ZINC 12

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ZINC Item

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11535787

Analogs

11535788
6576773

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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)	2.91	1.68	-29.81	1	3	1	22	244.362	2	↓ MOL2 SDF SMILES Flexibase

11535788

Analogs

6576773

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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)	2.91	1.9	-31.21	1	3	1	22	244.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	2.13	-87.8	2	3	2	23	245.37	2	↓ MOL2 SDF SMILES Flexibase

53650687

Analogs

42407751
42407753

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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	8.59	-88.07	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.84	-34.69	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase

53650689

Analogs

42407751
42407753

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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	8.22	-87.49	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	8.09	-44.95	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase

53651138

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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)	2.55	9.34	-89.67	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.6	-35.24	2	4	1	37	287.431	6	↓ MOL2 SDF SMILES Flexibase

53651142

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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)	2.55	8.97	-89.16	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.84	-45.67	2	4	1	37	287.431	6	↓ MOL2 SDF SMILES Flexibase

53651531

Analogs

42407751
42407753

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	9.1	-87.08	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.29	-32.97	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase

53651533

Analogs

42407751
42407753

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	8.73	-85.98	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.68	-43.18	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase

53653926

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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)	1.93	7.67	-75.69	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.54	-45.09	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	9.78	-102.08	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase

53653928

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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)	1.93	7.98	-75.75	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.22	-43.48	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	9.43	-100	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase

53654528

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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	8.42	-76.99	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	8.29	-46.05	2	4	1	37	287.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	10.53	-103.93	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase

53654531

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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	8.73	-77.06	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.98	-44.34	2	4	1	37	287.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	10.18	-101.83	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase

53655240

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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	8.2	-74.85	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	8.08	-43.89	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	10.29	-101.4	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase

53655245

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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	8.5	-74.88	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.75	-42.22	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	9.95	-99.51	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase

53658887

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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)	1.93	9.46	-97.59	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.23	-44.35	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase

53659294

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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	10.21	-99.34	3	4	2	38	288.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.99	-45.3	2	4	1	37	287.431	6	↓ MOL2 SDF SMILES Flexibase

53659656

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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	10.32	-96.64	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	8.08	-42.35	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase

36753836

Analogs

44514024

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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)	0.69	4.9	-48.51	3	7	1	94	276.32	3	↓ MOL2 SDF SMILES Flexibase

36754463

Analogs

51952902

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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)	1.01	4.78	-80.19	4	4	2	49	246.358	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.66	-46.42	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase

36754464

Analogs

44513683

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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)	1.01	4.83	-80.09	4	4	2	49	246.358	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.7	-46.05	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase

58518091

Analogs

6606371

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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)	1.85	6.73	-33.49	2	6	1	60	345.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	6.61	-15.74	1	6	0	59	344.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	8.87	-46.23	2	6	1	60	345.467	8	↓ MOL2 SDF SMILES Flexibase

58518368

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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)	3.17	8.26	-32.98	2	5	1	51	329.468	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.13	-15.33	1	5	0	50	328.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	10.4	-45.8	2	5	1	51	329.468	7	↓ MOL2 SDF SMILES Flexibase

62844327

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	10.18	-60.61	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase

62844328

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	10.48	-60.3	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase

62844329

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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)	1.61	9.54	-61.5	1	5	0	62	273.336	3	↓ MOL2 SDF SMILES Flexibase

62844468

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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)	2.24	10.05	-61.84	1	5	0	62	307.781	3	↓ MOL2 SDF SMILES Flexibase

62846567

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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	10.36	-59.59	1	5	0	62	287.363	4	↓ MOL2 SDF SMILES Flexibase

62876570

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	10.82	-96.8	2	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.85	-50.95	0	5	-1	61	286.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	10.72	-46.41	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase

62876571

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	11.11	-95.5	2	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.51	-53.37	0	5	-1	61	286.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	10.35	-48.07	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase

62876572

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	10.77	-96.74	2	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.92	-57.66	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.8	-51.6	0	5	-1	61	286.355	3	↓ MOL2 SDF SMILES Flexibase

