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ZINC Item

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61701174

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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)	3.44	5.42	-2.87	3	2	0	38	204.317	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.95	-34.7	4	2	1	43	205.325	3	↓ MOL2 SDF SMILES Flexibase

40235229

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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)	3.72	7.42	-36.38	3	2	1	31	233.379	4	↓ MOL2 SDF SMILES Flexibase

35367449

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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	7.47	-6.17	1	4	0	58	220.272	4	↓ MOL2 SDF SMILES Flexibase

52840484

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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	5.63	-7.49	3	5	0	84	235.287	4	↓ MOL2 SDF SMILES Flexibase

52856971

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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	7.68	-4.34	1	2	0	36	234.73	3	↓ MOL2 SDF SMILES Flexibase

52858177

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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	6.53	-9.95	3	2	0	38	268.813	4	↓ MOL2 SDF SMILES Flexibase

52904716

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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)	3.96	6.44	-10.6	3	2	0	38	268.813	4	↓ MOL2 SDF SMILES Flexibase

53884563

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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)	3.47	6.8	-3.54	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	7.1	-17.06	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53884565

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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)	3.47	6.56	-3.79	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	6.91	-20.45	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53885251

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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	6.21	-3.7	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53885252

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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	5.96	-4.87	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53885479

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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	6.21	-3.73	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.49	-20.92	2	2	0	25	238.326	4	↓ MOL2 SDF SMILES Flexibase

53885481

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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	5.97	-4.43	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.31	-24.62	2	2	0	25	238.326	4	↓ MOL2 SDF SMILES Flexibase

53885626

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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)	2.70	4.51	-5.05	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.1	-18.5	2	3	0	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53885628

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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)	2.70	4.42	-6.43	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.88	-23.57	2	3	0	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53885889

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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)	3.10	5.97	-3.64	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	6.48	-17.7	2	2	0	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53885891

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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)	3.10	5.69	-5.11	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	6.24	-22.52	2	2	0	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53885907

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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	6.81	-3.36	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.1	-15.87	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53885909

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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	6.57	-3.72	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.91	-19.11	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53885995

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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)	2.84	5.28	-3.88	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	5.87	-21.59	2	2	0	25	224.299	3	↓ MOL2 SDF SMILES Flexibase

53885998

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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)	2.84	5.18	-5.53	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	5.64	-27.06	2	2	0	25	224.299	3	↓ MOL2 SDF SMILES Flexibase

53886060

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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)	2.68	5.09	-4.5	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.3	-26.74	2	3	1	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53886063

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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)	2.68	4.91	-5.69	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.07	-30.3	2	3	1	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53886105

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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	5.98	-3.54	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	6.48	-16.52	2	2	0	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53886108

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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	5.71	-4.91	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	6.25	-21.17	2	2	0	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53886123

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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)	3.16	6.54	-3.97	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53886126

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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)	3.16	6.14	-5.15	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53886199

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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)	2.73	4.49	-4.87	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.1	-19.59	2	3	0	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53886201

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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)	2.73	4.4	-6.43	1	3	0	33	235.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	4.88	-24.43	2	3	0	34	236.335	4	↓ MOL2 SDF SMILES Flexibase

53923291

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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	6.38	-3.09	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.4	-28.03	2	2	1	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53923292

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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	6.48	-4.17	1	2	0	23	219.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.26	-32.56	2	2	1	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

53923323

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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)	2.79	5.6	-4.3	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

53923324

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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)	2.79	5.61	-5.34	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

53923331

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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)	3.59	6.75	-3.33	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	7.24	-15.68	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53923332

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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)	3.59	6.47	-4.7	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	7.02	-20.24	2	2	0	25	234.363	4	↓ MOL2 SDF SMILES Flexibase

53923399

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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)	3.50	7.05	-3.09	1	2	0	23	233.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.13	-28.03	2	2	1	25	234.363	3	↓ MOL2 SDF SMILES Flexibase

53923400

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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)	3.50	7.15	-4.26	1	2	0	23	233.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.95	-32.71	2	2	1	25	234.363	3	↓ MOL2 SDF SMILES Flexibase

53923445

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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	5.28	-3.87	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

53923446

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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)	2.81	5.19	-5.21	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

53923453

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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)	3.50	6.63	-3.86	1	2	0	23	233.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	7.13	-17.08	2	2	0	25	234.363	3	↓ MOL2 SDF SMILES Flexibase

53923454

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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	6.35	-5.22	1	2	0	23	233.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	6.92	-21.77	2	2	0	25	234.363	3	↓ MOL2 SDF SMILES Flexibase

58563238

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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)	2.90	6.82	-14.08	3	2	0	30	205.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	6.22	-2.86	2	2	0	29	204.317	3	↓ MOL2 SDF SMILES Flexibase

58563298

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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)	3.79	10.52	-44.89	0	3	-1	43	260.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	10.92	-40.75	1	3	0	45	261.365	6	↓ MOL2 SDF SMILES Flexibase

58563300

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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	10.8	-39.04	1	3	0	45	261.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	10.93	-44.28	0	3	-1	43	260.357	6	↓ MOL2 SDF SMILES Flexibase

69051745

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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)	1.64	4.2	-7.59	4	4	0	72	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	3.86	-28.33	5	4	1	74	248.35	4	↓ MOL2 SDF SMILES Flexibase

69052061

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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)	3.96	7.05	-4.48	3	4	0	64	276.38	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	7.56	-40.99	4	4	1	69	277.388	6	↓ MOL2 SDF SMILES Flexibase

62788047

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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	6.54	-9.28	3	2	0	38	268.813	4	↓ MOL2 SDF SMILES Flexibase

62790847

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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	7.76	-4.76	1	2	0	36	234.73	3	↓ MOL2 SDF SMILES Flexibase

62795260

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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	6.58	-10.03	3	2	0	38	268.813	4	↓ MOL2 SDF SMILES Flexibase

62795585

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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)	4.09	7.92	-47.18	1	3	-1	52	252.721	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6061
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 = 6061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6061&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": "6061"        

    });
</script>

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