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ZINC Item

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62038083

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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)	3.60	8.52	-38.07	2	1	1	17	222.327	5	↓ MOL2 SDF SMILES Flexibase

62038084

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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)	3.60	8.51	-38.14	2	1	1	17	222.327	5	↓ MOL2 SDF SMILES Flexibase

62038085

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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)	3.60	8.63	-37.88	2	1	1	17	222.327	5	↓ MOL2 SDF SMILES Flexibase

62038086

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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)	3.60	8.61	-37.59	2	1	1	17	222.327	5	↓ MOL2 SDF SMILES Flexibase

62038343

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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)	3.55	9.26	-37.35	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

62038344

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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)	3.55	9	-36.98	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

62038345

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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)	3.55	9.02	-36.98	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

62038346

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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)	3.55	9.4	-37.13	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

62038393

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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)	3.27	8.22	-39.73	2	1	1	17	208.3	5	↓ MOL2 SDF SMILES Flexibase

62038394

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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)	3.27	8.22	-39.5	2	1	1	17	208.3	5	↓ MOL2 SDF SMILES Flexibase

20122562

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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)	3.78	8.72	-42.61	2	1	1	17	224.755	5	↓ MOL2 SDF SMILES Flexibase

20122563

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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)	3.78	8.53	-42.71	2	1	1	17	224.755	5	↓ MOL2 SDF SMILES Flexibase

52883326

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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)	2.98	7.5	-35.15	3	2	1	30	233.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.01	-1.43	2	2	0	29	232.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.71	-119.75	4	2	2	32	234.387	5	↓ MOL2 SDF SMILES Flexibase

52883327

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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)	2.98	7.31	-30.87	3	2	1	30	233.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	5.98	-1.52	2	2	0	29	232.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.5	-114.09	4	2	2	32	234.387	5	↓ MOL2 SDF SMILES Flexibase

52883364

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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)	2.65	7.6	-32.94	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.75	-1.58	2	2	0	29	218.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.07	-119.07	4	2	2	32	220.36	5	↓ MOL2 SDF SMILES Flexibase

52883365

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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)	2.65	6.93	-32.8	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.06	-1.44	2	2	0	29	218.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.16	-117.63	4	2	2	32	220.36	5	↓ MOL2 SDF SMILES Flexibase

52883398

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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)	2.06	5.39	-40.94	4	2	1	43	205.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.63	-127.94	5	2	2	44	206.333	5	↓ MOL2 SDF SMILES Flexibase

52883399

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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)	2.06	5.3	-36.61	4	2	1	43	205.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.66	-128.68	5	2	2	44	206.333	5	↓ MOL2 SDF SMILES Flexibase

52883486

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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	8.51	-35.67	3	2	1	30	247.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.34	-1.41	2	2	0	29	246.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.78	-122.58	4	2	2	32	248.414	7	↓ MOL2 SDF SMILES Flexibase

52883487

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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	8.5	-31.39	3	2	1	30	247.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.16	-1.18	2	2	0	29	246.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.8	-121.38	4	2	2	32	248.414	7	↓ MOL2 SDF SMILES Flexibase

52883566

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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)	3.33	8.43	-30.59	3	2	1	30	247.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.04	-1.41	2	2	0	29	246.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.52	-115.6	4	2	2	32	248.414	6	↓ MOL2 SDF SMILES Flexibase

52883567

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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)	3.33	7.92	-32.63	3	2	1	30	247.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.39	-1.03	2	2	0	29	246.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.22	-114.22	4	2	2	32	248.414	6	↓ MOL2 SDF SMILES Flexibase

52883578

Analogs

42616201
42616224
42616225

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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	5.57	-35.39	3	3	1	40	277.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.28	-1.69	2	3	0	38	276.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.32	-32.01	3	3	1	40	277.432	8	↓ MOL2 SDF SMILES Flexibase

52883579

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42616201

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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	6.49	-37.44	3	3	1	40	277.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	6.27	-1.67	2	3	0	38	276.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.65	-32.37	3	3	1	40	277.432	8	↓ MOL2 SDF SMILES Flexibase

