ZINC 12

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19961402

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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)	3.46	9.78	-18.58	3	7	0	111	391.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	8.61	-38.09	2	7	-1	114	390.81	3	↓ MOL2 SDF SMILES Flexibase

19961398

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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)	3.46	9.9	-12.55	3	7	0	111	391.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	8.19	-43.08	2	7	-1	114	390.81	3	↓ MOL2 SDF SMILES Flexibase

19961410

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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)	3.46	9.87	-16.24	3	7	0	111	391.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	8.72	-40.63	2	7	-1	114	390.81	3	↓ MOL2 SDF SMILES Flexibase

19961406

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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)	3.46	9.78	-18.39	3	7	0	111	391.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	8.61	-37.92	2	7	-1	114	390.81	3	↓ MOL2 SDF SMILES Flexibase

20729999

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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)	2.61	3.09	-9.49	0	7	0	98	268.232	3	↓ MOL2 SDF SMILES Flexibase

148556

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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)	0.93	-0.4	-66.63	1	7	-1	118	267.224	3	↓ MOL2 SDF SMILES Flexibase

2240296

Analogs

8743486

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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	-1.42	-16.78	1	5	0	67	351.793	1	↓ MOL2 SDF SMILES Flexibase

31812464

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31816009

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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)	1.33	3.26	-50.87	3	9	1	111	388.448	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	-1.53	-14.3	2	9	0	113	387.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	1.17	-14.68	2	9	0	110	387.44	9	↓ MOL2 SDF SMILES Flexibase

36360589

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36353971
36353973

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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)	3.92	8.33	-29.49	2	6	1	67	414.485	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.27	9.69	-14.91	1	6	0	62	413.477	4	↓ MOL2 SDF SMILES Flexibase

36360588

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36353971
36353973

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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)	3.92	9.17	-28.45	2	6	1	67	414.485	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.27	9.8	-16.39	1	6	0	62	413.477	4	↓ MOL2 SDF SMILES Flexibase

31810629

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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)	2.15	10.2	-39.98	1	5	1	43	351.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	9.92	-12.25	0	5	0	41	350.397	3	↓ MOL2 SDF SMILES Flexibase

31815059

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31815056

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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)	2.06	6.84	-23.64	1	7	0	94	344.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.94	-44.09	0	7	-1	100	343.388	4	↓ MOL2 SDF SMILES Flexibase

31815056

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31815059

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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)	2.06	6.85	-23.64	1	7	0	94	344.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.94	-44.09	0	7	-1	100	343.388	4	↓ MOL2 SDF SMILES Flexibase

31820450

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31820454

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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)	2.94	2.41	-55.84	1	7	-1	99	399.228	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.75	5.1	-53.04	1	7	-1	96	399.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	4.28	-14.53	2	7	0	96	400.236	2	↓ MOL2 SDF SMILES Flexibase

31820454

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31820450

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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)	2.94	2.16	-50.92	1	7	-1	99	399.228	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.75	4.91	-46.27	1	7	-1	96	399.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	4.04	-11.75	2	7	0	96	400.236	2	↓ MOL2 SDF SMILES Flexibase

6733543

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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)	2.13	4.54	-36.85	0	5	-1	66	256.694	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.06	-7.41	1	5	0	68	257.702	4	↓ MOL2 SDF SMILES Flexibase

32106375

Analogs

32106372

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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)	4.14	11.5	-46.94	2	6	0	73	461.587	8	↓ MOL2 SDF SMILES Flexibase

32106372

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32106375

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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)	4.14	11.64	-48.3	2	6	0	73	461.587	8	↓ MOL2 SDF SMILES Flexibase

36353793

Analogs

36353792

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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)	1.68	10.46	-95.95	1	6	-1	90	301.322	4	↓ MOL2 SDF SMILES Flexibase

36353792

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36353793

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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)	1.68	10.45	-93.13	1	6	-1	90	301.322	4	↓ MOL2 SDF SMILES Flexibase

31814609

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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	5.13	-16.34	1	3	0	57	281.134	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	4.06	-39.75	0	3	-1	60	280.126	1	↓ MOL2 SDF SMILES Flexibase

8666452

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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)	1.78	8.47	-62.22	2	8	-1	120	389.391	4	↓ MOL2 SDF SMILES Flexibase

31813550

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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)	3.44	9.74	-28.85	1	7	0	98	397.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.68	-56.61	0	7	-1	105	396.448	4	↓ MOL2 SDF SMILES Flexibase

36357055

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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)	1.86	15.52	-61.68	1	9	-1	119	442.883	6	↓ MOL2 SDF SMILES Flexibase

32074222

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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)	1.07	4.67	-20.36	2	8	0	104	358.398	6	↓ MOL2 SDF SMILES Flexibase

32072248

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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)	4.23	9.71	-42.58	2	6	0	73	448.35	7	↓ MOL2 SDF SMILES Flexibase

