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ZINC Item

Suppliers, Protomers, & Similar Substances

6051161

Analogs

4264827

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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)	4.39	-0.14	-10.53	1	5	0	64	385.291	9	↓ MOL2 SDF SMILES Flexibase

71508539

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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)	2.04	6.25	-44.86	0	4	-1	66	202.189	2	↓ MOL2 SDF SMILES Flexibase

71519944

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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)	2.51	7.02	-44.63	0	4	-1	66	216.216	3	↓ MOL2 SDF SMILES Flexibase

71521118

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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)	1.65	4.89	-43.39	0	5	-1	75	218.188	3	↓ MOL2 SDF SMILES Flexibase

71531425

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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)	2.23	6.14	-44.35	0	4	-1	66	222.607	2	↓ MOL2 SDF SMILES Flexibase

71536680

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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	6.17	-51.96	0	5	-1	75	232.215	4	↓ MOL2 SDF SMILES Flexibase

71536683

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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)	1.82	5.89	-47.07	0	5	-1	75	232.215	4	↓ MOL2 SDF SMILES Flexibase

71550862

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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)	2.34	6.1	-48.55	0	4	-1	66	240.597	2	↓ MOL2 SDF SMILES Flexibase

52919435

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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)	2.84	6.98	-43.92	0	5	-1	75	246.242	5	↓ MOL2 SDF SMILES Flexibase

52920877

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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	6.97	-46.05	0	5	-1	75	246.242	5	↓ MOL2 SDF SMILES Flexibase

52943732

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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)	2.51	2.78	-11.15	2	4	0	61	218.256	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	2.7	-24.1	3	4	1	63	219.264	2	↓ MOL2 SDF SMILES Flexibase

52943733

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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)	2.98	3.43	-10.99	2	4	0	61	232.283	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	3.43	-23.97	3	4	1	63	233.291	3	↓ MOL2 SDF SMILES Flexibase

52943734

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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)	3.36	4.69	-10.82	2	4	0	61	260.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	4.85	-24.12	3	4	1	63	261.345	4	↓ MOL2 SDF SMILES Flexibase

53503881

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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	5.42	-11.79	2	6	0	84	329.4	7	↓ MOL2 SDF SMILES Flexibase

36148319

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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	9.56	-41.81	2	4	1	46	302.442	8	↓ MOL2 SDF SMILES Flexibase

36148335

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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)	4.21	10.15	-43.54	2	4	1	46	316.469	9	↓ MOL2 SDF SMILES Flexibase

36148470

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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)	3.15	8.15	-39.05	2	4	1	46	288.415	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.26	-6.34	1	4	0	41	287.407	6	↓ MOL2 SDF SMILES Flexibase

36148473

Analogs

36148476
36148481

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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	8.95	-38.79	2	4	1	46	302.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.11	-6.14	1	4	0	41	301.434	7	↓ MOL2 SDF SMILES Flexibase

36148476

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36148481
36148473

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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	8.96	-38.76	2	4	1	46	302.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.07	-6.24	1	4	0	41	301.434	7	↓ MOL2 SDF SMILES Flexibase

36148481

Analogs

36148473
36148476

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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)	3.36	8.38	-41.75	2	4	1	46	288.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.42	-6.31	1	4	0	41	287.407	7	↓ MOL2 SDF SMILES Flexibase

36148487

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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)	4.13	9.66	-43.2	2	4	1	46	316.469	8	↓ MOL2 SDF SMILES Flexibase

12401703

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)	2.56	2.36	-8.43	1	7	0	91	332.356	7	↓ MOL2 SDF SMILES Flexibase

22688525

Analogs

25770297

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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)	2.44	5.61	-13.6	1	5	0	64	326.755	6	↓ MOL2 SDF SMILES Flexibase

54418321

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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)	0.94	5.2	-127.62	4	4	2	58	233.315	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.86	-50.63	3	4	1	57	232.307	5	↓ MOL2 SDF SMILES Flexibase

