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ZINC Item

Suppliers, Protomers, & Similar Substances

50666225

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	4.9	-10.43	2	4	0	58	288.322	5	↓ MOL2 SDF SMILES Flexibase

50666485

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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)	1.52	4.83	-8.82	2	4	0	58	270.332	5	↓ MOL2 SDF SMILES Flexibase

53299036

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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)	1.16	3.39	-21.19	1	4	0	63	281.377	5	↓ MOL2 SDF SMILES Flexibase

53299298

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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)	1.32	3.55	-22.05	1	4	0	63	299.367	5	↓ MOL2 SDF SMILES Flexibase

11833064

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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	2.14	-4.81	0	1	0	17	174.243	2	↓ MOL2 SDF SMILES Flexibase

11833312

Analogs

16771511
32267619

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	1.7	-3.75	0	1	0	17	194.661	2	↓ MOL2 SDF SMILES Flexibase

11833388

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	2.16	-7.08	0	2	0	26	204.269	3	↓ MOL2 SDF SMILES Flexibase

11833619

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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)	2.11	-1.29	-43.5	3	2	1	37	178.255	2	↓ MOL2 SDF SMILES Flexibase

11833727

Analogs

60710706
60710710

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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	2.3	-7.61	0	2	0	26	204.269	3	↓ MOL2 SDF SMILES Flexibase

11833934

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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	-1.42	-36.27	3	2	1	37	178.255	2	↓ MOL2 SDF SMILES Flexibase

11833976

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	2.42	-6.49	0	2	0	26	224.687	3	↓ MOL2 SDF SMILES Flexibase

36338160

Analogs

44613164
44613167

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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)	0.90	9.03	-58.18	1	4	-1	69	288.367	6	↓ MOL2 SDF SMILES Flexibase

36338161

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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)	0.90	9.14	-57.1	1	4	-1	69	288.367	6	↓ MOL2 SDF SMILES Flexibase

36971858

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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)	-0.08	5.67	-59.56	2	5	-1	89	310.757	5	↓ MOL2 SDF SMILES Flexibase

36971860

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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)	-0.08	5.17	-61.34	2	5	-1	89	310.757	5	↓ MOL2 SDF SMILES Flexibase

36971862

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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)	-0.08	5.1	-58.86	2	5	-1	89	310.757	5	↓ MOL2 SDF SMILES Flexibase

36971864

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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)	-0.08	4.98	-61.44	2	5	-1	89	310.757	5	↓ MOL2 SDF SMILES Flexibase

36972539

Analogs

44615338
44615341

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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	8.91	-53.99	1	4	-1	69	308.785	5	↓ MOL2 SDF SMILES Flexibase

36972541

Analogs

44615338
44615341

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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	8.56	-56.27	1	4	-1	69	308.785	5	↓ MOL2 SDF SMILES Flexibase

36972990

Analogs

37993992

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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)	0.52	6.56	-43.02	1	4	-1	69	246.286	4	↓ MOL2 SDF SMILES Flexibase

36973249

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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)	1.70	7.2	-49.19	1	4	-1	69	260.313	5	↓ MOL2 SDF SMILES Flexibase

36973461

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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	8	-46.12	1	4	-1	69	274.34	6	↓ MOL2 SDF SMILES Flexibase

36973569

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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)	1.54	7.33	-45.97	1	4	-1	69	260.313	6	↓ MOL2 SDF SMILES Flexibase

36973731

Analogs

37993991
40910072
44615338
44615341

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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)	0.53	7.2	-44.5	1	4	-1	69	280.731	4	↓ MOL2 SDF SMILES Flexibase

36973733

Analogs

37993991
40910072

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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)	0.53	7.27	-45.17	1	4	-1	69	280.731	4	↓ MOL2 SDF SMILES Flexibase

36975063

Analogs

37564469
37993992
42665718
48693890
35220357

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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	8.52	-52.82	0	4	-1	60	260.313	4	↓ MOL2 SDF SMILES Flexibase

36975179

Analogs

37564759
37993620
37993907
37993992
44624272

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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)	0.34	7.84	-57.71	0	4	-1	60	246.286	4	↓ MOL2 SDF SMILES Flexibase

