	8.32	-40.25	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.49	-5.29	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54825989

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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	4.29	-48.81	4	4	1	83	264.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.7	-10.61	3	4	0	79	263.385	3	↓ MOL2 SDF SMILES Flexibase

54825990

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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	4.34	-41.51	4	4	1	83	264.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.7	-14.38	3	4	0	79	263.385	3	↓ MOL2 SDF SMILES Flexibase

54825991

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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	4.34	-41.49	4	4	1	83	264.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.24	-12	3	4	0	79	263.385	3	↓ MOL2 SDF SMILES Flexibase

54825992

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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	4.29	-48.86	4	4	1	83	264.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.36	-9.16	3	4	0	79	263.385	3	↓ MOL2 SDF SMILES Flexibase

54826467

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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)	4.81	9.12	-37.06	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.63	-5.14	1	2	0	36	248.414	3	↓ MOL2 SDF SMILES Flexibase

54826468

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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)	4.81	8.93	-38.82	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.03	-4.92	1	2	0	36	248.414	3	↓ MOL2 SDF SMILES Flexibase

54826469

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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)	4.81	9.04	-39.43	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.4	-5.1	1	2	0	36	248.414	3	↓ MOL2 SDF SMILES Flexibase

54826470

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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)	4.81	9.23	-37.77	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.66	-4.98	1	2	0	36	248.414	3	↓ MOL2 SDF SMILES Flexibase

54826491

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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)	4.52	8.88	-39.99	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase

54826492

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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)	4.52	9.29	-36.82	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase

54826493

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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)	4.52	9.29	-36.85	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase

54826494

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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)	4.52	8.98	-40.48	2	2	1	40	249.422	3	↓ MOL2 SDF SMILES Flexibase

54827092

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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)	5.08	9.74	-40.58	2	2	1	40	263.449	4	↓ MOL2 SDF SMILES Flexibase

54827093

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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)	5.08	9.84	-37.59	2	2	1	40	263.449	4	↓ MOL2 SDF SMILES Flexibase

54827094

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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)	5.08	10.04	-36.96	2	2	1	40	263.449	4	↓ MOL2 SDF SMILES Flexibase

54827096

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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)	5.08	9.84	-38.62	2	2	1	40	263.449	4	↓ MOL2 SDF SMILES Flexibase

54828201

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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)	4.51	7.6	-36.42	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	6.81	-4.88	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54828203

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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)	4.51	7.84	-34.77	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.24	-5.3	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54828205

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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)	4.51	7.71	-34.76	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	6.78	-3.85	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54828209

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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)	4.51	7.27	-36.75	2	2	1	40	235.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.06	-4.79	1	2	0	36	234.387	2	↓ MOL2 SDF SMILES Flexibase

54829529

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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)	2.91	3.72	-6.34	2	3	0	56	236.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.62	-37.59	3	3	1	61	237.367	2	↓ MOL2 SDF SMILES Flexibase

54829531

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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)	2.91	4.03	-8.03	2	3	0	56	236.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.71	-36.86	3	3	1	61	237.367	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56613
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 = 56613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56613&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": "56613"        

    });
</script>

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