54419162

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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	5.87	-127.66	4	4	2	58	247.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.53	-50.67	3	4	1	57	246.334	5	↓ MOL2 SDF SMILES Flexibase

36967938

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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	7.93	-48.33	0	4	-1	66	248.283	5	↓ MOL2 SDF SMILES Flexibase

36969638

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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	9.41	-45.87	0	4	-1	66	276.337	6	↓ MOL2 SDF SMILES Flexibase

36973488

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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	5.66	-46.88	1	6	-1	95	273.268	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	3.69	-11.68	2	6	0	92	274.276	6	↓ MOL2 SDF SMILES Flexibase

36975091

Analogs

37564379
37863765
37863777
37993885
40513495

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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)	0.11	6.58	-49.31	0	6	-1	86	259.241	4	↓ MOL2 SDF SMILES Flexibase

36977352

Analogs

37993885
41826400
41826519
45301579
45301581

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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	1.89	-53.92	2	7	-1	115	275.24	5	↓ MOL2 SDF SMILES Flexibase

36977353

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37993885
41826400
41826519
45301579
45301581

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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	1.88	-54.24	2	7	-1	115	275.24	5	↓ MOL2 SDF SMILES Flexibase

13545395

Analogs

44248525

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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	5.64	-17.04	2	3	0	52	270.716	2	↓ MOL2 SDF SMILES Flexibase

13545417

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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)	3.30	6.02	-15.53	2	3	0	52	287.171	2	↓ MOL2 SDF SMILES Flexibase

54777593

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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)	1.98	6.23	-12.33	2	6	0	84	361.467	9	↓ MOL2 SDF SMILES Flexibase

54777594

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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)	1.98	6.23	-12.16	2	6	0	84	361.467	9	↓ MOL2 SDF SMILES Flexibase

56862955

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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)	0.76	-0.15	-18.59	3	7	0	115	309.347	5	↓ MOL2 SDF SMILES Flexibase

56884187

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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	4.62	-19.58	3	7	0	96	344.415	8	↓ MOL2 SDF SMILES Flexibase

56884188

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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	4.62	-19.62	3	7	0	96	344.415	8	↓ MOL2 SDF SMILES Flexibase

57526641

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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)	4.42	8.41	-7.86	0	2	0	26	235.714	3	↓ MOL2 SDF SMILES Flexibase

57981656

Analogs

25770297

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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)	3.56	7.7	-12.89	1	5	0	64	368.836	8	↓ MOL2 SDF SMILES Flexibase

58314075

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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	7.71	-61.28	3	7	1	89	345.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.44	-26.74	2	7	0	87	344.415	7	↓ MOL2 SDF SMILES Flexibase

58314079

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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)	1.90	7.68	-62.13	3	7	1	89	345.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.42	-26.48	2	7	0	87	344.415	7	↓ MOL2 SDF SMILES Flexibase

58314550

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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	6.58	-16.17	2	6	0	76	317.389	7	↓ MOL2 SDF SMILES Flexibase

58315466

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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)	2.44	6.03	-48.17	3	5	1	74	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.71	-12.67	2	5	0	72	287.363	7	↓ MOL2 SDF SMILES Flexibase

58315468

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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)	2.44	6.02	-49.15	3	5	1	74	288.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.78	-15.63	2	5	0	72	287.363	7	↓ MOL2 SDF SMILES Flexibase

58329845

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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)	3.03	8.07	-10.36	0	6	0	73	336.775	6	↓ MOL2 SDF SMILES Flexibase

58329846

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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)	3.03	8.1	-9.7	0	6	0	73	336.775	6	↓ MOL2 SDF SMILES Flexibase

58330904

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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)	1.73	6.33	-14.71	1	6	0	74	318.373	9	↓ MOL2 SDF SMILES Flexibase

58330905

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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)	1.73	6.3	-15.63	1	6	0	74	318.373	9	↓ MOL2 SDF SMILES Flexibase

58331456

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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)	2.45	8.09	-63.97	3	7	1	89	345.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.84	-26.18	2	7	0	87	344.415	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3158
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 = 3158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3158&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": "3158"        

    });
</script>

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