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61480973

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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)	2.95	7.5	-5.47	0	2	0	16	230.764	4	↓ MOL2 SDF SMILES Flexibase

61486630

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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)	2.27	7.05	-9.5	0	3	0	33	224.329	4	↓ MOL2 SDF SMILES Flexibase

61486631

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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)	2.50	7.59	-7.95	0	3	0	33	238.356	4	↓ MOL2 SDF SMILES Flexibase

61486634

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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)	2.17	6.23	-8.53	0	3	0	33	210.302	4	↓ MOL2 SDF SMILES Flexibase

61486688

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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)	2.72	7.46	-37.37	2	3	1	33	254.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.18	-5.33	1	3	0	28	253.415	5	↓ MOL2 SDF SMILES Flexibase

61486689

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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)	2.72	7.48	-37.28	2	3	1	33	254.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.18	-4.67	1	3	0	28	253.415	5	↓ MOL2 SDF SMILES Flexibase

61486691

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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)	3.09	8.3	-36.09	2	3	1	33	268.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.11	-5.02	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase

61486692

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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)	3.09	8.32	-35.86	2	3	1	33	268.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.11	-4.44	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase

61486694

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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)	3.60	9.06	-36.64	2	3	1	33	282.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.87	-4.92	1	3	0	28	281.469	7	↓ MOL2 SDF SMILES Flexibase

61486695

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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)	3.60	9.07	-36.43	2	3	1	33	282.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.86	-4.29	1	3	0	28	281.469	7	↓ MOL2 SDF SMILES Flexibase

61486706

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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	6.45	-38.46	2	3	1	33	226.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5	-4.72	1	3	0	28	225.361	5	↓ MOL2 SDF SMILES Flexibase

61486708

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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)	2.31	7.31	-37.54	2	3	1	33	240.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.94	-4.53	1	3	0	28	239.388	6	↓ MOL2 SDF SMILES Flexibase

61486710

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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)	2.81	8.06	-38.3	2	3	1	33	254.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.7	-4.42	1	3	0	28	253.415	7	↓ MOL2 SDF SMILES Flexibase

61486714

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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)	2.61	7.84	-35.96	2	3	1	33	254.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.63	-4.41	1	3	0	28	253.415	6	↓ MOL2 SDF SMILES Flexibase

61486718

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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)	3.12	8.27	-34.06	2	3	1	33	268.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	7.01	-4.35	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase

61486719

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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)	3.06	8.75	-38.21	2	3	1	33	268.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.53	-4.26	1	3	0	28	267.442	7	↓ MOL2 SDF SMILES Flexibase

61486721

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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)	1.92	6.4	-38.61	2	4	1	42	270.422	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.98	-6.96	1	4	0	37	269.414	8	↓ MOL2 SDF SMILES Flexibase

61486730

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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)	2.50	6.99	-37.25	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.71	-4.07	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase

61486731

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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)	2.50	6.99	-37.35	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.73	-4.87	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase

61486732

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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)	2.87	7.83	-35.84	2	3	1	33	254.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.66	-4.78	1	3	0	28	253.415	6	↓ MOL2 SDF SMILES Flexibase

61486733

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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)	2.87	7.83	-35.9	2	3	1	33	254.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.63	-3.94	1	3	0	28	253.415	6	↓ MOL2 SDF SMILES Flexibase

61486734

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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)	3.37	8.59	-36.54	2	3	1	33	268.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.42	-4.64	1	3	0	28	267.442	7	↓ MOL2 SDF SMILES Flexibase

61486735

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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)	3.37	8.59	-36.59	2	3	1	33	268.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.38	-3.82	1	3	0	28	267.442	7	↓ MOL2 SDF SMILES Flexibase

61486736

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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)	0.46	5.75	-42.61	3	3	1	44	240.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	5.41	-4.65	2	3	0	42	239.388	4	↓ MOL2 SDF SMILES Flexibase

61486737

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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)	0.46	5.76	-42.4	3	3	1	44	240.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	5.43	-5.55	2	3	0	42	239.388	4	↓ MOL2 SDF SMILES Flexibase

61486740

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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)	1.56	4.54	-44.42	3	3	1	44	212.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	4.13	-5.84	2	3	0	42	211.334	4	↓ MOL2 SDF SMILES Flexibase

