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ZINC Item

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52036917

Analogs

37987000

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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)	2.65	7.19	-41.49	3	5	1	58	345.389	7	↓ MOL2 SDF SMILES Flexibase

52812529

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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)	2.20	8.17	-43.1	2	6	1	75	265.337	4	↓ MOL2 SDF SMILES Flexibase

52812651

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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)	1.34	5.03	-81.83	5	4	2	57	222.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.69	-36.03	4	4	1	55	221.328	2	↓ MOL2 SDF SMILES Flexibase

52812735

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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	8.91	-43.93	2	6	1	75	279.364	5	↓ MOL2 SDF SMILES Flexibase

52812887

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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)	0.72	1.63	-37.07	4	6	1	90	285.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.28	-12.38	3	6	0	88	284.385	3	↓ MOL2 SDF SMILES Flexibase

52813000

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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)	1.23	5.28	-48.95	3	6	1	87	237.283	3	↓ MOL2 SDF SMILES Flexibase

52813188

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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)	2.22	6.42	-83.3	5	4	2	57	250.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.09	-35.26	4	4	1	55	249.382	4	↓ MOL2 SDF SMILES Flexibase

52813324

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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	7.18	-77.3	4	4	2	48	250.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.71	-35.46	3	4	1	47	249.382	3	↓ MOL2 SDF SMILES Flexibase

52928121

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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)	1.48	7.6	-35.42	2	5	1	56	264.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	7.94	-89.33	3	5	2	57	265.357	5	↓ MOL2 SDF SMILES Flexibase

19436215

Analogs

42679904

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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)	-0.17	4.51	-39.29	4	6	1	79	264.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	4.73	-94.91	5	6	2	80	265.361	3	↓ MOL2 SDF SMILES Flexibase

19439540

Analogs

37981605
42681536

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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)	1.27	7.98	-41.76	1	4	1	44	231.323	2	↓ MOL2 SDF SMILES Flexibase

19440744

Analogs

42681537

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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)	1.27	7	-39.24	1	4	1	44	231.323	2	↓ MOL2 SDF SMILES Flexibase

37066437

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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)	2.58	7.59	-38.6	3	5	1	56	293.435	4	↓ MOL2 SDF SMILES Flexibase

37066438

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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)	2.52	6.62	-37.73	3	5	1	56	293.435	5	↓ MOL2 SDF SMILES Flexibase

37066440

Analogs

42614897

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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	5.92	-37.93	3	5	1	56	279.408	5	↓ MOL2 SDF SMILES Flexibase

37066441

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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)	2.13	6.04	-38.17	3	5	1	56	279.408	4	↓ MOL2 SDF SMILES Flexibase

37066442

Analogs

42614893

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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)	1.77	5.13	-37.99	3	5	1	56	265.381	4	↓ MOL2 SDF SMILES Flexibase

37066443

Analogs

42614891

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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)	1.39	4.02	-41.55	3	5	1	56	251.354	3	↓ MOL2 SDF SMILES Flexibase

37067123

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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)	1.60	1.83	-10.41	3	7	0	90	294.355	5	↓ MOL2 SDF SMILES Flexibase

23042532

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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)	0.18	3.16	-53.66	4	8	1	118	280.308	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	0.96	-14.54	3	8	0	117	279.3	5	↓ MOL2 SDF SMILES Flexibase

54700545

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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)	1.88	5.89	-8.52	1	5	0	54	267.304	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.23	-39.85	2	5	1	56	268.312	4	↓ MOL2 SDF SMILES Flexibase

54700570

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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)	1.43	6.14	-36.29	2	3	1	29	210.276	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	6.47	-87.66	3	3	2	31	211.284	2	↓ MOL2 SDF SMILES Flexibase

54700658

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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)	0.16	3.03	-41.03	4	5	1	72	253.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	0.83	-10.47	3	5	0	71	252.293	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	3.37	-96.06	5	5	2	74	254.309	4	↓ MOL2 SDF SMILES Flexibase

54700703

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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)	1.81	6.8	-35.02	2	3	1	29	224.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	7.13	-87.78	3	3	2	31	225.311	3	↓ MOL2 SDF SMILES Flexibase

