ZINC 12

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)	1.26	-0.48	-86.29	3	5	2	51	334.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	-0.47	-162.19	4	5	3	52	335.516	8	↓ MOL2 SDF SMILES Flexibase

53650760

Analogs

42407813
42407815

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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)	1.28	5.54	-32.85	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	7.39	-106.4	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.25	-90.84	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53650761

Analogs

42407813
42407815

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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)	1.28	5.85	-40.99	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	7.83	-114.25	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.91	-94.3	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53650800

Analogs

42407851
42407853

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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	6.12	-90.21	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.72	-43.9	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

53650802

Analogs

42407851
42407853

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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	6.49	-90.76	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.92	-35.51	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

53651213

Analogs

43894354
43894356
43894358
43894360
43894499

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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)	1.78	6.31	-33.51	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.15	-108.52	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.01	-92.48	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53651215

Analogs

43894354
43894356
43894358
43894360
43894499

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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)	1.78	6.61	-41.77	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.59	-116.84	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.66	-96.12	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53651629

Analogs

43894347
43894349
43894350
43894352
43894354

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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)	1.92	6.01	-31.71	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.93	-105.06	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.78	-90.05	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53651631

Analogs

43894347
43894349
43894350
43894352
43894354

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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)	1.92	6.34	-39.11	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.47	-92.55	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	8.35	-113.39	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53653071

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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)	2.02	7	-33.32	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	8.83	-109.49	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.71	-93.42	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53653074

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)	2.02	7.3	-41.7	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	9.28	-116.95	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.32	-95.2	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53654127

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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)	2.36	6.62	-79.96	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	5.36	-41.1	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

53654130

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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)	2.36	6.28	-80.3	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	5.92	-42.39	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

53655459

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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)	1.80	5.82	-39.66	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.85	-79.04	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	8.07	-99.44	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53655463

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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)	1.80	5.44	-38.5	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	6.16	-78.01	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.66	-97.89	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53657154

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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)	2.31	6.23	-38.18	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.49	-98.87	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.26	-77.92	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53657157

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)	2.31	5.85	-37.02	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.58	-77.07	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.08	-97.18	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53657826

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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)	1.90	6.74	-41.8	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	9	-102.8	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.76	-81.44	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53657830

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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)	1.90	6.36	-40.57	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.09	-80.64	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	8.58	-101.13	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53659019

Analogs

44518761

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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)	2.36	7.6	-99.93	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.37	-41.85	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

53659742

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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)	1.80	8.09	-94.69	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.83	-38.56	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase

53660734

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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)	1.90	9.01	-97.71	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	6.74	-40.74	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase

57920459

Analogs

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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)	1.27	5.55	-40.79	3	7	1	85	363.482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.29	-12.02	2	7	0	84	362.474	8	↓ MOL2 SDF SMILES Flexibase

57920468

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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)	1.27	5.14	-40.57	3	7	1	85	363.482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	2.91	-12.47	2	7	0	84	362.474	8	↓ MOL2 SDF SMILES Flexibase

62844223

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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)	2.04	8.11	-57.77	1	5	0	67	292.379	4	↓ MOL2 SDF SMILES Flexibase

62876068

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)	2.04	7.7	-45.17	1	5	0	67	292.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.86	-48.42	0	5	-1	65	291.371	4	↓ MOL2 SDF SMILES Flexibase

62876069

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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)	2.04	8.27	-43.7	1	5	0	67	292.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.38	-47.25	0	5	-1	65	291.371	4	↓ MOL2 SDF SMILES Flexibase

62951319

Analogs

42446368
42446370

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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	6.17	-26.83	3	3	1	43	248.394	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.88	-43.04	3	3	1	44	248.394	4	↓ MOL2 SDF SMILES Flexibase

62951320

Analogs

42446368
42446370

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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	6.52	-26.41	3	3	1	43	248.394	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.89	-43.15	3	3	1	44	248.394	4	↓ MOL2 SDF SMILES Flexibase

