ZINC 12

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ZINC Item

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48949431

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)	1.07	6.2	-38.68	2	5	1	47	267.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.81	-4.97	1	5	0	42	266.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	6.33	-91.75	3	5	2	48	268.405	6	↓ MOL2 SDF SMILES Flexibase

48949433

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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	6.61	-39.53	2	5	1	47	267.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	5.22	-5.91	1	5	0	42	266.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	6.75	-89.84	3	5	2	48	268.405	6	↓ MOL2 SDF SMILES Flexibase

48949435

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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)	1.57	6.95	-39.29	2	5	1	47	281.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	5.57	-4.82	1	5	0	42	280.416	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.08	-93.63	3	5	2	48	282.432	7	↓ MOL2 SDF SMILES Flexibase

48949437

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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)	1.57	7.37	-40.19	2	5	1	47	281.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	5.99	-5.76	1	5	0	42	280.416	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.5	-91.65	3	5	2	48	282.432	7	↓ MOL2 SDF SMILES Flexibase

48949439

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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)	1.37	6.87	-38.35	2	5	1	47	281.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.65	-4.54	1	5	0	42	280.416	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	7.01	-92.79	3	5	2	48	282.432	6	↓ MOL2 SDF SMILES Flexibase

48949441

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)	1.37	7.08	-37.84	2	5	1	47	281.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.84	-5.88	1	5	0	42	280.416	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	7.21	-89.37	3	5	2	48	282.432	6	↓ MOL2 SDF SMILES Flexibase

48949723

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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)	0.93	6.02	-63.54	1	6	0	72	279.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	5.91	-59.83	0	6	-1	70	278.332	5	↓ MOL2 SDF SMILES Flexibase

48949724

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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)	0.93	6.18	-63.04	1	6	0	72	279.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	6.06	-61.28	0	6	-1	70	278.332	5	↓ MOL2 SDF SMILES Flexibase

48964534

Analogs

42464525
42464527
42464699
42464701
42468963

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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)	1.09	7.75	-56.96	0	6	-1	70	266.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.91	-41.95	1	6	0	72	267.329	5	↓ MOL2 SDF SMILES Flexibase

48964537

Analogs

42464525
42464527
42464699
42464701
42468963

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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)	1.09	7.26	-49.47	0	6	-1	70	266.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.38	-36.37	1	6	0	72	267.329	5	↓ MOL2 SDF SMILES Flexibase

48965837

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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	6.42	-37.75	2	5	1	47	267.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.96	-6.48	1	5	0	42	266.389	6	↓ MOL2 SDF SMILES Flexibase

48965840

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)	1.07	6.26	-35.9	2	5	1	47	267.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.79	-5.17	1	5	0	42	266.389	6	↓ MOL2 SDF SMILES Flexibase

48965843

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)	1.45	7.33	-38.18	2	5	1	47	281.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	6.41	-4.53	1	5	0	42	280.416	7	↓ MOL2 SDF SMILES Flexibase

48965846

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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)	1.45	7.58	-38.22	2	5	1	47	281.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	6.96	-5.31	1	5	0	42	280.416	7	↓ MOL2 SDF SMILES Flexibase

48965849

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)	1.95	8.08	-38.8	2	5	1	47	295.451	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	7.18	-4.41	1	5	0	42	294.443	8	↓ MOL2 SDF SMILES Flexibase

48965852

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)	1.95	8.33	-38.85	2	5	1	47	295.451	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	7.73	-5.21	1	5	0	42	294.443	8	↓ MOL2 SDF SMILES Flexibase

48965855

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)	1.74	7.81	-34.77	2	5	1	47	295.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.6	-6.11	1	5	0	42	294.443	7	↓ MOL2 SDF SMILES Flexibase

48965858

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)	1.74	7.65	-32.9	2	5	1	47	295.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.48	-4.44	1	5	0	42	294.443	7	↓ MOL2 SDF SMILES Flexibase

48965957

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)	1.31	7.09	-60.38	1	6	0	72	293.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.97	-59.71	0	6	-1	70	292.359	6	↓ MOL2 SDF SMILES Flexibase

48965960

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)	1.31	6.87	-63.06	1	6	0	72	293.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.73	-59.88	0	6	-1	70	292.359	6	↓ MOL2 SDF SMILES Flexibase

42463713

Analogs

36769212
36769213
36749093
36749094

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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)	0.62	3.64	-24.3	3	5	1	58	225.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.53	-5.48	2	5	0	56	224.308	3	↓ MOL2 SDF SMILES Flexibase

42463714

Analogs

36769212
36769213
36749093
36749094

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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)	0.62	3.97	-23.02	3	5	1	58	225.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.81	-6.65	2	5	0	56	224.308	3	↓ MOL2 SDF SMILES Flexibase

42464466

Analogs

36770183
36770182
34956995
26514937

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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)	0.93	5.42	-8.23	0	5	0	47	237.303	4	↓ MOL2 SDF SMILES Flexibase

