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ZINC Item

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71512132

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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)	0.99	3.94	-62.09	1	5	0	71	210.233	3	↓ MOL2 SDF SMILES Flexibase

36754357

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41362313
41362403
41362566
41362752
41362754

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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)	1.48	2.97	-34.39	3	4	1	56	238.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	3.29	-106.5	4	4	2	58	239.363	3	↓ MOL2 SDF SMILES Flexibase

57920389

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Popular Name: tert-butyl tert-butyl

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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)	1.41	3.46	-42.54	3	8	1	98	381.497	8	↓ MOL2 SDF SMILES Flexibase

57920395

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Popular Name: tert-butyl tert-butyl

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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)	1.41	3.17	-42.52	3	8	1	98	381.497	8	↓ MOL2 SDF SMILES Flexibase

62844282

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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)	2.48	6.88	-58.98	1	5	0	71	280.368	4	↓ MOL2 SDF SMILES Flexibase

62844484

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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)	0.98	5.27	-59.98	1	5	0	71	252.314	3	↓ MOL2 SDF SMILES Flexibase

66422956

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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)	1.48	6.22	-37.06	1	4	1	40	267.393	5	↓ MOL2 SDF SMILES Flexibase

62846534

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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	7.04	-58.29	1	5	0	71	294.395	5	↓ MOL2 SDF SMILES Flexibase

62846792

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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)	1.31	6.05	-59.02	1	5	0	71	266.341	4	↓ MOL2 SDF SMILES Flexibase

62847327

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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)	1.87	6.8	-59.34	1	5	0	71	280.368	5	↓ MOL2 SDF SMILES Flexibase

62876422

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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)	2.48	7.06	-45.06	1	5	0	71	280.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.25	-46.29	0	5	-1	69	279.36	4	↓ MOL2 SDF SMILES Flexibase

62876423

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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)	2.48	6.74	-45.02	1	5	0	71	280.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.95	-46.59	0	5	-1	69	279.36	4	↓ MOL2 SDF SMILES Flexibase

62877008

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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)	0.98	5.46	-46.41	1	5	0	71	252.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.6	-48.04	0	5	-1	69	251.306	3	↓ MOL2 SDF SMILES Flexibase

62877009

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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)	0.98	5.73	-45.16	1	5	0	71	252.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.83	-47.17	0	5	-1	69	251.306	3	↓ MOL2 SDF SMILES Flexibase

62877469

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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	7.3	-39.85	1	5	0	71	294.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.8	-51.33	0	5	-1	69	293.387	5	↓ MOL2 SDF SMILES Flexibase

62877470

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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	7.19	-43.67	1	5	0	71	294.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.42	-45.69	0	5	-1	69	293.387	5	↓ MOL2 SDF SMILES Flexibase

62877745

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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)	1.31	6	-41.16	1	5	0	71	266.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.42	-52.95	0	5	-1	69	265.333	4	↓ MOL2 SDF SMILES Flexibase

62877746

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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)	1.31	5.9	-44.61	1	5	0	71	266.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.04	-47	0	5	-1	69	265.333	4	↓ MOL2 SDF SMILES Flexibase

62878424

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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)	1.87	6.99	-44.86	1	5	0	71	280.368	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	5.11	-47.12	0	5	-1	69	279.36	5	↓ MOL2 SDF SMILES Flexibase

62878425

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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)	1.87	7.11	-38.29	1	5	0	71	280.368	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	5.43	-52.28	0	5	-1	69	279.36	5	↓ MOL2 SDF SMILES Flexibase

69564035

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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	0.22	-48.71	4	7	1	103	331.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	-0.15	-46.12	3	7	0	105	330.454	6	↓ MOL2 SDF SMILES Flexibase

69564038

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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	-0.07	-49.72	4	7	1	103	331.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	-0.44	-46.67	3	7	0	105	330.454	6	↓ MOL2 SDF SMILES Flexibase

66879825

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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)	0.88	3.04	-47.11	1	6	1	68	316.447	5	↓ MOL2 SDF SMILES Flexibase

66882512

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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)	2.38	4.15	-47.62	1	6	1	68	344.501	6	↓ MOL2 SDF SMILES Flexibase

65501297

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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	6.96	-38.36	1	3	1	30	291.337	4	↓ MOL2 SDF SMILES Flexibase

