ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19991311

Analogs

37860341
37864224
19883334

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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)	4.84	9.19	-36.4	2	1	1	17	238.439	4	↓ MOL2 SDF SMILES Flexibase

36865916

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)	5.15	8.56	-30.15	2	1	1	17	224.412	3	↓ MOL2 SDF SMILES Flexibase

36865917

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)	5.15	9.1	-32.16	2	1	1	17	224.412	3	↓ MOL2 SDF SMILES Flexibase

36865918

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)	5.15	8.66	-34.21	2	1	1	17	224.412	3	↓ MOL2 SDF SMILES Flexibase

36865919

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)	5.15	8.61	-33.7	2	1	1	17	224.412	3	↓ MOL2 SDF SMILES Flexibase

37084183

Analogs

22220157
32553274
32553275

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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	6.58	-113.06	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.13	-41	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084184

Analogs

22220157
32553274
32553275

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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	6.29	-108.45	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.14	-40.74	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084185

Analogs

22220157
32553274
32553275

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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	6.09	-116.28	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.08	-40.76	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084186

Analogs

22220157
32553274
32553275

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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	5.86	-117.4	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.97	-38.98	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084188

Analogs

39001867
42472964
19807842
32497033
32553275

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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)	3.62	8.02	-115.87	4	2	2	32	268.489	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.54	-43.43	3	2	1	31	267.481	4	↓ MOL2 SDF SMILES Flexibase

37084190

Analogs

39001867
42472964
19807842
32497033
32553275

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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	7.3	-113.71	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.81	-43.58	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37084194

Analogs

38986345
39001867
32553274
32553275
19365717

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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)	2.52	5.71	-117.37	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.07	-40.85	3	2	1	31	211.373	3	↓ MOL2 SDF SMILES Flexibase

37084206

Analogs

39001867
42472964
19807842
32497033
32553275

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	8.32	-118.6	4	2	2	32	282.516	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	6.66	-41.62	3	2	1	31	281.508	5	↓ MOL2 SDF SMILES Flexibase

37084207

Analogs

23067002
32497120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.46	-115.63	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	7.35	-43.87	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37084208

Analogs

23067002
32497120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.33	-116.43	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	5.25	-39.9	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37084209

Analogs

23067002
32497120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.19	-116.72	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	5.16	-41.8	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37084210

Analogs

23067002
32497120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.83	-111.71	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	7.78	-45.1	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37084211

Analogs

39001867
42472964
19807842
32497033
32553275

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)	2.29	6.64	-112.95	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.15	-43.47	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084217

Analogs

23067002
32497120

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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)	2.53	6.63	-112.7	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	5.12	-43.06	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084218

Analogs

23067002
32497120

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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)	2.53	6.43	-115.09	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	4.41	-41.06	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084219

Analogs

23067002
32497120

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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)	2.53	6.36	-119.11	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	4.59	-41.2	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084220

Analogs

23067002
32497120

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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)	2.53	6.74	-116.4	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	5.09	-43.46	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37084297

Analogs

23067002
21011855

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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)	2.01	6.37	-112.43	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.14	-29.91	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

37084298

Analogs

23067002
21011855

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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)	2.01	5.6	-117.69	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.92	-29.71	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

37084299

Analogs

23067002
21011855

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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)	2.01	6.21	-117.42	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.82	-27.51	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

37084300

Analogs

23067002
21011855

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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)	2.01	5.85	-113.83	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.1	-27.99	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

37084310

Analogs

23067002
21011855

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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)	3.67	8.23	-121.19	4	2	2	32	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.97	-31	3	2	1	30	267.481	4	↓ MOL2 SDF SMILES Flexibase

37084311

Analogs

23067002
21011855

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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)	3.67	8.18	-121.6	4	2	2	32	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.17	-27.33	3	2	1	30	267.481	4	↓ MOL2 SDF SMILES Flexibase

37084312

Analogs

23067002
21011855

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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)	3.67	8.1	-121.84	4	2	2	32	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.71	-28.79	3	2	1	30	267.481	4	↓ MOL2 SDF SMILES Flexibase

37084313

Analogs

23067002
21011855

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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)	3.67	7.88	-115.01	4	2	2	32	268.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.55	-29.66	3	2	1	30	267.481	4	↓ MOL2 SDF SMILES Flexibase

37084350

Analogs

35765834
35765835

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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)	2.01	5.77	-110.99	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.58	-29.45	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.77	-37.13	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

37084351

Analogs

35765834
35765835

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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)	2.01	5.4	-113.16	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.11	-28.73	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.62	-40.15	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

37092715

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)	3.34	7.74	-120.9	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.48	-31.09	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

37092716

Analogs

23067002
21011855

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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)	3.34	7.7	-121.17	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.69	-27.24	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

37092717

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	7.6	-121.21	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.21	-28.72	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

37092718

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23067002
21011855

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	7.4	-114.51	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.07	-29.54	3	2	1	30	253.454	3	↓ MOL2 SDF SMILES Flexibase

37092727

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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)	2.70	7.02	-113.89	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.8	-30.11	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

37092728

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23067002
21011855

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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)	2.70	7.06	-118.54	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.07	-26.73	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

37092729

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23067002
21011855

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	6.72	-115.51	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.98	-28.47	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

37092730

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23067002
21011855

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	6.61	-118.63	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.21	-27.84	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

54822791

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.91	-36.92	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.93	-5.16	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822792

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.72	-44.93	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.73	-5.56	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822793

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.77	-46.82	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.74	-4.37	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822794

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.89	-38.26	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.95	-5.38	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822867

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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)	3.05	6.55	-42.56	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.6	-5.1	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822868

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.59	-39.23	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.61	-3.63	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822869

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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)	3.05	6.77	-39.76	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.89	-5.62	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54822870

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.53	-41.92	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.5	-6.96	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54823843

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	7.3	-37.66	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.32	-4.99	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

54823844

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	7.12	-45.71	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.98	-5.46	1	2	0	36	206.333	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55510
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 = 55510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55510&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": "55510"        

    });
</script>

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