42464468

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)	0.93	5.62	-10.54	0	5	0	47	237.303	4	↓ MOL2 SDF SMILES Flexibase

42464525

Analogs

48948469
48948471
48964534
48964537
36770230

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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)	0.71	6.66	-38.18	1	6	0	72	253.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	6.55	-50.58	0	6	-1	70	252.294	4	↓ MOL2 SDF SMILES Flexibase

42464527

Analogs

48948469
48948471
48964534
48964537
36770230

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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)	0.71	6.85	-37.32	1	6	0	72	253.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	6.74	-53.25	0	6	-1	70	252.294	4	↓ MOL2 SDF SMILES Flexibase

42464699

Analogs

48964534
48964537
36770328
36770327
20467997

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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	3.03	-25.05	2	5	1	52	240.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	2.9	-7.33	1	5	0	51	239.319	4	↓ MOL2 SDF SMILES Flexibase

42464701

Analogs

48964534
48964537
36770328
36770327
20467997

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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	3.22	-24.04	2	5	1	52	240.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.09	-9.34	1	5	0	51	239.319	4	↓ MOL2 SDF SMILES Flexibase

42464771

Analogs

36770361
36770362

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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	6.98	-25.88	1	4	1	32	258.773	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.84	-5.08	0	4	0	30	257.765	4	↓ MOL2 SDF SMILES Flexibase

42464773

Analogs

36770361
36770362

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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	7.17	-24.67	1	4	1	32	258.773	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	7.04	-6.77	0	4	0	30	257.765	4	↓ MOL2 SDF SMILES Flexibase

42465043

Analogs

61920051
61920052
36770490
36770489
36770430

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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)	0.32	3.61	-46.75	3	5	1	58	239.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	3.23	-5.5	2	5	0	56	238.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	3.75	-99.62	4	5	2	59	240.351	4	↓ MOL2 SDF SMILES Flexibase

42465045

Analogs

61920051
61920052
36770490
36770489
36770430

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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)	0.32	3.83	-46.04	3	5	1	58	239.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	3.44	-6.96	2	5	0	56	238.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	3.96	-96.26	4	5	2	59	240.351	4	↓ MOL2 SDF SMILES Flexibase

42465078

Analogs

36770429
36770430
36770428
36770427
36770426

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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)	0.70	5.49	-41.24	2	5	1	47	253.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.03	-4.92	1	5	0	42	252.362	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	5.62	-93.9	3	5	2	48	254.378	5	↓ MOL2 SDF SMILES Flexibase

42465080

Analogs

36770429
36770430
36770428
36770427
36770426

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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)	0.70	5.7	-40.64	2	5	1	47	253.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.22	-6.3	1	5	0	42	252.362	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	5.83	-90.56	3	5	2	48	254.378	5	↓ MOL2 SDF SMILES Flexibase

42467868

Analogs

36769212
36769213
36749093
36749094

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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)	1.00	4.58	-6.14	2	5	0	56	238.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.65	-22.55	3	5	1	58	239.343	4	↓ MOL2 SDF SMILES Flexibase

42467870

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)	1.00	4.27	-5.17	2	5	0	56	238.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.4	-24.06	3	5	1	58	239.343	4	↓ MOL2 SDF SMILES Flexibase

42468963

Analogs

48964534
48964537
36770183
36770182
34956994

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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	6.31	-10.25	0	5	0	47	251.33	5	↓ MOL2 SDF SMILES Flexibase

42468966

Analogs

48964534
48964537
36770183
36770182
34956994

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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	6.2	-8.13	0	5	0	47	251.33	5	↓ MOL2 SDF SMILES Flexibase

42469405

Analogs

48964534
48964537
36770327
36770328

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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)	0.85	3.84	-8.89	1	5	0	51	253.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	3.97	-24.11	2	5	1	52	254.354	5	↓ MOL2 SDF SMILES Flexibase

42469407

Analogs

48964534
48964537
36770327
36770328

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)	0.85	3.64	-7.75	1	5	0	51	253.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	3.77	-25.91	2	5	1	52	254.354	5	↓ MOL2 SDF SMILES Flexibase

42469449

Analogs

36770361
36770362

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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)	2.09	7.76	-6.35	0	4	0	30	271.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.89	-24.76	1	4	1	32	272.8	5	↓ MOL2 SDF SMILES Flexibase

42469452

Analogs

36770361
36770362

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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)	2.09	7.59	-5.61	0	4	0	30	271.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.72	-26.98	1	4	1	32	272.8	5	↓ MOL2 SDF SMILES Flexibase

42469701

Analogs

61920051
61920052
36770490
36770489
36770429

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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)	0.70	4.54	-42.8	3	5	1	58	253.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.14	-6.91	2	5	0	56	252.362	5	↓ MOL2 SDF SMILES Flexibase

42469704

Analogs

61920051
61920052
36770490
36770489
36770429

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)	0.70	4.38	-40.96	3	5	1	58	253.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.98	-5.32	2	5	0	56	252.362	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541690
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 = 541690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541690&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": "541690"        

    });
</script>

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