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ZINC Item

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33222436

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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)	3.69	8.61	-9.74	0	4	0	33	450.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	10.87	-47.99	1	4	1	34	451.328	4	↓ MOL2 SDF SMILES Flexibase

33222439

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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	8.32	-8.81	0	4	0	33	470.738	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.65	-52.28	1	4	1	34	471.746	4	↓ MOL2 SDF SMILES Flexibase

34753083

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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)	6.85	15.52	-11.17	0	6	0	51	532.725	12	↓ MOL2 SDF SMILES Flexibase

46671954

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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)	3.86	8.75	-19.16	2	6	0	65	422.573	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	10.94	-52.64	3	6	1	66	423.581	6	↓ MOL2 SDF SMILES Flexibase

52041710

Analogs

55625451
55626196

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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)	2.79	7.69	-10.96	0	4	0	33	342.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.9	-54.25	1	4	1	34	343.422	4	↓ MOL2 SDF SMILES Flexibase

20123705

Analogs

25136382
5043088

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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	6.33	-13.93	1	5	0	53	337.423	4	↓ MOL2 SDF SMILES Flexibase

52951223

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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	8.08	-12.27	2	6	0	65	394.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.95	-52.48	3	6	1	66	395.527	5	↓ MOL2 SDF SMILES Flexibase

52951547

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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)	2.75	7.73	-12.13	2	6	0	65	394.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	9.93	-52.85	3	6	1	66	395.527	5	↓ MOL2 SDF SMILES Flexibase

19726893

Analogs

45661976

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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	5.98	-11.29	2	4	0	50	329.831	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	8.26	-44.98	3	4	1	51	330.839	3	↓ MOL2 SDF SMILES Flexibase

19726894

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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)	1.92	6.02	-8.45	2	4	0	50	329.831	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	8.29	-43.33	3	4	1	51	330.839	3	↓ MOL2 SDF SMILES Flexibase

19726895

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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)	1.95	6.03	-8.53	2	4	0	50	329.831	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	8.29	-44.96	3	4	1	51	330.839	3	↓ MOL2 SDF SMILES Flexibase

20494242

Analogs

31946048
3350776
9905955

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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	8.46	-7.19	0	3	0	24	348.368	4	↓ MOL2 SDF SMILES Flexibase

20613822

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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)	3.38	9.08	-8.8	0	3	0	24	373.294	3	↓ MOL2 SDF SMILES Flexibase

20893026

Analogs

31030688

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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)	1.30	3.67	-19.16	3	6	0	79	338.411	4	↓ MOL2 SDF SMILES Flexibase

20893071

Analogs

52943279
52943290
61469139
70303534
71149274

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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)	3.18	7.92	-11.15	0	4	0	33	324.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	10.15	-45.38	1	4	1	34	325.432	4	↓ MOL2 SDF SMILES Flexibase

20893077

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36866267

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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)	1.49	9.03	-19.72	0	5	0	44	397.544	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	11.25	-50.6	1	5	1	45	398.552	6	↓ MOL2 SDF SMILES Flexibase

21539986

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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)	3.90	7.21	-12.99	0	5	0	42	412.383	7	↓ MOL2 SDF SMILES Flexibase

22652116

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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	9.6	-8.63	0	3	0	24	358.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	11.92	-47.1	1	3	1	25	359.44	4	↓ MOL2 SDF SMILES Flexibase

22654362

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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)	3.13	8.05	-10.93	0	3	0	24	350.796	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	10.38	-60.31	1	3	1	25	351.804	3	↓ MOL2 SDF SMILES Flexibase

22690938

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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	9.11	-20.65	1	5	0	53	393.531	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.37	-55.76	2	5	1	54	394.539	5	↓ MOL2 SDF SMILES Flexibase

22696534

Analogs

3356461

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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)	1.93	7.85	-11.79	0	4	0	47	305.381	3	↓ MOL2 SDF SMILES Flexibase

12855239

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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)	4.57	8.75	-8.58	0	4	0	33	415.267	5	↓ MOL2 SDF SMILES Flexibase

12855566

Analogs

5847298
5847306

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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	6.49	-12.17	0	5	0	42	358.413	5	↓ MOL2 SDF SMILES Flexibase

13008249

Analogs

19481837
19837131
19839600
19840384
30691651

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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)	2.72	4.54	-13.77	1	5	0	53	326.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.38	-57.11	0	5	-1	56	325.388	4	↓ MOL2 SDF SMILES Flexibase