32072246

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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)	4.23	9.84	-42.06	2	6	0	73	448.35	7	↓ MOL2 SDF SMILES Flexibase

36359746

Analogs

12376930

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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)	4.08	5.7	-57.07	2	6	-1	102	423.857	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.89	8.31	-51.5	2	6	-1	98	423.857	2	↓ MOL2 SDF SMILES Flexibase

36359745

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12376930

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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)	4.08	5.69	-56.89	2	6	-1	102	423.857	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.89	8.3	-51.17	2	6	-1	98	423.857	2	↓ MOL2 SDF SMILES Flexibase

31772745

Analogs

31772742

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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	-0.61	-62.62	2	8	1	119	411.547	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	-3.14	-24.64	1	8	0	118	410.539	7	↓ MOL2 SDF SMILES Flexibase

31772742

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31772745

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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	-0.58	-59.66	2	8	1	119	411.547	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	-3.11	-26.51	1	8	0	118	410.539	7	↓ MOL2 SDF SMILES Flexibase

8654328

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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)	3.53	6.86	-43.43	1	6	-1	72	419.328	5	↓ MOL2 SDF SMILES Flexibase

36358269

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36358268

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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	11.95	-65.83	1	6	-1	90	365.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	10.09	-95.67	0	6	-2	88	364.398	6	↓ MOL2 SDF SMILES Flexibase

36358268

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36358269

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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	11.96	-62.78	1	6	-1	90	365.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	10.06	-92.64	0	6	-2	88	364.398	6	↓ MOL2 SDF SMILES Flexibase

36365209

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36365208

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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)	0.02	9.61	-79.91	1	9	-1	126	399.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	7.58	-118.88	0	9	-2	125	398.419	8	↓ MOL2 SDF SMILES Flexibase

36365208

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36365209

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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)	0.02	9.67	-67.85	1	9	-1	126	399.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	7.66	-109.62	0	9	-2	125	398.419	8	↓ MOL2 SDF SMILES Flexibase

4888241

Analogs

5573477
5573481
634905

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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)	3.44	-2.58	-12.3	3	6	0	79	364.467	6	↓ MOL2 SDF SMILES Flexibase

4888238

Analogs

4888241
5573477
5573481
634905

Draw Identity 99% 90% 80% 70%

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)	3.44	-2.55	-12.05	3	6	0	79	364.467	6	↓ MOL2 SDF SMILES Flexibase

32095388

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)	3.66	9.24	-19.56	2	7	0	93	429.524	6	↓ MOL2 SDF SMILES Flexibase

32089341

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)	2.67	6.01	-20.62	3	4	0	64	289.385	2	↓ MOL2 SDF SMILES Flexibase

5454338

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)	3.66	6.73	-41.56	0	6	-1	75	405.253	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.19	-13.21	1	6	0	77	406.261	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	7.42	-43.77	2	6	1	78	407.269	4	↓ MOL2 SDF SMILES Flexibase

31818939

Analogs

31818941

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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	0.02	-56.76	1	8	-1	112	321.32	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.66	2.72	-53.87	1	8	-1	109	321.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	0.48	-75.94	2	8	0	113	322.328	2	↓ MOL2 SDF SMILES Flexibase

31818941

Analogs

31818939

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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	-0.21	-51.74	1	8	-1	112	321.32	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.66	2.52	-46.92	1	8	-1	109	321.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	0.24	-81.97	2	8	0	113	322.328	2	↓ MOL2 SDF SMILES Flexibase

36358522

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)	1.47	5.71	-20.78	1	6	0	69	302.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.46	-58.83	0	6	-1	75	301.351	4	↓ MOL2 SDF SMILES Flexibase

2804398

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)	2.17	-0.9	-16.12	1	8	0	94	416.841	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	-0.34	-48.19	0	8	-1	96	415.833	6	↓ MOL2 SDF SMILES Flexibase

2804249

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)	2.20	-0.84	-17.34	1	8	0	94	416.841	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	-0.28	-49.13	0	8	-1	96	415.833	6	↓ MOL2 SDF SMILES Flexibase

2803521

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)	-0.22	-8.96	-19.69	1	10	0	121	416.529	5	↓ MOL2 SDF SMILES Flexibase

17091303

Analogs

20159016

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

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)	3.28	5.77	-16	2	6	0	84	418.169	5	↓ MOL2 SDF SMILES Flexibase

2803216

Analogs

4502598

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)	3.68	2.79	-13.13	0	6	0	66	418.141	4	↓ MOL2 SDF SMILES Flexibase

1057310

Analogs

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)	4.60	-3.54	-9.82	1	4	0	55	417.268	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = akos
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'akos' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=akos&filter.purchasability=purchasable

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', {
        "catalog.name": "akos"        

    });
</script>

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