54700821

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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	7.54	-35.69	2	3	1	29	238.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.88	-89.22	3	3	2	31	239.338	4	↓ MOL2 SDF SMILES Flexibase

24985218

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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)	2.60	3.23	-47.7	4	6	1	88	355.528	5	↓ MOL2 SDF SMILES Flexibase

54701004

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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)	0.84	3.91	-41.08	3	3	1	42	196.249	2	↓ MOL2 SDF SMILES Flexibase

24985276

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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)	1.46	3.05	-38.61	5	5	1	85	277.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	3.34	-87.9	6	5	2	86	278.4	3	↓ MOL2 SDF SMILES Flexibase

26140990

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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	3.19	-12.66	1	5	0	62	323.34	4	↓ MOL2 SDF SMILES Flexibase

52472993

Analogs

25048450

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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	7.84	-13.56	1	7	0	91	320.393	6	↓ MOL2 SDF SMILES Flexibase

52472998

Analogs

52218305

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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)	2.67	8.54	-13.5	1	7	0	91	320.393	6	↓ MOL2 SDF SMILES Flexibase

14250555

Analogs

14327535
37248238
48566582

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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)	2.12	7.29	-47.24	2	6	1	75	265.337	4	↓ MOL2 SDF SMILES Flexibase

69465882

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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)	2.92	5.87	-10.36	1	5	0	54	328.21	4	↓ MOL2 SDF SMILES Flexibase

69466072

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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)	3.35	7.52	-41.54	2	3	1	29	299.236	4	↓ MOL2 SDF SMILES Flexibase

69466150

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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	8.6	-41.53	1	3	1	21	299.236	3	↓ MOL2 SDF SMILES Flexibase

65542601

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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)	1.29	5.37	-45.48	3	6	1	82	308.793	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.2	-10.7	2	6	0	81	307.785	4	↓ MOL2 SDF SMILES Flexibase

69978630

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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)	2.42	7.31	-29.12	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.87	-7.74	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	9.48	-86.86	3	5	2	57	307.438	6	↓ MOL2 SDF SMILES Flexibase

70003683

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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)	2.55	8.57	-89.85	3	4	2	40	333.398	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	8.14	-46.93	2	4	1	39	332.39	8	↓ MOL2 SDF SMILES Flexibase

48936005

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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)	1.50	7.8	-43.45	2	7	1	99	276.32	4	↓ MOL2 SDF SMILES Flexibase

48936394

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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)	2.01	8.55	-44.33	2	7	1	99	290.347	5	↓ MOL2 SDF SMILES Flexibase

48936737

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Draw Identity 99% 90% 80% 70%

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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)	1.13	7.14	-44.39	2	7	1	99	262.293	3	↓ MOL2 SDF SMILES Flexibase

48962330

Analogs

44682122
44682125

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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	2.47	-49.63	4	5	1	72	253.301	4	↓ MOL2 SDF SMILES Flexibase

48962331

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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)	1.20	2.15	-16.17	1	5	0	62	273.333	3	↓ MOL2 SDF SMILES Flexibase

48962398

Analogs

44682122
44682125

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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)	1.43	3.94	-49.69	3	5	1	58	267.328	4	↓ MOL2 SDF SMILES Flexibase

48982985

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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)	1.29	5.13	-12.94	1	8	0	100	280.284	4	↓ MOL2 SDF SMILES Flexibase

48983029

Analogs

39955715

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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)	0.87	5.29	-10.83	1	6	0	78	260.297	3	↓ MOL2 SDF SMILES Flexibase

48983041

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)	1.08	5.8	-12.74	1	8	0	100	280.284	4	↓ MOL2 SDF SMILES Flexibase

37248220

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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)	2.82	7.57	-37.59	2	3	1	29	294.728	3	↓ MOL2 SDF SMILES Flexibase

37248226

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)	2.22	6.57	-41.85	2	3	1	29	260.283	3	↓ MOL2 SDF SMILES Flexibase

37248228

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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)	0.84	7.19	-82.28	3	5	1	71	236.295	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.86	-62.19	2	5	0	69	235.287	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19996
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 = 19996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19996&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": "19996"        

    });
</script>

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