62876573

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	11.07	-95.17	2	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.45	-54.12	0	5	-1	61	286.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	9.21	-56.99	1	5	0	62	287.363	3	↓ MOL2 SDF SMILES Flexibase

62876574

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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)	1.61	10.49	-96.67	2	5	1	63	274.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.89	-54.26	0	5	-1	61	272.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	9.73	-49.24	1	5	0	62	273.336	3	↓ MOL2 SDF SMILES Flexibase

62876575

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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)	1.61	10.14	-96.61	2	5	1	63	274.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	8.17	-51.72	0	5	-1	61	272.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	10.05	-46.65	1	5	0	62	273.336	3	↓ MOL2 SDF SMILES Flexibase

62876976

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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)	2.24	10.23	-49.18	1	5	0	62	307.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	8.39	-50.77	0	5	-1	61	306.773	3	↓ MOL2 SDF SMILES Flexibase

62876977

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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)	2.24	10.55	-46.73	1	5	0	62	307.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	8.68	-48.5	0	5	-1	61	306.773	3	↓ MOL2 SDF SMILES Flexibase

62877525

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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)	1.94	10.71	-76.73	2	5	1	63	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	9.02	-51.92	0	5	-1	61	286.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	10.61	-35.89	1	5	0	62	287.363	4	↓ MOL2 SDF SMILES Flexibase

62877526

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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)	1.94	10.61	-95.6	2	5	1	63	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	8.64	-50.94	0	5	-1	61	286.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	10.51	-45.34	1	5	0	62	287.363	4	↓ MOL2 SDF SMILES Flexibase

69249407

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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)	3.11	7.77	-35.88	2	4	1	42	329.251	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.61	-7.7	1	4	0	41	328.243	4	↓ MOL2 SDF SMILES Flexibase

69249408

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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)	3.11	7.42	-38.51	2	4	1	42	329.251	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.81	-7.86	1	4	0	41	328.243	4	↓ MOL2 SDF SMILES Flexibase

69251738

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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)	1.71	7.28	-32.72	2	4	1	42	274.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.56	-26.01	2	4	1	42	274.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.13	-9.94	1	4	0	41	273.38	4	↓ MOL2 SDF SMILES Flexibase

69251739

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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)	1.71	6.94	-34.89	2	4	1	42	274.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.75	-26.55	2	4	1	42	274.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.32	-9.66	1	4	0	41	273.38	4	↓ MOL2 SDF SMILES Flexibase

70188266

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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)	1.77	8.34	-94.71	4	4	2	49	274.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.09	-49.21	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase

70188299

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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)	2.00	8.19	-96.47	4	4	2	49	294.83	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.94	-47.61	3	4	1	48	293.822	4	↓ MOL2 SDF SMILES Flexibase

70188449

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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)	1.77	8.28	-95.04	4	4	2	49	274.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.16	-76.54	4	4	2	49	274.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.04	-49.53	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase

70189757

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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)	2.75	9.87	-90.58	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.65	-44.56	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase

70189781

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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)	2.98	9.72	-92.19	3	4	2	38	308.857	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.5	-42.9	2	4	1	37	307.849	5	↓ MOL2 SDF SMILES Flexibase

70189786

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42427573

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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)	2.36	9.22	-90.93	3	4	2	38	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.99	-45.17	2	4	1	37	273.404	5	↓ MOL2 SDF SMILES Flexibase

70189903

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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)	2.75	9.82	-90.95	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.35	-72.33	3	4	2	38	288.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.59	-44.99	2	4	1	37	287.431	5	↓ MOL2 SDF SMILES Flexibase

70192696

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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)	2.92	7.93	-38.1	2	4	1	37	307.849	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.54	-102.84	3	4	2	38	308.857	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.7	-91.6	3	4	2	38	308.857	5	↓ MOL2 SDF SMILES Flexibase

70192698

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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)	2.92	7.74	-47.07	2	4	1	37	307.849	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.89	-107.34	3	4	2	38	308.857	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.87	-86.39	3	4	2	38	308.857	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40487
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 = 40487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40487&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": "40487"        

    });
</script>

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