ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41543213

Analogs

41543216
41543274
41543277
41543352
41543355

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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	9.67	-68.01	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.92	-47.59	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41543216

Analogs

41543274
41543277
41543352
41543355
41543358

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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	10.1	-72.54	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.35	-52.73	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41543219

Analogs

41543222
34942112
34942114

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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)	2.43	9.25	-65.21	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.5	-43.44	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543222

Analogs

41543219
20292520

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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)	2.43	10.28	-69.96	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	9.53	-51.06	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543225

Analogs

41543228
39847909
39847910
39847923
39847924

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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)	2.46	9.74	-70.32	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.99	-50.44	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543228

Analogs

39847923
39847924
39847933
39847934
41543225

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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)	2.46	10.17	-75.67	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.42	-56.67	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543231

Analogs

41543234
35005658
35005660

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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)	2.48	9.75	-67.66	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9	-50.75	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543234

Analogs

35005658
35005660

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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)	2.48	10.17	-72.65	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9.42	-56.35	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41543237

Analogs

41543240
19897770

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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)	2.97	10.18	-69.18	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.43	-49.64	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41543240

Analogs

19897770

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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)	2.97	10.61	-74.15	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.86	-55.63	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41543243

Analogs

41543246
35005483
35005485

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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)	3.00	10.2	-67.07	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.45	-49.89	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41543246

Analogs

35005483
35005485

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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)	3.00	10.62	-71.96	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.87	-55.43	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41543249

Analogs

41543253
33756873
33756874

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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)	3.60	10.65	-68.55	1	7	0	83	503.382	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.9	-51.97	2	7	1	81	504.39	6	↓ MOL2 SDF SMILES Flexibase

41543253

Analogs

33756873
33756874

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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)	3.60	11.07	-73.94	1	7	0	83	503.382	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.32	-58.31	2	7	1	81	504.39	6	↓ MOL2 SDF SMILES Flexibase

41543256

Analogs

41543259
34941771
34941772

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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	10.34	-68.37	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	9.59	-56.41	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41543259

Analogs

40124490
40124491
35005641

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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	10.81	-70.82	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	10.06	-59.68	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41543262

Analogs

41543265
33756867
33756868

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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)	3.10	10.29	-69	1	7	0	83	513.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.54	-49.56	2	7	1	81	514.396	6	↓ MOL2 SDF SMILES Flexibase

41543265

Analogs

33756867
33756868

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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)	3.10	10.72	-74.04	1	7	0	83	513.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.97	-55.66	2	7	1	81	514.396	6	↓ MOL2 SDF SMILES Flexibase

41543268

Analogs

41543271
40124494
40124495
35005653

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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)	2.28	10.39	-69.62	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	9.64	-57.93	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41543271

Analogs

35005653
35005656

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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)	2.28	10.82	-75.07	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	10.07	-63.81	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41543274

Analogs

41543277
41543213
41543216
20233687

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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)	2.77	10.35	-68.12	1	7	0	83	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.6	-47.54	2	7	1	81	449.527	6	↓ MOL2 SDF SMILES Flexibase

41543277

Analogs

35004253
35004255

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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)	2.77	10.78	-72.58	1	7	0	83	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	10.03	-52.81	2	7	1	81	449.527	6	↓ MOL2 SDF SMILES Flexibase

41543280

Analogs

41543283
41543286
41543289
20328316

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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)	3.83	11.6	-68.14	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	10.85	-47.88	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41543283

Analogs

41543286
41543289
41543280
20328316

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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)	3.83	12.03	-72.6	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.28	-52.9	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41543286

Analogs

41543289
41543280
41543283
20328316

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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)	4.03	12	-68.42	1	7	0	83	490.6	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	11.25	-48.13	2	7	1	81	491.608	7	↓ MOL2 SDF SMILES Flexibase

41543289

Analogs

41543280
41543283
41543286

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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)	4.03	12.43	-72.73	1	7	0	83	490.6	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	11.67	-52.86	2	7	1	81	491.608	7	↓ MOL2 SDF SMILES Flexibase

41543292

Analogs

41543295
20332282

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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)	2.49	10.32	-70.94	1	9	0	110	492.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	9.57	-54.51	2	9	1	107	493.536	8	↓ MOL2 SDF SMILES Flexibase

41543295

Analogs

41543292
20332282

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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)	2.49	10.75	-76.61	1	9	0	110	492.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	9.99	-60.8	2	9	1	107	493.536	8	↓ MOL2 SDF SMILES Flexibase

41543316

Analogs

41543319
41543388
41543391
40053036
40053037

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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)	2.33	9.24	-67.84	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.49	-46.36	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543319

Analogs

41543388
41543391
40053036
40053037
40096671

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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)	2.33	9.61	-70.48	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.85	-49.58	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543322

Analogs

41543325
41543328
41543331
41543382
41543385

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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)	2.35	8.98	-67.54	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.22	-48.27	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543325

Analogs

41543328
41543331
41543382
41543385
41543322

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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)	2.35	9.41	-71.6	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.66	-52.99	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543328

Analogs

41543331
41543382
41543385
41543322
41543325

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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)	2.73	9.91	-67.36	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	9.15	-48.12	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41543331

Analogs

41543382
41543385
41543322
41543325
41543328

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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)	2.73	10.34	-71.41	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	9.59	-52.75	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41543334

Analogs

41543337

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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)	3.09	10.52	-68.25	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.77	-49.86	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41543337

Analogs

41543334

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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)	3.09	10.93	-72.28	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.22	-56.11	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41543340

Analogs

41543343
19911360

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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)	3.00	10.49	-67.27	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.74	-48.33	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41543343

Analogs

41543340
19911360

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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)	3.00	10.92	-71.36	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	10.17	-52.85	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41543346

Analogs

41543349
20326005

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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	10.71	-67.17	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.96	-48.04	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41543349

Analogs

41543346
20326005

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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	11.13	-71.14	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	10.39	-52.6	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41543352

Analogs

41543355
41543358
41543361
41543213
41543216

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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	8.98	-69.07	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.23	-49.54	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543355

Analogs

41543358
41543361
41543376
41543379
41543213

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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	9.41	-74.39	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.66	-55.43	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41543358

Analogs

41543361
41543376
41543379
41543213
41543216

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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	9.91	-68.93	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.16	-49.4	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41543361

Analogs

41543376
41543379
41543213
41543216
41543352

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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	10.34	-74.25	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.59	-55.36	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41543364

Analogs

41543367

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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)	3.11	10.53	-70.09	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.78	-50.45	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41543367

Analogs

41543364

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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)	3.11	10.98	-74.05	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	10.23	-55.12	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41543370

Analogs

41543373
16741551

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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)	3.25	10.71	-68.72	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.96	-49.33	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41543373

Analogs

16741551

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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)	3.25	11.14	-74.04	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	10.39	-55.23	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41543376

Analogs

41543379
35006286
35006288

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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)	3.02	10.49	-69.19	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	9.74	-49.85	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41543379

Analogs

35006286
35006288

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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)	3.02	10.92	-74.11	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	10.16	-55.5	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546590
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 = 546590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546590&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": "546590"        

    });
</script>

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