ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36542278

Analogs

36542279
22635796
22635802

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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	1.86	-43.65	4	6	1	79	360.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	-0.56	-9.96	3	6	0	77	359.451	3	↓ MOL2 SDF SMILES Flexibase

36542279

Analogs

36542278
22635796
22635802

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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	1.87	-44.37	4	6	1	79	360.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	-0.53	-9.67	3	6	0	77	359.451	3	↓ MOL2 SDF SMILES Flexibase

53629609

Analogs

39237872

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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)	2.50	5.47	-42.11	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.01	-14.49	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

53629611

Analogs

39237872

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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)	2.50	5.73	-43.51	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.26	-16.19	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

53629613

Analogs

39237872

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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)	2.50	5.85	-45.17	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.38	-17.22	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

53629622

Analogs

39237892

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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)	3.65	8.84	-40.61	4	7	1	87	445.469	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.38	-15.49	3	7	0	85	444.461	7	↓ MOL2 SDF SMILES Flexibase

13127626

Analogs

13127627

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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)	3.56	8.63	-13.42	1	4	0	43	298.349	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.25	-26.1	2	4	1	48	299.357	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.07	-27.58	2	4	1	44	299.357	1	↓ MOL2 SDF SMILES Flexibase

13127627

Analogs

13127626

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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)	3.56	8.62	-13.49	1	4	0	43	298.349	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.25	-26.15	2	4	1	48	299.357	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.05	-27.61	2	4	1	44	299.357	1	↓ MOL2 SDF SMILES Flexibase

13127638

Analogs

13127639
6315841
6315843

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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)	3.68	8.89	-15.36	1	4	0	43	298.349	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	9.64	-81.72	3	4	2	49	300.365	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.33	-24.72	2	4	1	44	299.357	1	↓ MOL2 SDF SMILES Flexibase

13127639

Analogs

6315841
6315843
13127638

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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)	3.68	9.09	-13.75	1	4	0	43	298.349	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	9.63	-81.75	3	4	2	49	300.365	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.53	-23.44	2	4	1	44	299.357	1	↓ MOL2 SDF SMILES Flexibase

59416234

Analogs

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Popular Name: ethyl ethyl

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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)	2.79	6.47	-9.88	1	7	0	97	323.736	5	↓ MOL2 SDF SMILES Flexibase

59416236

Analogs

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Popular Name: ethyl ethyl

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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)	2.79	6.49	-10.03	1	7	0	97	323.736	5	↓ MOL2 SDF SMILES Flexibase

59416238

Analogs

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Popular Name: ethyl ethyl

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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)	2.96	6.6	-10.58	1	7	0	97	303.318	5	↓ MOL2 SDF SMILES Flexibase

59416241

Analogs

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Popular Name: ethyl ethyl

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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)	2.96	6.64	-11.18	1	7	0	97	303.318	5	↓ MOL2 SDF SMILES Flexibase

60220116

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)	1.53	3.17	-4.19	0	3	0	25	168.24	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	4.25	-28.95	1	3	1	26	169.248	4	↓ MOL2 SDF SMILES Flexibase

539168

Analogs

539169

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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)	4.58	8.56	-11.74	1	3	0	30	263.344	1	↓ MOL2 SDF SMILES Flexibase

539169

Analogs

539168

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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)	4.58	8.61	-11.75	1	3	0	30	263.344	1	↓ MOL2 SDF SMILES Flexibase

539914

Analogs

539916

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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)	4.24	11	-14.24	0	4	0	34	326.403	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	11.44	-26.23	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

539916

Analogs

539914

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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)	4.24	11.12	-14.63	0	4	0	34	326.403	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	11.56	-26.02	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

540254

Analogs

540255

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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)	4.44	9.36	-11.39	1	3	0	30	303.39	1	↓ MOL2 SDF SMILES Flexibase

540255

Analogs

540254

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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)	4.44	9.36	-11.42	1	3	0	30	303.39	1	↓ MOL2 SDF SMILES Flexibase

541187

Analogs

541189
17382137
17382139

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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)	4.95	-0.64	-12.91	0	4	0	34	329.403	2	↓ MOL2 SDF SMILES Flexibase

