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ZINC Item

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37072950

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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)	2.58	7.93	-35.96	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase

37072951

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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)	2.58	8.18	-33.99	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase

37072952

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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)	2.58	8.17	-33.83	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase

37072953

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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)	2.58	7.86	-35.54	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase

37087205

Analogs

30908806
30908807
30908727

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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)	2.34	7.3	-36.15	2	3	1	34	276.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.61	-6.22	1	3	0	30	275.421	4	↓ MOL2 SDF SMILES Flexibase

37087206

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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)	2.34	7.7	-34.12	2	3	1	34	276.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.63	-5.94	1	3	0	30	275.421	4	↓ MOL2 SDF SMILES Flexibase

37087207

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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)	2.34	7.68	-33.95	2	3	1	34	276.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.83	-6.37	1	3	0	30	275.421	4	↓ MOL2 SDF SMILES Flexibase

37087208

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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)	2.34	7.47	-35.22	2	3	1	34	276.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.59	-7.76	1	3	0	30	275.421	4	↓ MOL2 SDF SMILES Flexibase

37087312

Analogs

41204462
41204464
41204466
41204468
30908806

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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	7.89	-37.62	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.06	-96.41	3	3	2	36	277.437	3	↓ MOL2 SDF SMILES Flexibase

37087313

Analogs

41204462
41204464
41204466
41204468
30908806

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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	7.1	-37.25	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	7.26	-97.57	3	3	2	36	277.437	3	↓ MOL2 SDF SMILES Flexibase

37087314

Analogs

41204462
41204464
41204466
41204468
30908806

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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	7.09	-37.2	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	7.25	-97.55	3	3	2	36	277.437	3	↓ MOL2 SDF SMILES Flexibase

37087315

Analogs

41204462
41204464
41204466
41204468
30908806

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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	7.89	-37.62	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.05	-96.48	3	3	2	36	277.437	3	↓ MOL2 SDF SMILES Flexibase

37088339

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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)	0.97	7.17	-35.88	2	5	0	75	305.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.41	-52.7	1	5	-1	70	304.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	7.33	-60.44	3	5	1	76	306.411	5	↓ MOL2 SDF SMILES Flexibase

37088340

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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)	0.97	7.57	-32.99	2	5	0	75	305.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.45	-50.88	1	5	-1	70	304.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	7.73	-63.6	3	5	1	76	306.411	5	↓ MOL2 SDF SMILES Flexibase

37088341

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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)	0.97	7.54	-32.5	2	5	0	75	305.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.66	-55.12	1	5	-1	70	304.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	7.71	-63.24	3	5	1	76	306.411	5	↓ MOL2 SDF SMILES Flexibase

37088342

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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)	0.97	7.23	-36.87	2	5	0	75	305.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.36	-51.95	1	5	-1	70	304.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	7.39	-60.9	3	5	1	76	306.411	5	↓ MOL2 SDF SMILES Flexibase

70091128

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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)	2.21	7.6	-37.55	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.58	-7.19	1	3	0	30	275.421	3	↓ MOL2 SDF SMILES Flexibase

70091129

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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)	2.21	6.79	-37.3	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.26	-6.38	1	3	0	30	275.421	3	↓ MOL2 SDF SMILES Flexibase

70091130

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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)	2.21	6.79	-37.09	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.36	-7.79	1	3	0	30	275.421	3	↓ MOL2 SDF SMILES Flexibase

70091131

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)	2.21	7.58	-37.68	2	3	1	34	276.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.6	-6.92	1	3	0	30	275.421	3	↓ MOL2 SDF SMILES Flexibase

70091534

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)	1.58	5.12	-39.5	3	4	1	55	306.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.1	-7.67	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase

70091535

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)	1.58	4.31	-39.37	3	4	1	55	306.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.78	-6.73	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase

70091536

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)	1.58	4.3	-39.39	3	4	1	55	306.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.88	-8	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase

70091537

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)	1.58	5.1	-39.78	3	4	1	55	306.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.11	-7.22	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase

41204462

Analogs

41204464
41204466
41204468
37087312
37087313

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	8.68	-37.61	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.84	-96.57	3	3	2	36	291.464	4	↓ MOL2 SDF SMILES Flexibase

41204464

Analogs

41204466
41204468
41204462
37087312
37087313

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.89	-37.31	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.05	-97.76	3	3	2	36	291.464	4	↓ MOL2 SDF SMILES Flexibase

41204466

Analogs

41204468
41204462
41204464
37087312
37087313

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.88	-37.18	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.04	-97.74	3	3	2	36	291.464	4	↓ MOL2 SDF SMILES Flexibase

41204468

Analogs

41204462
41204464
41204466
37087312
37087313

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	8.68	-37.69	2	3	1	34	290.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.84	-96.65	3	3	2	36	291.464	4	↓ MOL2 SDF SMILES Flexibase

37304903

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)	2.57	6.78	-37.04	2	3	1	34	341.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.3	-6.94	1	3	0	30	340.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.94	-98.42	3	3	2	36	342.306	3	↓ MOL2 SDF SMILES Flexibase

37304904

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)	2.57	7.58	-36.64	2	3	1	34	341.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.56	-6.64	1	3	0	30	340.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.74	-96.94	3	3	2	36	342.306	3	↓ MOL2 SDF SMILES Flexibase

37304905

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)	2.57	7.57	-36.71	2	3	1	34	341.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.57	-6.21	1	3	0	30	340.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.73	-97.06	3	3	2	36	342.306	3	↓ MOL2 SDF SMILES Flexibase

37304906

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)	2.57	6.76	-36.94	2	3	1	34	341.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.31	-8.71	1	3	0	30	340.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.93	-98.37	3	3	2	36	342.306	3	↓ MOL2 SDF SMILES Flexibase

37322372

Analogs

38003305
38003306
38003307
38003308

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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)	1.94	4.29	-39.15	3	4	1	55	371.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.81	-7.21	2	4	0	50	370.316	5	↓ MOL2 SDF SMILES Flexibase

37322373

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38003305
38003306
38003307
38003308

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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)	1.94	5.09	-38.61	3	4	1	55	371.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.06	-7.13	2	4	0	50	370.316	5	↓ MOL2 SDF SMILES Flexibase

37322374

Analogs

38003305
38003306
38003307
38003308

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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)	1.94	5.09	-38.87	3	4	1	55	371.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.08	-6.6	2	4	0	50	370.316	5	↓ MOL2 SDF SMILES Flexibase

37322375

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)	1.94	4.27	-39.15	3	4	1	55	371.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.82	-8.89	2	4	0	50	370.316	5	↓ MOL2 SDF SMILES Flexibase

49541417

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)	2.89	8.02	-37.09	2	3	1	34	290.456	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.36	-6.06	1	3	0	30	289.448	5	↓ MOL2 SDF SMILES Flexibase

49541418

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)	2.89	8.49	-34.63	2	3	1	34	290.456	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.4	-5.83	1	3	0	30	289.448	5	↓ MOL2 SDF SMILES Flexibase

49541419

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)	2.89	8.46	-34.71	2	3	1	34	290.456	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.6	-6.21	1	3	0	30	289.448	5	↓ MOL2 SDF SMILES Flexibase

49541420

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)	2.89	8.21	-35.6	2	3	1	34	290.456	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.28	-7.66	1	3	0	30	289.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 134170
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 = 134170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134170&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": "134170"        

    });
</script>

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