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ZINC Item

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52812872

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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)	0.72	1.2	-42.1	4	5	1	86	256.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	0.85	-12.77	3	5	0	85	255.343	2	↓ MOL2 SDF SMILES Flexibase

36330997

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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)	0.34	-0.33	-14.44	3	5	0	85	241.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	0.12	-42.95	4	5	1	86	242.324	2	↓ MOL2 SDF SMILES Flexibase

36331003

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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)	0.12	0.34	-12.9	3	5	0	85	241.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	0.69	-43.67	4	5	1	86	242.324	2	↓ MOL2 SDF SMILES Flexibase

36331050

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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)	0.52	-1.74	-15.22	3	6	0	94	271.342	3	↓ MOL2 SDF SMILES Flexibase

36331055

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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)	0.90	-0.81	-15.14	3	6	0	94	285.369	4	↓ MOL2 SDF SMILES Flexibase

36331064

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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)	1.26	0.1	-14.88	3	6	0	94	299.396	4	↓ MOL2 SDF SMILES Flexibase

36331066

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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)	1.40	-0.01	-14.98	3	6	0	94	299.396	5	↓ MOL2 SDF SMILES Flexibase

36331072

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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	0.69	-14.84	3	6	0	94	313.423	5	↓ MOL2 SDF SMILES Flexibase

36331087

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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)	1.71	1.8	-14.19	3	6	0	94	313.423	4	↓ MOL2 SDF SMILES Flexibase

36332007

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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)	0.39	2.16	-15.51	1	5	0	83	251.311	2	↓ MOL2 SDF SMILES Flexibase

36332008

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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)	0.45	2.15	-17.53	1	5	0	83	251.311	2	↓ MOL2 SDF SMILES Flexibase

36332011

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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)	0.39	2.63	-14.97	1	5	0	83	251.311	2	↓ MOL2 SDF SMILES Flexibase

36332086

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43396717

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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)	0.49	0.96	-22.87	3	5	0	85	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	1.42	-63.45	4	5	1	86	286.402	3	↓ MOL2 SDF SMILES Flexibase

36332088

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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)	0.44	1	-20.31	3	5	0	85	285.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	1.46	-58.32	4	5	1	86	286.402	3	↓ MOL2 SDF SMILES Flexibase

36332090

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43396717

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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)	0.44	1.46	-19.62	3	5	0	85	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	1.82	-59.62	4	5	1	86	286.402	3	↓ MOL2 SDF SMILES Flexibase

36332206

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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)	1.35	2.73	-60.5	1	6	-1	99	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	3.16	-47.99	2	6	0	100	304.755	3	↓ MOL2 SDF SMILES Flexibase

36332208

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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)	1.57	2.78	-48.75	1	6	-1	99	303.747	3	↓ MOL2 SDF SMILES Flexibase

36332211

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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)	0.55	2.82	-57.37	2	6	0	100	270.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	2.34	-52.36	1	6	-1	99	269.302	3	↓ MOL2 SDF SMILES Flexibase

36332219

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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)	0.87	3.33	-50.61	1	6	-1	99	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	3.66	-51.61	2	6	0	100	304.755	3	↓ MOL2 SDF SMILES Flexibase

36332222

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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)	0.26	2.76	-55.45	2	6	0	100	270.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	2.31	-56.07	1	6	-1	99	269.302	3	↓ MOL2 SDF SMILES Flexibase

36332224

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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)	0.21	3.34	-55.71	2	6	0	100	270.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	3.01	-51.85	1	6	-1	99	269.302	3	↓ MOL2 SDF SMILES Flexibase

36332225

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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)	1.67	2.39	-13.9	1	4	0	59	305.197	2	↓ MOL2 SDF SMILES Flexibase

36332228

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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)	0.60	3.13	-16.95	1	7	0	105	271.298	3	↓ MOL2 SDF SMILES Flexibase

36332231

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37982159
37982160

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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)	1.59	2.74	-14.79	1	4	0	59	294.298	3	↓ MOL2 SDF SMILES Flexibase

36332236

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37982171
37982172

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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)	2.14	3.26	-11.23	1	4	0	59	295.191	2	↓ MOL2 SDF SMILES Flexibase

36332238

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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)	0.82	2.49	-18.39	1	7	0	105	271.298	3	↓ MOL2 SDF SMILES Flexibase

36332244

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37982223
37982224

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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)	-0.54	-0.64	-16.59	3	6	0	102	269.326	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	-0.3	-51.98	4	6	1	103	270.334	3	↓ MOL2 SDF SMILES Flexibase

36332247

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37987062
37987063

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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)	1.53	3.37	-12.7	1	4	0	59	294.298	3	↓ MOL2 SDF SMILES Flexibase

36332249

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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)	0.85	4.05	-14.07	1	6	0	85	298.364	5	↓ MOL2 SDF SMILES Flexibase

36332251

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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)	1.14	2.9	-43.29	2	4	1	60	241.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	2.43	-13.89	1	4	0	59	240.328	2	↓ MOL2 SDF SMILES Flexibase

36332261

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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)	0.69	2.26	-44.04	2	4	1	60	227.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	1.8	-13.98	1	4	0	59	226.301	2	↓ MOL2 SDF SMILES Flexibase

36332264

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37982209
37982210

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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)	1.21	3.72	-14.38	1	5	0	83	279.365	2	↓ MOL2 SDF SMILES Flexibase

36332302

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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)	1.53	2.27	-14.01	1	4	0	59	260.746	2	↓ MOL2 SDF SMILES Flexibase

36332360

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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)	1.32	2.76	-11.98	1	4	0	59	260.746	2	↓ MOL2 SDF SMILES Flexibase

36332370

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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)	0.90	3.31	-16.85	1	6	0	85	298.364	5	↓ MOL2 SDF SMILES Flexibase

36332373

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37982161
37982162

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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	3.72	-11.91	1	4	0	59	328.743	3	↓ MOL2 SDF SMILES Flexibase

36332528

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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)	1.62	3.53	-13.51	1	7	0	105	305.743	3	↓ MOL2 SDF SMILES Flexibase

54700614

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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)	0.80	2.29	-12.56	1	4	0	59	244.291	2	↓ MOL2 SDF SMILES Flexibase

42139320

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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)	-0.91	-2.77	-16.58	5	7	0	128	284.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.91	-2.44	-48.97	6	7	1	129	285.349	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22559
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 = 22559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22559&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": "22559"        

    });
</script>

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