52918311

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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)	2.78	7.74	-35.37	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase

52918312

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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)	2.78	7.85	-35.38	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase

52918373

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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)	3.33	8.86	-36.13	3	2	1	30	233.379	7	↓ MOL2 SDF SMILES Flexibase

52918418

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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)	2.45	7.45	-36.83	3	2	1	30	205.325	5	↓ MOL2 SDF SMILES Flexibase

52918624

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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)	3.12	8.05	-34.56	3	2	1	30	233.379	6	↓ MOL2 SDF SMILES Flexibase

52918643

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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)	2.77	7.12	-32.83	3	3	1	40	263.405	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.62	-3	2	3	0	38	262.397	8	↓ MOL2 SDF SMILES Flexibase

52918645

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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)	2.77	7.31	-32.25	3	3	1	40	263.405	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.45	-3	2	3	0	38	262.397	8	↓ MOL2 SDF SMILES Flexibase

36154540

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37854920
19884695

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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)	2.82	8.06	-41.31	2	1	1	17	190.31	5	↓ MOL2 SDF SMILES Flexibase

36154544

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19884695

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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	8.26	-40.3	2	1	1	17	190.31	5	↓ MOL2 SDF SMILES Flexibase

36154547

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41212179
19884695
20086190
20086188

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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)	2.87	8.27	-40.2	2	1	1	17	190.31	5	↓ MOL2 SDF SMILES Flexibase

36154550

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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)	2.54	7.62	-38.93	2	1	1	17	194.273	5	↓ MOL2 SDF SMILES Flexibase

36154553

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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)	2.56	7.66	-43.89	2	1	1	17	194.273	5	↓ MOL2 SDF SMILES Flexibase

36154556

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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)	2.59	7.66	-45.12	2	1	1	17	194.273	5	↓ MOL2 SDF SMILES Flexibase

36154558

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36154568
37927292

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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)	3.05	8	-38.26	2	1	1	17	210.728	5	↓ MOL2 SDF SMILES Flexibase

36154560

Analogs

32012635
32015135

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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)	3.08	8.1	-42.78	2	1	1	17	210.728	5	↓ MOL2 SDF SMILES Flexibase

36154563

Analogs

36154565

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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)	3.10	8.11	-43.95	2	1	1	17	210.728	5	↓ MOL2 SDF SMILES Flexibase

36154565

Analogs

36154563

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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)	3.71	8.56	-46.69	2	1	1	17	245.173	5	↓ MOL2 SDF SMILES Flexibase

36154568

Analogs

36154572
36154558

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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)	3.71	8.47	-41.75	2	1	1	17	245.173	5	↓ MOL2 SDF SMILES Flexibase

36154572

Analogs

36154568
21509045
21509047

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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	8.43	-35.51	2	1	1	17	245.173	5	↓ MOL2 SDF SMILES Flexibase

36154575

Analogs

36947940
36154463
36154482
36154438

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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	8.04	-35.93	2	1	1	17	228.718	5	↓ MOL2 SDF SMILES Flexibase

36154581

Analogs

32014007
32011773

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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	6.95	-37.83	2	2	1	26	206.309	6	↓ MOL2 SDF SMILES Flexibase

36154585

Analogs

37118249
32014008
32011774

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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)	2.45	6.89	-41.83	2	2	1	26	206.309	6	↓ MOL2 SDF SMILES Flexibase

36154587

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)	2.48	6.89	-43.2	2	2	1	26	206.309	6	↓ MOL2 SDF SMILES Flexibase

69237037

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)	1.84	5.33	-35.21	4	3	1	51	235.351	6	↓ MOL2 SDF SMILES Flexibase

69237038

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.84	5.1	-35.6	4	3	1	51	235.351	6	↓ MOL2 SDF SMILES Flexibase

69237039

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.48	5.22	-34.3	4	3	1	51	235.351	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18070
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 = 18070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18070&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": "18070"        

    });
</script>

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