61486747

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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)	0.24	5.24	-42.47	3	3	1	44	226.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	4.9	-4.3	2	3	0	42	225.361	4	↓ MOL2 SDF SMILES Flexibase

61486748

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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)	0.24	5.24	-42.53	3	3	1	44	226.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	4.92	-5.15	2	3	0	42	225.361	4	↓ MOL2 SDF SMILES Flexibase

61486763

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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)	1.95	7.08	-51.64	0	4	-1	56	225.293	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	7.55	-40.71	1	4	0	58	226.301	4	↓ MOL2 SDF SMILES Flexibase

61486764

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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)	2.16	5.13	-7.48	1	3	0	36	240.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	5.41	-24.13	2	3	1	38	241.38	4	↓ MOL2 SDF SMILES Flexibase

61486765

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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)	2.16	5.15	-7.39	1	3	0	36	240.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	5.42	-24.28	2	3	1	38	241.38	4	↓ MOL2 SDF SMILES Flexibase

61486768

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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)	1.72	3.8	-7.95	1	3	0	36	212.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.26	-26.12	2	3	1	38	213.326	4	↓ MOL2 SDF SMILES Flexibase

61486773

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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	4.63	-7.09	1	3	0	36	226.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.98	-26.64	2	3	1	38	227.353	4	↓ MOL2 SDF SMILES Flexibase

61486774

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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	4.62	-7.04	1	3	0	36	226.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.96	-26.55	2	3	1	38	227.353	4	↓ MOL2 SDF SMILES Flexibase

61486777

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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	7.41	-9.13	0	3	0	33	238.356	5	↓ MOL2 SDF SMILES Flexibase

61486778

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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)	3.46	8.19	-8.81	0	3	0	33	252.383	6	↓ MOL2 SDF SMILES Flexibase

61486779

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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)	4.11	8.46	-8.42	0	3	0	33	266.41	5	↓ MOL2 SDF SMILES Flexibase

61486780

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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)	2.39	6.68	-9.61	0	3	0	33	224.329	4	↓ MOL2 SDF SMILES Flexibase

61486782

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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)	2.17	7.49	-52.25	0	4	-1	56	239.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	7.9	-39.92	1	4	0	58	240.328	4	↓ MOL2 SDF SMILES Flexibase

61486783

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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)	3.89	9.24	-50.39	0	4	-1	56	281.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.57	-36.83	1	4	0	58	282.409	5	↓ MOL2 SDF SMILES Flexibase

61486784

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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)	2.74	8.21	-52.57	0	4	-1	56	253.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	8.59	-39.88	1	4	0	58	254.355	5	↓ MOL2 SDF SMILES Flexibase

61486785

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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)	3.25	8.99	-53.12	0	4	-1	56	267.374	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.36	-40.02	1	4	0	58	268.382	6	↓ MOL2 SDF SMILES Flexibase

61486788

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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)	3.61	9.39	-38.07	2	3	1	33	282.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.88	-5.01	1	3	0	28	281.469	8	↓ MOL2 SDF SMILES Flexibase

61486789

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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)	4.11	10.14	-38.68	2	3	1	33	296.504	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.64	-4.88	1	3	0	28	295.496	9	↓ MOL2 SDF SMILES Flexibase

61486790

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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)	3.90	9.9	-36.17	2	3	1	33	296.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.57	-4.92	1	3	0	28	295.496	8	↓ MOL2 SDF SMILES Flexibase

61486792

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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)	4.42	10.33	-34.17	2	3	1	33	310.531	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	8.97	-4.8	1	3	0	28	309.523	8	↓ MOL2 SDF SMILES Flexibase

61486793

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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)	3.22	8.53	-38.48	2	4	1	42	312.503	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	6.96	-7	1	4	0	37	311.495	10	↓ MOL2 SDF SMILES Flexibase

61486794

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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)	1.78	5.08	-44.33	3	3	1	44	226.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.69	-5.52	2	3	0	42	225.361	4	↓ MOL2 SDF SMILES Flexibase

61486795

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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)	3.51	6.83	-45.43	3	3	1	44	268.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.44	-5.43	2	3	0	42	267.442	5	↓ MOL2 SDF SMILES Flexibase

61486796

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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)	2.36	5.87	-44.43	3	3	1	44	240.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	5.35	-5.93	2	3	0	42	239.388	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 219405
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 = 219405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=219405&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": "219405"        

    });
</script>

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