541189

Analogs

17382137
17382139
541187

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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)	4.95	-0.65	-13.45	0	4	0	34	329.403	2	↓ MOL2 SDF SMILES Flexibase

541251

Analogs

541252

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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)	5.46	10.93	-12.33	1	3	0	30	329.378	1	↓ MOL2 SDF SMILES Flexibase

541252

Analogs

541251

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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)	5.46	10.94	-12.28	1	3	0	30	329.378	1	↓ MOL2 SDF SMILES Flexibase

541317

Analogs

541319

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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)	4.30	11.52	-13.53	0	4	0	34	326.403	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.76	-22.31	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

541319

Analogs

541317

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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)	4.30	11.62	-13.93	0	4	0	34	326.403	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.86	-23.58	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

541324

Analogs

541325

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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)	1.62	7.11	-46.12	1	5	-1	69	307.358	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.52	-109.83	0	5	-2	75	306.35	2	↓ MOL2 SDF SMILES Flexibase

541325

Analogs

541324

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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)	1.62	7.11	-46.11	1	5	-1	69	307.358	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.54	-109.79	0	5	-2	75	306.35	2	↓ MOL2 SDF SMILES Flexibase

542024

Analogs

542026

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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)	4.18	11.05	-12.74	0	4	0	34	326.403	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	11.49	-26.36	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

542026

Analogs

542024

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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)	4.18	-1.98	-12.85	0	4	0	33	326.403	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	-1.81	-26.58	1	4	1	35	327.411	2	↓ MOL2 SDF SMILES Flexibase

542688

Analogs

542689
2436760
2436763

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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)	5.30	10.86	-12.1	1	3	0	30	311.388	1	↓ MOL2 SDF SMILES Flexibase

542689

Analogs

2436760
2436763
542688

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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)	5.30	10.87	-12.1	1	3	0	30	311.388	1	↓ MOL2 SDF SMILES Flexibase

5197746

Analogs

1307205

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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)	5.35	9.48	-39.09	0	7	-1	90	385.403	3	↓ MOL2 SDF SMILES Flexibase

65502014

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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)	2.85	5.74	-18.1	1	6	0	69	320.352	2	↓ MOL2 SDF SMILES Flexibase

65502018

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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)	2.85	5.74	-18.12	1	6	0	69	320.352	2	↓ MOL2 SDF SMILES Flexibase

69701050

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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)	3.98	9.84	-21.1	0	8	0	87	452.47	3	↓ MOL2 SDF SMILES Flexibase

69701052

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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)	3.98	9.83	-20.52	0	8	0	87	452.47	3	↓ MOL2 SDF SMILES Flexibase

69701056

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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)	4.35	10.39	-21.44	0	8	0	87	466.497	3	↓ MOL2 SDF SMILES Flexibase

69701059

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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)	4.35	10.37	-20.81	0	8	0	87	466.497	3	↓ MOL2 SDF SMILES Flexibase

69701079

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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)	3.53	9.19	-21.1	0	8	0	87	438.443	3	↓ MOL2 SDF SMILES Flexibase

69701081

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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)	3.53	9.19	-20.56	0	8	0	87	438.443	3	↓ MOL2 SDF SMILES Flexibase

69701087

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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)	3.69	9.25	-20.21	0	8	0	87	456.433	3	↓ MOL2 SDF SMILES Flexibase

69701089

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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)	3.69	9.26	-19.68	0	8	0	87	456.433	3	↓ MOL2 SDF SMILES Flexibase

69701091

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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	7.01	-59.12	1	7	-1	100	333.327	2	↓ MOL2 SDF SMILES Flexibase

69701093

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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	7.02	-59.11	1	7	-1	100	333.327	2	↓ MOL2 SDF SMILES Flexibase

69701099

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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)	4.44	10.59	-20.87	0	8	0	87	466.497	4	↓ MOL2 SDF SMILES Flexibase

69701101

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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)	4.44	10.59	-20.26	0	8	0	87	466.497	4	↓ MOL2 SDF SMILES Flexibase

69701108

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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)	5.04	11.07	-20.68	0	8	0	87	480.524	4	↓ MOL2 SDF SMILES Flexibase

69701110

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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)	5.04	11.06	-20.1	0	8	0	87	480.524	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98880
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 = 98880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98880&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": "98880"        

    });
</script>

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