36753866

Analogs

19782513

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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	8.86	-12.04	0	6	0	69	359.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	11.08	-63.16	1	6	1	71	360.821	4	↓ MOL2 SDF SMILES Flexibase

13011217

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)	2.96	7.69	-14.57	0	6	0	59	404.413	7	↓ MOL2 SDF SMILES Flexibase

22991807

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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)	2.21	5.53	-15.33	1	7	0	79	431.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.8	-58.4	2	7	1	80	432.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	5.6	-39.91	0	7	-1	81	430.55	8	↓ MOL2 SDF SMILES Flexibase

23004572

Analogs

25516478
25516482

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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	4.87	-31.02	3	7	0	96	384.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	6.78	-60.68	4	7	1	97	385.419	4	↓ MOL2 SDF SMILES Flexibase

23004574

Analogs

25516478
25516482

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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	5	-26.55	3	7	0	96	384.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	6.85	-55.14	4	7	1	97	385.419	4	↓ MOL2 SDF SMILES Flexibase

23004670

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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)	2.16	8.18	-16.64	0	4	0	47	341.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	10.44	-61.15	1	4	1	49	342.369	3	↓ MOL2 SDF SMILES Flexibase

23004882

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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)	2.78	9.57	-12.36	0	6	0	69	359.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	11.09	-44.09	1	6	1	71	360.821	4	↓ MOL2 SDF SMILES Flexibase

23004956

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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)	1.44	5.34	-26.14	3	7	0	96	400.866	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.25	-58.2	4	7	1	97	401.874	4	↓ MOL2 SDF SMILES Flexibase

23004958

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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)	1.44	5.41	-22.52	3	7	0	96	400.866	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.27	-54.02	4	7	1	97	401.874	4	↓ MOL2 SDF SMILES Flexibase

23004961

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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)	3.60	9.08	-9.22	0	3	0	24	346.833	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.84	-53.88	1	3	1	25	347.841	3	↓ MOL2 SDF SMILES Flexibase

23004964

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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)	3.60	9.05	-7.92	0	3	0	24	346.833	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	11.06	-50.93	1	3	1	25	347.841	3	↓ MOL2 SDF SMILES Flexibase

23004992

Analogs

38224097

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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)	3.54	8.27	-8.23	0	4	0	33	379.287	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.54	-45.09	1	4	1	34	380.295	4	↓ MOL2 SDF SMILES Flexibase

23005392

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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)	2.72	8.48	-10.59	0	4	0	47	357.816	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	10.84	-53.29	1	4	1	49	358.824	3	↓ MOL2 SDF SMILES Flexibase

23005494

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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)	3.77	8.8	-7.42	0	3	0	24	411.702	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	11.05	-45.24	1	3	1	25	412.71	3	↓ MOL2 SDF SMILES Flexibase

62580624

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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)	2.06	5.01	-48.02	0	6	-1	72	406.915	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.26	-70.33	1	6	0	73	407.923	5	↓ MOL2 SDF SMILES Flexibase

54707167

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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)	3.12	9.45	-9.87	0	5	0	50	408.832	5	↓ MOL2 SDF SMILES Flexibase

54707169

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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)	3.12	9.29	-8.15	0	5	0	50	408.832	5	↓ MOL2 SDF SMILES Flexibase

54707532

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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)	2.93	8.41	-10.21	0	6	0	59	402.878	6	↓ MOL2 SDF SMILES Flexibase

54707534

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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)	2.93	8.4	-12.05	0	6	0	59	402.878	6	↓ MOL2 SDF SMILES Flexibase

13425503

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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)	1.87	5.11	-14.63	0	8	0	70	430.501	8	↓ MOL2 SDF SMILES Flexibase

58519781

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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)	3.01	9.17	-13.33	0	5	0	50	390.842	5	↓ MOL2 SDF SMILES Flexibase

58519784

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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)	3.01	9.22	-10.83	0	5	0	50	390.842	5	↓ MOL2 SDF SMILES Flexibase

58519790

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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)	3.78	10.55	-9.59	0	5	0	50	400.906	6	↓ MOL2 SDF SMILES Flexibase

58519793

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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)	3.78	10.73	-11.62	0	5	0	50	400.906	6	↓ MOL2 SDF SMILES Flexibase

58523062

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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)	3.80	8.78	-14.28	0	5	0	42	388.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	10.69	-54.09	1	5	1	43	389.903	5	↓ MOL2 SDF SMILES Flexibase

60476182

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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)	1.55	5.1	-14.36	2	5	0	67	355.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.31	-57.49	3	5	1	68	356.421	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12933
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 = 12933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12933&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": "12933"        

    });
</script>

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