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ZINC Item

Suppliers, Protomers, & Similar Substances

11801594

Analogs

11961958
11961962

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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)	2.38	1.71	-59.81	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11801597

Analogs

11961958
11961962

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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)	2.38	6.98	-63.83	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11801599

Analogs

11961958
11961962

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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)	2.38	1.72	-61.41	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11801868

Analogs

11993289
11993290

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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	1.68	-62.24	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11801870

Analogs

11993289
11993290

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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	1.74	-57.75	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11803117

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)	3.14	1.78	-63.49	1	4	0	58	251.326	4	↓ MOL2 SDF SMILES Flexibase

11803119

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)	3.14	1.87	-56.87	1	4	0	58	251.326	4	↓ MOL2 SDF SMILES Flexibase

11803246

Analogs

44513161

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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)	0.31	-1.73	-71.67	3	6	0	101	252.27	4	↓ MOL2 SDF SMILES Flexibase

11803383

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)	2.99	2.35	-61.86	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11803387

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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)	2.99	8.03	-60.54	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11803388

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)	2.99	2.35	-60.89	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11994255

Analogs

11994256

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	-1.28	-77.05	3	6	0	101	266.297	4	↓ MOL2 SDF SMILES Flexibase

11994256

Analogs

11994255

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	-1.25	-70.96	3	6	0	101	266.297	4	↓ MOL2 SDF SMILES Flexibase

36754219

Analogs

331442
4201068

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	2.32	-47.84	3	5	1	70	239.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.58	-116.09	4	5	2	72	240.303	4	↓ MOL2 SDF SMILES Flexibase

36754225

Analogs

44513905
32668120

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.25	2.94	-47.15	3	5	1	70	253.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	5.21	-114.46	4	5	2	72	254.33	4	↓ MOL2 SDF SMILES Flexibase

36754286

Analogs

22591978
2811241

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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)	0.35	2.21	-49.53	3	6	1	90	226.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	4.47	-121.54	4	6	2	91	227.264	3	↓ MOL2 SDF SMILES Flexibase

36754336

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)	0.71	2.8	-48.43	3	5	1	70	253.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5.06	-116.97	4	5	2	72	254.33	4	↓ MOL2 SDF SMILES Flexibase

36754341

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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	2.45	-79.04	3	5	0	84	224.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	4.71	-125.18	4	5	1	85	225.268	3	↓ MOL2 SDF SMILES Flexibase

36754424

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)	0.02	2.13	-46.35	3	5	1	70	239.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	4.4	-103.84	4	5	2	72	240.303	4	↓ MOL2 SDF SMILES Flexibase

36754748

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	3.05	-46.11	3	5	1	70	253.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	5.32	-103.79	4	5	2	72	254.33	5	↓ MOL2 SDF SMILES Flexibase

36874703

Analogs

42472840
42472843
22223184
22223182

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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)	1.45	5.74	-118.96	4	3	2	45	224.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.27	-25.57	3	3	1	44	223.34	3	↓ MOL2 SDF SMILES Flexibase

36875195

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)	1.83	6.35	-114.53	4	3	2	45	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.36	-27.51	3	3	1	44	237.367	3	↓ MOL2 SDF SMILES Flexibase

36875196

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)	1.83	6.35	-114.17	4	3	2	45	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.36	-27.56	3	3	1	44	237.367	3	↓ MOL2 SDF SMILES Flexibase

22999626

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)	0.63	4.59	-43.04	3	6	1	76	306.386	7	↓ MOL2 SDF SMILES Flexibase

22999643

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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	3.17	-43.74	3	6	1	76	280.348	5	↓ MOL2 SDF SMILES Flexibase

23016612

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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	7.61	-46.79	2	4	1	47	279.404	5	↓ MOL2 SDF SMILES Flexibase

23016702

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)	2.00	7.03	-46.39	2	4	1	47	265.377	5	↓ MOL2 SDF SMILES Flexibase

37083003

Analogs

42472857
42472859
22174362

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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)	2.69	6.23	-125.71	4	3	2	45	303.244	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.88	-28.53	3	3	1	44	302.236	4	↓ MOL2 SDF SMILES Flexibase

37083004

Analogs

42472857
42472859
22174362

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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)	2.69	6.35	-119.52	4	3	2	45	303.244	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	6.13	-27.05	3	3	1	44	302.236	4	↓ MOL2 SDF SMILES Flexibase

37083024

Analogs

42472840
42472843
22223182
22223184

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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	6.32	-120.87	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.97	-26.56	3	3	1	44	237.367	4	↓ MOL2 SDF SMILES Flexibase

37083025

Analogs

42472840
42472843
22223182
22223184

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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	6.45	-114.91	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.23	-25.36	3	3	1	44	237.367	4	↓ MOL2 SDF SMILES Flexibase

37083108

Analogs

19362027

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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)	1.76	5.49	-120.56	4	3	2	45	224.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.02	-26.07	3	3	1	44	223.34	4	↓ MOL2 SDF SMILES Flexibase

37083109

Analogs

42472877
42472879
19362027

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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)	1.76	5.62	-114.73	4	3	2	45	224.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.58	-25.71	3	3	1	44	223.34	4	↓ MOL2 SDF SMILES Flexibase

56792207

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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	5.8	-50.58	4	7	1	88	365.498	9	↓ MOL2 SDF SMILES Flexibase

57992229

Analogs

26407737
26407740

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	6.77	-44.75	3	7	1	85	380.509	10	↓ MOL2 SDF SMILES Flexibase

57992232

Analogs

26407737
26407740

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.15	-41.77	3	7	1	85	380.509	10	↓ MOL2 SDF SMILES Flexibase

52346952

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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)	2.32	7.72	-105.66	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase

52346954

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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	9.34	-107.79	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase

52346955

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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)	2.99	9.12	-103.93	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52346957

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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)	3.50	9.54	-103.45	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52346959

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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)	2.54	8.56	-90.23	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52346960

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	9.43	-89.9	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52346961

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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)	3.42	10.07	-92.19	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52346962

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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)	3.21	9.95	-88.94	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52346964

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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)	3.73	10.36	-88.16	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52346965

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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	10.86	-92.02	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52346966

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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)	2.63	7.91	-89.17	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase

52346967

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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	8.77	-89.02	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase

52346968

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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)	3.51	9.52	-90.4	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase

52346969

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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	9.28	-87.95	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27886
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 = 27886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27886&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": "27886"        

    });
</script>

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