62951406

Analogs

43338689
43338690
43338691
43338692
43338776

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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)	1.86	6.6	-29.33	3	3	1	43	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.42	-43.94	3	3	1	44	262.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.19	-105.4	4	3	2	45	263.429	4	↓ MOL2 SDF SMILES Flexibase

62951407

Analogs

43338689
43338690
43338691
43338692
43338776

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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)	1.86	6.81	-28.95	3	3	1	43	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.28	-43.64	3	3	1	44	262.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.41	-106.61	4	3	2	45	263.429	4	↓ MOL2 SDF SMILES Flexibase

62951408

Analogs

43338689
43338690
43338691
43338692
43338776

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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)	1.86	6.72	-29.21	3	3	1	43	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.27	-43.91	3	3	1	44	262.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.12	-99.85	4	3	2	45	263.429	4	↓ MOL2 SDF SMILES Flexibase

62951409

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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)	1.86	6.65	-29.05	3	3	1	43	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.08	-35.16	3	3	1	44	262.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.56	-100.02	4	3	2	45	263.429	4	↓ MOL2 SDF SMILES Flexibase

62951495

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43339143
43339144

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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)	2.39	7.44	-29.48	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.04	-33.83	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.06	-106.18	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951496

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43339143
43339144

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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)	2.39	7.55	-27.38	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.14	-43.23	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.17	-107.61	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951497

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43339143
43339144

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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)	2.39	7.58	-29.63	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.82	-39.35	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	5.74	-100.45	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951498

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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)	2.39	7.33	-26.89	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.87	-37.27	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.02	-108.28	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951706

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42446368
42446370

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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)	1.79	6.97	-26.74	3	3	1	43	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.25	-38.16	3	3	1	44	262.421	5	↓ MOL2 SDF SMILES Flexibase

62951707

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42446368
42446370

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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)	1.79	6.68	-27.13	3	3	1	43	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.2	-38.15	3	3	1	44	262.421	5	↓ MOL2 SDF SMILES Flexibase

62951757

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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)	2.19	7.03	-27.05	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.5	-35.45	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6	-100.63	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951758

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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)	2.19	7.23	-27.61	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.59	-31.99	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.74	-101.47	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951759

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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)	2.19	7.24	-29.8	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.69	-43.91	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.92	-107.01	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951760

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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)	2.19	7.16	-29.56	3	3	1	43	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.88	-41.62	3	3	1	44	276.448	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.64	-108.42	4	3	2	45	277.456	5	↓ MOL2 SDF SMILES Flexibase

62951812

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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)	2.73	7.83	-27.29	3	3	1	43	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.49	-33.94	3	3	1	44	290.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.57	-106.68	4	3	2	45	291.483	6	↓ MOL2 SDF SMILES Flexibase

62951813

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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)	2.73	8.06	-30.09	3	3	1	43	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.61	-43.32	3	3	1	44	290.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.65	-107.91	4	3	2	45	291.483	6	↓ MOL2 SDF SMILES Flexibase

62951814

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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)	2.73	8.04	-27.88	3	3	1	43	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.35	-38.6	3	3	1	44	290.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.64	-108	4	3	2	45	291.483	6	↓ MOL2 SDF SMILES Flexibase

62951815

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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)	2.73	7.93	-29.93	3	3	1	43	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.49	-37.7	3	3	1	44	290.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.79	-100.99	4	3	2	45	291.483	6	↓ MOL2 SDF SMILES Flexibase

62953761

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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)	4.50	8.43	-31.18	1	2	1	17	288.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	6.2	-3.49	0	2	0	16	287.234	3	↓ MOL2 SDF SMILES Flexibase

62956746

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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)	3.31	6.75	-29.25	3	3	1	43	268.812	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	4.51	-4.14	2	3	0	42	267.804	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20867
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 = 20867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20867&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": "20867"        

    });
</script>

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