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ZINC Item

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5562670

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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)	2.18	-1.48	-51.24	2	6	-1	98	347.778	4	↓ MOL2 SDF SMILES Flexibase

6728738

Analogs

31979531
31979533
39679587

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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)	2.61	1.3	-50.57	1	4	-1	69	292.261	3	↓ MOL2 SDF SMILES Flexibase

6728740

Analogs

31979531
31979533
39679587

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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)	2.61	1.13	-45.25	1	4	-1	69	292.261	3	↓ MOL2 SDF SMILES Flexibase

6729365

Analogs

16551779
16551782
39679609
5928014
3634326

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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)	1.82	-0.28	-59.11	1	6	-1	89	327.36	4	↓ MOL2 SDF SMILES Flexibase

6729368

Analogs

16551779
16551782
39679609
5928014
3634326

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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)	1.82	-0.17	-53.21	1	6	-1	89	327.36	4	↓ MOL2 SDF SMILES Flexibase

6729696

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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	0.71	-51.63	1	5	-1	78	322.287	5	↓ MOL2 SDF SMILES Flexibase

6729699

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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	0.71	-46.68	1	5	-1	78	322.287	5	↓ MOL2 SDF SMILES Flexibase

44830425

Analogs

44830428
42734026
42734029

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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)	1.67	6.62	-49.2	2	6	-1	98	331.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.92	-15.38	3	6	0	95	332.331	4	↓ MOL2 SDF SMILES Flexibase

44830428

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44830425
42734026
42734029

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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)	1.67	6.37	-47.1	2	6	-1	98	331.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.42	-11.48	3	6	0	95	332.331	4	↓ MOL2 SDF SMILES Flexibase

19432442

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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	7.17	-60.61	1	4	-1	69	290.726	3	↓ MOL2 SDF SMILES Flexibase

19432444

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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	7.14	-58.23	1	4	-1	69	290.726	3	↓ MOL2 SDF SMILES Flexibase

36119798

Analogs

39679249
17056407

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.17	-60.69	1	5	-1	78	322.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.39	-15.93	2	5	0	76	323.295	5	↓ MOL2 SDF SMILES Flexibase

36121626

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.37	-58.64	1	5	-1	78	320.752	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	5.67	-13.74	2	5	0	76	321.76	4	↓ MOL2 SDF SMILES Flexibase

36121628

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.2	-41.57	1	5	-1	78	320.752	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	5.25	-8.83	2	5	0	76	321.76	4	↓ MOL2 SDF SMILES Flexibase

60518352

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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)	3.58	8.03	-14.97	1	5	0	75	292.722	3	↓ MOL2 SDF SMILES Flexibase

2086098

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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)	3.40	0.78	-43.94	1	6	-1	95	342.371	7	↓ MOL2 SDF SMILES Flexibase

69097209

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.14	-60.86	1	7	-1	105	372.397	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.6	-20.92	2	7	0	102	373.405	7	↓ MOL2 SDF SMILES Flexibase

62824007

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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)	4.11	8.94	-41.64	1	4	-1	69	382.177	3	↓ MOL2 SDF SMILES Flexibase

62824008

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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)	4.11	8.91	-41.33	1	4	-1	69	382.177	3	↓ MOL2 SDF SMILES Flexibase

62825051

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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	9.08	-41.6	1	4	-1	69	414.073	3	↓ MOL2 SDF SMILES Flexibase

62825052

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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	9.12	-40.59	1	4	-1	69	414.073	3	↓ MOL2 SDF SMILES Flexibase

62826345

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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)	3.82	8.64	-48.71	1	4	-1	69	335.177	3	↓ MOL2 SDF SMILES Flexibase

62826346

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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)	3.82	8.52	-44.73	1	4	-1	69	335.177	3	↓ MOL2 SDF SMILES Flexibase

62839170

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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	4.64	-49.64	4	4	1	66	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.21	-9.55	3	4	0	64	272.348	5	↓ MOL2 SDF SMILES Flexibase

62839171

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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	4.64	-44.27	4	4	1	66	273.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.2	-12	3	4	0	64	272.348	5	↓ MOL2 SDF SMILES Flexibase

63008880

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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)	3.01	7.63	-49.11	1	4	-1	69	274.271	3	↓ MOL2 SDF SMILES Flexibase

63008881

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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)	3.01	7.6	-47.43	1	4	-1	69	274.271	3	↓ MOL2 SDF SMILES Flexibase