36977257

Analogs

37564468
37993991
42666287
42666288
42941269

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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)	-0.44	4.11	-57.01	2	5	-1	89	296.73	5	↓ MOL2 SDF SMILES Flexibase

36977259

Analogs

37564468
37993991
42666287
42666288
42941269

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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)	-0.44	4.07	-59.47	2	5	-1	89	296.73	5	↓ MOL2 SDF SMILES Flexibase

36977572

Analogs

37564759
37993620
48236170
48236171
35220355

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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)	-1.10	3.6	-57.09	2	5	-1	89	262.285	5	↓ MOL2 SDF SMILES Flexibase

36977574

Analogs

37564759
37993620
48236170
48236171
35220355

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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)	-1.10	3.56	-58.46	2	5	-1	89	262.285	5	↓ MOL2 SDF SMILES Flexibase

37074102

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)	2.75	7.59	-40.69	2	3	1	43	234.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.61	-5.33	1	3	0	38	233.311	5	↓ MOL2 SDF SMILES Flexibase

37074103

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)	2.91	7.81	-44.38	2	3	1	43	252.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.63	-6.28	1	3	0	38	251.301	5	↓ MOL2 SDF SMILES Flexibase

37074105

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)	2.90	8.14	-41.2	2	3	1	43	268.764	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	6.95	-5.26	1	3	0	38	267.756	5	↓ MOL2 SDF SMILES Flexibase

37074111

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)	3.20	8.41	-40.25	2	3	1	43	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.37	-6.87	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

37074112

Analogs

43430701
43430702

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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)	2.89	7.81	-44.02	2	3	1	43	252.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.63	-7.18	1	3	0	38	251.301	5	↓ MOL2 SDF SMILES Flexibase

37074113

Analogs

43430711
43430712

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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)	3.53	8.35	-42.82	2	3	1	43	313.215	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.18	-6.32	1	3	0	38	312.207	5	↓ MOL2 SDF SMILES Flexibase

37074114

Analogs

43430727
43430728

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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)	2.39	7.75	-42.14	2	3	1	43	252.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.57	-5.88	1	3	0	38	251.301	5	↓ MOL2 SDF SMILES Flexibase

37074116

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)	3.43	8.26	-43.24	2	3	1	43	268.764	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.09	-5.68	1	3	0	38	267.756	5	↓ MOL2 SDF SMILES Flexibase

37074119

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)	3.56	8.36	-43.28	2	3	1	43	313.215	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	7.19	-5.64	1	3	0	38	312.207	5	↓ MOL2 SDF SMILES Flexibase

37074120

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)	3.17	8.4	-40.32	2	3	1	43	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.37	-6.88	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

37074121

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.40	8.25	-42.86	2	3	1	43	268.764	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.08	-6.32	1	3	0	38	267.756	5	↓ MOL2 SDF SMILES Flexibase

37074122

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.68	8.11	-41.63	2	3	1	43	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.19	-6.79	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

37074123

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.04	8.24	-41.24	2	3	1	43	313.215	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	7.05	-5.19	1	3	0	38	312.207	5	↓ MOL2 SDF SMILES Flexibase

37085613

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.23	7.91	-41.71	2	3	1	43	248.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.89	-5.43	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

37085614

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.39	7.99	-45.93	2	3	1	43	266.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.96	-6.61	1	3	0	38	265.328	5	↓ MOL2 SDF SMILES Flexibase

37085615

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.38	8.33	-40.89	2	3	1	43	282.791	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.32	-6.31	1	3	0	38	281.783	5	↓ MOL2 SDF SMILES Flexibase

37085618

Analogs

43433469
43433471

Draw Identity 99% 90% 80% 70%

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)	2.76	7.3	-41.82	2	4	1	52	278.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.27	-6.3	1	4	0	48	277.364	6	↓ MOL2 SDF SMILES Flexibase

37085620

Analogs

37846582
37846583

Draw Identity 99% 90% 80% 70%

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)	3.28	7.2	-43.76	2	4	1	52	278.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.21	-6.87	1	4	0	48	277.364	6	↓ MOL2 SDF SMILES Flexibase

37085622

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.68	8.58	-41.16	2	3	1	43	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.6	-5.73	1	3	0	38	261.365	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15974
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 = 15974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15974&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": "15974"        

    });
</script>

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