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ZINC Item

Suppliers, Protomers, & Similar Substances

71496555

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)	-0.29	-0.13	-44.18	3	3	1	40	171.264	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	2.08	-102.93	4	3	2	41	172.272	1	↓ MOL2 SDF SMILES Flexibase

71496562

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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)	-0.29	-0.11	-44.35	3	3	1	40	171.264	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	2.08	-102.49	4	3	2	41	172.272	1	↓ MOL2 SDF SMILES Flexibase

19434360

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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)	1.19	2.34	-47.13	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.93	-123.82	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

19434362

Analogs

34651191
34679216
34679217
34679218
34689293

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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)	1.19	1.7	-47.81	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.88	-112.57	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

19434365

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)	1.19	2.43	-47.01	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	4.07	-123.12	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

36128031

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)	1.49	3.95	-46.22	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.36	-109.75	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

36128032

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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)	1.49	2.98	-44.82	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.38	-111.7	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

36128034

Analogs

43424199
43424200
43424201
43424202
70514715

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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)	1.49	3.68	-45.62	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.39	-111.29	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

36128036

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)	1.49	3.25	-45.42	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.28	-110.3	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

36874730

Analogs

37115950
23068355
20071726

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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)	0.67	2.54	-1.46	2	3	0	38	198.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.13	-116.83	4	3	2	41	200.326	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	3.9	-29.51	3	3	1	40	199.318	1	↓ MOL2 SDF SMILES Flexibase

37489839

Analogs

44117123
44117127
44117130
44117134
44117153

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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)	0.80	0.76	-3.83	1	3	0	33	185.267	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	2.86	-29.09	2	3	1	34	186.275	1	↓ MOL2 SDF SMILES Flexibase

37489840

Analogs

44117123
44117127
44117130
44117134
44117153

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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)	0.80	0.61	-3.68	1	3	0	33	185.267	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	2.86	-29.02	2	3	1	34	186.275	1	↓ MOL2 SDF SMILES Flexibase

42450338

Analogs

59321892
59321896
35783554
35783556
35783468

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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)	1.69	2.96	-41.98	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	3.82	-114.44	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42450340

Analogs

59321892
59321896
35783554
35783556
35783468

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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)	1.69	2.18	-46.67	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	3.87	-120.17	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42450342

Analogs

59321892
59321896
35783554
35783556
35783468

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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)	1.69	2.71	-42.32	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	3.85	-114.61	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42450344

Analogs

59321892
59321896
35783554
35783556
35783468

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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)	1.69	2.44	-45.07	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	4.06	-116.6	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42450594

Analogs

35784298
35784295
36873671
36873670
35784061

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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)	1.18	2.91	-1.37	2	3	0	38	212.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.39	-114.54	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.29	-27.3	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450596

Analogs

35784298
35784295
36873671
36873670
35784061

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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)	1.18	2.61	-1.49	2	3	0	38	212.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.34	-116.85	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.32	-27.42	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450598

Analogs

35784298
35784295
36873671
36873670
35784061

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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)	1.18	2.64	-1.64	2	3	0	38	212.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.44	-116.98	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.32	-27.95	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450600

Analogs

35784298
35784295
36873671
36873670
35784061

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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)	1.18	2.88	-1.34	2	3	0	38	212.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.35	-114.4	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.29	-27.11	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450706

Analogs

35784578
35784574
35784585
35784581
35784548

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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)	2.47	5.78	-5.6	0	3	0	36	222.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.38	-32.88	1	3	1	37	223.34	2	↓ MOL2 SDF SMILES Flexibase

42450708

Analogs

35784578
35784574
35784585
35784581
35784548

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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)	2.47	4.94	-7.6	0	3	0	36	222.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.79	-37.67	1	3	1	37	223.34	2	↓ MOL2 SDF SMILES Flexibase

42450710

Analogs

35784578
35784574
35784585
35784581
35784548

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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)	2.47	5.49	-6.6	0	3	0	36	222.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.43	-33.43	1	3	1	37	223.34	2	↓ MOL2 SDF SMILES Flexibase

42450712

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)	2.47	5.2	-6.97	0	3	0	36	222.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.74	-36.69	1	3	1	37	223.34	2	↓ MOL2 SDF SMILES Flexibase

42451421

Analogs

42451423
42451425
42451427
43426762
43426763

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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)	1.67	2.09	-2.98	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	3.7	-26.92	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

42451423

Analogs

42451425
42451427
45620396
45620399
45620401

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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)	1.67	1.85	-2.99	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.27	-28.32	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

42451425

Analogs

42451427
45620396
45620399
45620401
45620403

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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)	1.67	1.82	-3.46	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	3.74	-27.34	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

42451427

Analogs

45620396
45620399
45620401
45620403
45620406

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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)	1.67	2.11	-2.59	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.22	-27.84	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

42461261

Analogs

35774026
35774023
36322972
36322974
35774019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	2.01	-43.75	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.22	-108.55	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

42461263

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)	1.07	1.22	-46.04	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.75	-100.87	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

42461543

Analogs

59321765
59321768
35774964
35774967
35774942

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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)	1.27	1.13	-43.69	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	2.79	-114.61	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

42461890

Analogs

35775634
35775636

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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	1.49	-1.16	2	3	0	38	198.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.21	-113.9	4	3	2	41	200.326	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	3.04	-26.98	3	3	1	40	199.318	1	↓ MOL2 SDF SMILES Flexibase

42461892

Analogs

35775634
35775636

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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	0.35	-1.85	2	3	0	38	198.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	2.52	-104.96	4	3	2	41	200.326	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	2.39	-29.27	3	3	1	40	199.318	1	↓ MOL2 SDF SMILES Flexibase

42462071

Analogs

35775861
35775864
36326276
36326275
35775867

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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)	2.05	3.77	-6.83	0	3	0	36	208.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.21	-32.32	1	3	1	37	209.313	1	↓ MOL2 SDF SMILES Flexibase

42462073

Analogs

35775861
35775864
36326276
36326275
35775867

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)	2.05	3.2	-5.42	0	3	0	36	208.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.56	-40.43	1	3	1	37	209.313	1	↓ MOL2 SDF SMILES Flexibase

42462740

Analogs

42462742
45620512
45620515
45620517
45620520

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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)	1.25	1.1	-3.01	1	3	0	33	199.294	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.49	-26.55	2	3	1	34	200.302	1	↓ MOL2 SDF SMILES Flexibase

42462742

Analogs

45620512
45620515
45620517
45620520
42462732

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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)	1.25	0.04	-3.61	1	3	0	33	199.294	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.71	-29.63	2	3	1	34	200.302	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25282
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 = 25282 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25282&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": "25282"        

    });
</script>

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