65501303

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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	6.67	-38.46	1	3	1	30	291.337	4	↓ MOL2 SDF SMILES Flexibase

55487554

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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)	3.23	7.27	-37.09	1	5	1	57	295.403	6	↓ MOL2 SDF SMILES Flexibase

55487557

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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)	3.23	7.55	-36.97	1	5	1	57	295.403	6	↓ MOL2 SDF SMILES Flexibase

55487576

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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)	1.97	2.69	-33.86	2	4	1	51	239.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	0.51	-5.74	1	4	0	49	238.331	3	↓ MOL2 SDF SMILES Flexibase

55487579

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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)	1.97	2.4	-33.94	2	4	1	51	239.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	0.23	-6.07	1	4	0	49	238.331	3	↓ MOL2 SDF SMILES Flexibase

69720129

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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	2.44	-35.74	3	4	1	56	224.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	2.72	-115.67	4	4	2	58	225.336	2	↓ MOL2 SDF SMILES Flexibase

69720131

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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	2.32	-35.46	3	4	1	56	224.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	2.61	-116.63	4	4	2	58	225.336	2	↓ MOL2 SDF SMILES Flexibase

65575542

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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)	1.90	5.6	-47.13	1	5	1	51	294.419	4	↓ MOL2 SDF SMILES Flexibase

69814644

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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)	2.08	3.73	-46.94	2	6	1	77	344.501	8	↓ MOL2 SDF SMILES Flexibase

70188161

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41362403

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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)	2.25	4.38	-95.35	4	4	2	58	267.417	5	↓ MOL2 SDF SMILES Flexibase

70188426

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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)	0.74	3.37	-95.62	4	4	2	58	239.363	4	↓ MOL2 SDF SMILES Flexibase

70189670

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41362403

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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	6.54	-91.33	3	4	2	47	281.444	6	↓ MOL2 SDF SMILES Flexibase

70189886

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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	5.25	-91.63	3	4	2	47	253.39	5	↓ MOL2 SDF SMILES Flexibase

70192965

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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)	3.17	4	-43.18	2	4	1	46	280.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.08	-102.14	3	4	2	47	281.444	6	↓ MOL2 SDF SMILES Flexibase

70192967

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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)	3.17	4.74	-42.35	2	4	1	46	280.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.37	-104.01	3	4	2	47	281.444	6	↓ MOL2 SDF SMILES Flexibase

70193128

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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)	1.66	2.61	-44.23	2	4	1	46	252.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.78	-102.22	3	4	2	47	253.39	5	↓ MOL2 SDF SMILES Flexibase

70193130

Analogs

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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)	1.66	3.35	-43.15	2	4	1	46	252.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.06	-104.1	3	4	2	47	253.39	5	↓ MOL2 SDF SMILES Flexibase

49333194

Analogs

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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)	3.14	3.18	-42.01	2	6	1	69	282.364	5	↓ MOL2 SDF SMILES Flexibase

41646427

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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)	3.23	7.31	-43.27	1	5	1	57	295.403	6	↓ MOL2 SDF SMILES Flexibase

49572726

Analogs

38000051

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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)	1.72	6.01	-43.88	1	5	1	57	267.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.07	-112.05	2	5	2	58	268.357	5	↓ MOL2 SDF SMILES Flexibase

49572735

Analogs

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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)	0.47	1.38	-34.45	2	4	1	51	211.285	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	2.43	-100.84	3	4	2	52	212.293	2	↓ MOL2 SDF SMILES Flexibase

49572736

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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)	0.47	1.1	-34.46	2	4	1	51	211.285	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	2.16	-100.59	3	4	2	52	212.293	2	↓ MOL2 SDF SMILES Flexibase

49572746

Analogs

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Popular Name: methyl methyl

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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	5.09	-44.13	1	5	1	57	253.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	6.15	-112.1	2	5	2	58	254.33	4	↓ MOL2 SDF SMILES Flexibase

49572757

Analogs

53118929
53126749
53126751
53126753

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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)	0.98	1.76	-32.3	2	4	1	51	225.312	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	2.82	-94.55	3	4	2	52	226.32	3	↓ MOL2 SDF SMILES Flexibase

49572758

Analogs

53118929
53126749
53126751
53126753

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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)	0.98	2.05	-31.42	2	4	1	51	225.312	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	3.1	-96.91	3	4	2	52	226.32	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28005
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 = 28005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28005&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": "28005"        

    });
</script>

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