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ZINC Item

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50906341

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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)	4.41	10.51	-5.35	0	3	0	40	279.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	10.93	-35.29	1	3	1	41	280.395	3	↓ MOL2 SDF SMILES Flexibase

53664064

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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)	3.49	8.64	-83.09	3	3	2	34	291.826	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.21	-46.68	2	3	1	33	290.818	3	↓ MOL2 SDF SMILES Flexibase

53664124

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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)	3.27	8.72	-76.65	3	3	2	34	271.408	3	↓ MOL2 SDF SMILES Flexibase

53664180

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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)	2.83	8.14	-79.46	3	3	2	34	257.381	3	↓ MOL2 SDF SMILES Flexibase

53664430

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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)	3.51	9.51	-82.79	3	3	2	34	305.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.09	-45.95	2	3	1	33	304.845	4	↓ MOL2 SDF SMILES Flexibase

53664474

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44509267
44514686

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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)	3.30	9.58	-76.38	3	3	2	34	285.435	4	↓ MOL2 SDF SMILES Flexibase

53664517

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44509240
44514898

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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)	2.86	9.01	-79.12	3	3	2	34	271.408	4	↓ MOL2 SDF SMILES Flexibase

53664641

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44514898
43419782

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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)	3.36	9.95	-81.52	3	3	2	34	285.435	5	↓ MOL2 SDF SMILES Flexibase

53664780

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44514898

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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)	3.51	9.52	-78.37	3	3	2	34	285.435	4	↓ MOL2 SDF SMILES Flexibase

57992122

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Popular Name: ethyl ethyl

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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)	2.62	6.9	-29	2	7	1	82	375.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.42	-10.53	1	7	0	81	374.437	7	↓ MOL2 SDF SMILES Flexibase

57992125

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Popular Name: ethyl ethyl

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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)	2.62	6.92	-29.01	2	7	1	82	375.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.45	-10.56	1	7	0	81	374.437	7	↓ MOL2 SDF SMILES Flexibase

52390808

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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	6.14	-36.03	3	4	1	60	304.801	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.73	-9.74	2	4	0	59	303.793	3	↓ MOL2 SDF SMILES Flexibase

62843602

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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)	2.54	9.06	-66.96	1	4	0	58	270.332	2	↓ MOL2 SDF SMILES Flexibase

62843725

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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)	2.98	9.63	-61.49	1	4	0	58	284.359	2	↓ MOL2 SDF SMILES Flexibase

62843783

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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)	3.19	9.55	-68.35	1	4	0	58	304.777	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	9.13	-47.87	0	4	-1	56	303.769	2	↓ MOL2 SDF SMILES Flexibase

62845620

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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	9.74	-60.57	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase

62874264

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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)	2.54	9.55	-60.63	1	4	0	58	270.332	2	↓ MOL2 SDF SMILES Flexibase

62874265

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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)	2.54	9.48	-60.12	1	4	0	58	270.332	2	↓ MOL2 SDF SMILES Flexibase

62874614

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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)	2.98	10.12	-55.91	1	4	0	58	284.359	2	↓ MOL2 SDF SMILES Flexibase

62874615

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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)	2.98	10.06	-55.57	1	4	0	58	284.359	2	↓ MOL2 SDF SMILES Flexibase

62874690

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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)	3.19	10.07	-61.27	1	4	0	58	304.777	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	9.64	-45.76	0	4	-1	56	303.769	2	↓ MOL2 SDF SMILES Flexibase

62874691

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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)	3.19	9.99	-60.65	1	4	0	58	304.777	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	9.57	-45.64	0	4	-1	56	303.769	2	↓ MOL2 SDF SMILES Flexibase

62874798

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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	10.04	-60.48	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase

62874799

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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	10.01	-45.78	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase

62951133

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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)	3.34	7.95	-108.93	4	3	2	45	285.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.96	-27.3	3	3	1	43	284.427	3	↓ MOL2 SDF SMILES Flexibase

62959398

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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)	3.91	9.87	-5.28	0	3	0	40	279.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.28	-35.25	1	3	1	41	280.395	2	↓ MOL2 SDF SMILES Flexibase

65564982

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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	6.18	-39.85	3	6	1	79	344.435	6	↓ MOL2 SDF SMILES Flexibase

67172678

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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)	3.45	10.9	-11.73	0	5	0	66	323.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	11.32	-42.18	1	5	1	67	324.404	4	↓ MOL2 SDF SMILES Flexibase

40444366

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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)	3.07	6.06	-32.99	2	3	1	38	277.775	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.65	-5.65	1	3	0	36	276.767	2	↓ MOL2 SDF SMILES Flexibase

40444405

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44514686
36373784

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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)	2.86	6.13	-26.68	2	3	1	38	257.357	2	↓ MOL2 SDF SMILES Flexibase

70188633

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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)	2.04	7.32	-46.41	3	4	1	68	281.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.73	-84.32	4	4	2	69	282.391	3	↓ MOL2 SDF SMILES Flexibase

70190064

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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)	3.29	8.93	-77.83	3	3	2	34	271.408	4	↓ MOL2 SDF SMILES Flexibase

70190127

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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	9.24	-79.88	3	3	2	34	305.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.81	-44.77	2	3	1	33	304.845	4	↓ MOL2 SDF SMILES Flexibase

70190185

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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)	3.73	9.31	-73.84	3	3	2	34	285.435	4	↓ MOL2 SDF SMILES Flexibase

70194008

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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	8.95	-83.04	3	3	2	34	285.435	4	↓ MOL2 SDF SMILES Flexibase

70194010

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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	9.16	-83.44	3	3	2	34	285.435	4	↓ MOL2 SDF SMILES Flexibase

70194164

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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)	3.23	8.58	-87.36	3	3	2	34	271.408	4	↓ MOL2 SDF SMILES Flexibase

70194166

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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)	3.23	8.39	-87.45	3	3	2	34	271.408	4	↓ MOL2 SDF SMILES Flexibase

70194387

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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)	3.88	9.08	-91.78	3	3	2	34	305.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.66	-40.84	2	3	1	33	304.845	4	↓ MOL2 SDF SMILES Flexibase

70194388

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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)	3.88	8.88	-91.8	3	3	2	34	305.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.46	-40.84	2	3	1	33	304.845	4	↓ MOL2 SDF SMILES Flexibase

41470168

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41470170

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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)	3.31	10.74	-40.04	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41470170

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41470168

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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)	3.31	10.66	-39.82	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41478025

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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)	2.98	10.37	-40.8	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase

41478028

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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)	3.22	11.04	-40.33	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41478120

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41478123

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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)	3.22	10.96	-41.17	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41478123

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41478120

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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)	3.22	11.02	-40.77	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41478346

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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)	3.07	9.64	-33.01	1	4	0	58	270.332	3	↓ MOL2 SDF SMILES Flexibase

41478349

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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	10.04	-32.27	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase

41478382

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41478383
41478386
41478434
41478437

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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)	3.78	10.82	-32.9	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

41478383

Analogs

41478386
41478434
41478437
41478382

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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)	3.78	10.88	-32.88	1	4	0	58	298.386	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16708
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 = 16708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16708&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": "16708"        

    });
</script>

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