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ZINC Item

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62035896

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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)	1.27	6.59	-41.6	2	4	1	42	250.366	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	5.3	-5.91	1	4	0	37	249.358	8	↓ MOL2 SDF SMILES Flexibase

51480361

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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)	1.71	7.7	-38.78	2	4	1	42	264.393	8	↓ MOL2 SDF SMILES Flexibase

51480363

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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)	1.71	7.59	-38.9	2	4	1	42	264.393	8	↓ MOL2 SDF SMILES Flexibase

51481793

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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)	2.12	7.97	-39.93	2	4	1	42	278.42	9	↓ MOL2 SDF SMILES Flexibase

54714320

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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)	1.49	7.01	-8.87	0	3	0	33	252.745	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	7.47	-41.01	1	3	1	34	253.753	5	↓ MOL2 SDF SMILES Flexibase

54714321

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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)	1.49	6.74	-8.15	0	3	0	33	252.745	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	7.2	-34.85	1	3	1	34	253.753	5	↓ MOL2 SDF SMILES Flexibase

61294491

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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)	0.22	6.03	-43.98	2	4	1	50	248.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	6.48	-86.7	3	4	2	51	249.358	7	↓ MOL2 SDF SMILES Flexibase

61294495

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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)	1.11	5.89	-39.05	2	4	1	50	262.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	5.66	-6.41	1	4	0	45	261.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.35	-87.9	3	4	2	51	263.385	6	↓ MOL2 SDF SMILES Flexibase

61317027

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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)	0.73	5.06	-41.01	2	4	1	50	248.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.32	-6.89	1	4	0	45	247.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	5.52	-89.52	3	4	2	51	249.358	5	↓ MOL2 SDF SMILES Flexibase

61490265

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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)	1.74	7.32	-9.44	0	3	0	33	297.196	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	7.78	-43.55	1	3	1	34	298.204	5	↓ MOL2 SDF SMILES Flexibase

61490266

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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)	1.74	7.26	-10.08	0	3	0	33	297.196	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	7.72	-39.87	1	3	1	34	298.204	5	↓ MOL2 SDF SMILES Flexibase

69052307

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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)	0.49	5.16	-13.15	0	4	0	64	226.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	7.5	-62.4	1	4	1	65	227.291	5	↓ MOL2 SDF SMILES Flexibase

66322945

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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)	1.72	4.71	-44.37	2	2	1	29	228.113	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.41	-4.56	1	2	0	25	227.105	3	↓ MOL2 SDF SMILES Flexibase

70087504

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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)	0.90	5.07	-44.6	3	4	1	61	262.377	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.53	-85.47	4	4	2	62	263.385	6	↓ MOL2 SDF SMILES Flexibase

41073317

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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)	-0.63	6.43	-58.02	0	6	-1	83	263.273	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.63	6.89	-71.58	1	6	0	84	264.281	7	↓ MOL2 SDF SMILES Flexibase

70202442

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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)	-0.01	4.63	-49.05	3	4	1	61	248.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	5.09	-85.84	4	4	2	62	249.358	7	↓ MOL2 SDF SMILES Flexibase

70316464

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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)	-0.11	4.83	-51.12	3	4	1	61	248.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	5.29	-94.32	4	4	2	62	249.358	6	↓ MOL2 SDF SMILES Flexibase

70316465

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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)	-0.11	4.82	-51.24	3	4	1	61	248.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	5.28	-90.04	4	4	2	62	249.358	6	↓ MOL2 SDF SMILES Flexibase

37183483

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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)	0.45	5.09	-33.04	2	4	0	70	206.245	4	↓ MOL2 SDF SMILES Flexibase

37183484

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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)	0.45	5.13	-34.05	2	4	0	70	206.245	4	↓ MOL2 SDF SMILES Flexibase

49377181

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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)	-0.47	1.09	-12.52	3	6	0	88	262.313	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	1.54	-40.03	4	6	1	90	263.321	5	↓ MOL2 SDF SMILES Flexibase

49377183

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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)	-0.47	1.48	-12.51	3	6	0	88	262.313	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	1.94	-41.17	4	6	1	90	263.321	5	↓ MOL2 SDF SMILES Flexibase

37828195

Analogs

36776267

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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)	0.94	7.96	-49.82	0	5	-1	73	275.328	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	8.42	-67.24	1	5	0	75	276.336	8	↓ MOL2 SDF SMILES Flexibase

37828200

Analogs

36776281

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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)	0.43	7.18	-55.07	0	5	-1	73	261.301	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	7.64	-69.47	1	5	0	75	262.309	7	↓ MOL2 SDF SMILES Flexibase

37829493

Analogs

50821836

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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	6.33	-7.71	0	3	0	33	238.718	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	6.79	-35.43	1	3	1	34	239.726	5	↓ MOL2 SDF SMILES Flexibase

37829494

Analogs

50821836
55269737
55269740
36776571
36776573

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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)	1.11	6.51	-10.12	0	3	0	33	238.718	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.97	-43.95	1	3	1	34	239.726	4	↓ MOL2 SDF SMILES Flexibase

37829495

Analogs

50821836
55269737
55269740
36776571
36776573

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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)	1.11	6.46	-10.79	0	3	0	33	238.718	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	6.92	-40.19	1	3	1	34	239.726	4	↓ MOL2 SDF SMILES Flexibase

37829496

Analogs

36776568
36776566
21519245
21519246

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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)	1.99	7.44	-8.79	0	3	0	33	311.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	7.91	-44.44	1	3	1	34	312.231	5	↓ MOL2 SDF SMILES Flexibase

37829497

Analogs

36776568
36776566
21519245
21519246

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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)	1.99	7.68	-9.72	0	3	0	33	311.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	8.13	-40	1	3	1	34	312.231	5	↓ MOL2 SDF SMILES Flexibase

37829502

Analogs

46043840
36776565

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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)	1.79	7.88	-8.82	0	3	0	33	266.772	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	8.33	-35.94	1	3	1	34	267.78	7	↓ MOL2 SDF SMILES Flexibase

37829505

Analogs

37833785
50821836
36335009

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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)	0.78	5.65	-8.99	0	3	0	33	202.257	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	6.11	-35.41	1	3	1	34	203.265	4	↓ MOL2 SDF SMILES Flexibase

37835857

Analogs

36133706
36133707
36776355
36133242

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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)	-0.02	4.66	-52.48	0	6	-1	90	297.356	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.02	5.11	-74.74	1	6	0	92	298.364	8	↓ MOL2 SDF SMILES Flexibase

37839213

Analogs

46043840
50821836
55253090
55269737
55269740

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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)	-0.04	7.32	-17.21	0	4	0	50	232.283	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.19	-53.16	0	4	-1	56	231.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	7.78	-42.48	1	4	1	52	233.291	5	↓ MOL2 SDF SMILES Flexibase

37842518

Analogs

36881723
32119598
32119599
36881262
36881261

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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)	1.07	4.57	-10.78	0	4	0	50	288.8	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	5.03	-49.65	1	4	1	52	289.808	7	↓ MOL2 SDF SMILES Flexibase

38124130

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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)	0.57	2.04	-35.93	3	3	1	50	193.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	1.01	-5.12	2	3	0	45	192.262	4	↓ MOL2 SDF SMILES Flexibase

38124131

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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)	0.57	2.02	-36.21	3	3	1	50	193.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	0.94	-5.88	2	3	0	45	192.262	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16483
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 = 16483 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16483&filter.purchasability=annotated

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<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": "16483"        

    });
</script>

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