55150008

Analogs

39679274
39679275
39679668

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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)	2.71	7.99	-60.74	2	6	-1	98	355.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.25	-26.56	3	6	0	95	356.422	5	↓ MOL2 SDF SMILES Flexibase

55150009

Analogs

39679274
39679275
39679668

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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)	2.71	7.78	-51.29	2	6	-1	98	355.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	5.83	-18.03	3	6	0	95	356.422	5	↓ MOL2 SDF SMILES Flexibase

55150419

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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)	2.67	8.18	-61.85	2	6	-1	98	355.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.46	-16.54	3	6	0	95	356.422	6	↓ MOL2 SDF SMILES Flexibase

55150421

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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)	2.67	7.99	-44.01	2	6	-1	98	355.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.04	-11.91	3	6	0	95	356.422	6	↓ MOL2 SDF SMILES Flexibase

55150452

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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)	3.03	8.61	-56.17	2	6	-1	98	375.832	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	6.77	-14.96	3	6	0	95	376.84	6	↓ MOL2 SDF SMILES Flexibase

55150454

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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)	3.03	8.22	-54.69	2	6	-1	98	375.832	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	6.27	-11.29	3	6	0	95	376.84	6	↓ MOL2 SDF SMILES Flexibase

55150533

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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)	3.24	8.51	-61.93	2	6	-1	98	369.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	6.78	-16.1	3	6	0	95	370.449	6	↓ MOL2 SDF SMILES Flexibase

55150535

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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)	3.24	8.3	-44.01	2	6	-1	98	369.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	6.35	-11.53	3	6	0	95	370.449	6	↓ MOL2 SDF SMILES Flexibase

55150826

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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)	2.15	7.01	-57.02	2	6	-1	98	347.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.17	-15.84	3	6	0	95	348.786	4	↓ MOL2 SDF SMILES Flexibase

55150827

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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)	2.15	6.62	-55.02	2	6	-1	98	347.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	4.66	-12.09	3	6	0	95	348.786	4	↓ MOL2 SDF SMILES Flexibase

55150986

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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)	3.28	8.68	-62.46	2	6	-1	98	389.859	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.92	-24.27	3	6	0	95	390.867	6	↓ MOL2 SDF SMILES Flexibase

55150988

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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)	3.28	8.51	-45.15	2	6	-1	98	389.859	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.55	-16.76	3	6	0	95	390.867	6	↓ MOL2 SDF SMILES Flexibase

55151066

Analogs

39679261
39679262

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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	7.45	-62.16	2	6	-1	98	341.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.73	-16.8	3	6	0	95	342.395	6	↓ MOL2 SDF SMILES Flexibase

55151068

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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	7.24	-44.3	2	6	-1	98	341.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.29	-12.23	3	6	0	95	342.395	6	↓ MOL2 SDF SMILES Flexibase

55151089

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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)	1.31	6.62	-63.94	1	7	-1	99	357.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.27	-25.73	2	7	0	96	358.394	5	↓ MOL2 SDF SMILES Flexibase

55151091

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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)	1.31	6.64	-54.59	1	7	-1	99	357.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	4.7	-18.26	2	7	0	96	358.394	5	↓ MOL2 SDF SMILES Flexibase

55471248

Analogs

39679257
39679274
39679275
39679331
39679332

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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)	1.30	7.19	-53.38	1	6	-1	90	327.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.56	-27.96	2	6	0	87	328.368	4	↓ MOL2 SDF SMILES Flexibase

55471250

Analogs

39679257
39679274
39679275
39679331
39679332

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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)	1.30	7.21	-51.68	1	6	-1	90	327.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.26	-19.38	2	6	0	87	328.368	4	↓ MOL2 SDF SMILES Flexibase

65562117

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	8.49	-10.43	1	4	0	55	285.343	4	↓ MOL2 SDF SMILES Flexibase

65562119

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	8.48	-9.49	1	4	0	55	285.343	4	↓ MOL2 SDF SMILES Flexibase

65562284

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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)	3.66	6.22	-10.46	1	4	0	48	307.777	4	↓ MOL2 SDF SMILES Flexibase

65562285

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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)	3.66	6.22	-9.36	1	4	0	48	307.777	4	↓ MOL2 SDF SMILES Flexibase

65562289

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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)	2.88	8.81	-8.37	1	2	0	29	241.334	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1864
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 = 1864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1864&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": "1864"        

    });
</script>

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