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ZINC Item

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50245539

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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)	0.56	2.19	-45.18	3	2	1	31	201.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	4.23	-36.39	3	2	1	30	201.359	2	↓ MOL2 SDF SMILES Flexibase

50245540

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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)	0.56	2.21	-45.91	3	2	1	31	201.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	4.25	-35.82	3	2	1	30	201.359	2	↓ MOL2 SDF SMILES Flexibase

62029813

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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)	0.39	1.95	-39.99	3	3	1	40	233.401	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.1	-2.85	2	3	0	38	232.393	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.7	-118.97	4	3	2	41	234.409	6	↓ MOL2 SDF SMILES Flexibase

62029815

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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)	0.39	1.89	-39.91	3	3	1	40	233.401	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.48	-2.94	2	3	0	38	232.393	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.68	-120.68	4	3	2	41	234.409	6	↓ MOL2 SDF SMILES Flexibase

62029857

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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)	0.39	1.84	-45.28	3	3	1	40	233.401	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.05	-3.09	2	3	0	38	232.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	3.12	-33.82	3	3	1	40	233.401	6	↓ MOL2 SDF SMILES Flexibase

34560810

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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)	6.47	14.92	-42.6	1	3	1	17	437.673	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.47	12.49	-3.85	0	3	0	16	436.665	5	↓ MOL2 SDF SMILES Flexibase

35016651

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35016653
37119228
37119229

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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)	3.88	9.31	-43.79	2	1	1	17	268.421	4	↓ MOL2 SDF SMILES Flexibase

35016653

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37119228
37119229
35016651

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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)	3.88	9	-45.9	2	1	1	17	268.421	4	↓ MOL2 SDF SMILES Flexibase

35016856

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35016858

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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	7.33	-50.04	2	2	1	26	270.393	4	↓ MOL2 SDF SMILES Flexibase

35016858

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35016856

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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	7.32	-50	2	2	1	26	270.393	4	↓ MOL2 SDF SMILES Flexibase

35017414

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35017416

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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)	3.62	8.41	-36.51	2	1	1	17	256.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.68	-2.01	1	1	0	12	255.452	4	↓ MOL2 SDF SMILES Flexibase

35017416

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35017414

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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)	3.62	8.12	-37.98	2	1	1	17	256.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.11	-2.87	1	1	0	12	255.452	4	↓ MOL2 SDF SMILES Flexibase

35253059

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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)	3.00	8.49	-41.21	2	1	1	17	256.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.7	-3.39	1	1	0	12	255.452	3	↓ MOL2 SDF SMILES Flexibase

35253061

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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)	3.00	8.55	-41.42	2	1	1	17	256.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.4	-3.12	1	1	0	12	255.452	3	↓ MOL2 SDF SMILES Flexibase

35253139

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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)	4.01	10.18	-44.36	2	1	1	17	276.469	3	↓ MOL2 SDF SMILES Flexibase

35253727

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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)	3.67	7.62	-42.14	2	1	1	17	262.851	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.62	-2.39	1	1	0	12	261.843	3	↓ MOL2 SDF SMILES Flexibase

35253729

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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)	3.67	7.6	-42.15	2	1	1	17	262.851	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.57	-3.33	1	1	0	12	261.843	3	↓ MOL2 SDF SMILES Flexibase

35254216

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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)	3.05	7.79	-37.33	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase

35254218

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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)	3.05	7.75	-39.99	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase

62038426

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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)	1.34	6.42	-90.76	4	3	2	35	299.528	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.61	-33.01	3	3	1	34	298.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.17	-200.32	5	3	3	37	300.536	4	↓ MOL2 SDF SMILES Flexibase

62038427

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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)	1.34	6.31	-91.73	4	3	2	35	299.528	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.57	-33.08	3	3	1	34	298.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	7.73	-90.92	4	3	2	35	299.528	4	↓ MOL2 SDF SMILES Flexibase

35629950

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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	3.94	-38.83	3	3	0	68	189.28	3	↓ MOL2 SDF SMILES Flexibase

35629952

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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	3.95	-38.45	3	3	0	68	189.28	3	↓ MOL2 SDF SMILES Flexibase

35629954

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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)	3.73	7.19	-42.92	1	5	-1	78	288.389	6	↓ MOL2 SDF SMILES Flexibase

35629957

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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)	3.86	3.1	-6.04	2	4	0	59	275.414	6	↓ MOL2 SDF SMILES Flexibase

35629961

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Popular Name: QB-8259 QB-8259

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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)	0.34	3.04	-4.33	2	3	0	52	189.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.32	-50.3	3	3	1	54	190.288	3	↓ MOL2 SDF SMILES Flexibase

35629963

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Popular Name: QB-8259 QB-8259

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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)	0.34	2.98	-5.88	2	3	0	52	189.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.32	-47.95	3	3	1	54	190.288	3	↓ MOL2 SDF SMILES Flexibase

35629987

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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)	-0.16	-0.1	-41.79	4	2	1	48	162.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	-0.49	-4.4	3	2	0	46	161.27	2	↓ MOL2 SDF SMILES Flexibase

35630094

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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)	2.80	8.32	-45.74	2	1	1	17	222.377	4	↓ MOL2 SDF SMILES Flexibase

35633036

Analogs

35633038

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Popular Name: tert-butyl tert-butyl

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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)	5.22	7.18	-5.05	1	3	0	38	338.311	6	↓ MOL2 SDF SMILES Flexibase

35633038

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35633036

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Popular Name: tert-butyl tert-butyl

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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)	5.22	7.22	-5.06	1	3	0	38	338.311	6	↓ MOL2 SDF SMILES Flexibase

52926168

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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)	2.35	8.06	-58.1	2	4	1	62	253.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.86	-8.93	1	4	0	58	252.339	4	↓ MOL2 SDF SMILES Flexibase

11814288

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11814290

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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)	3.22	-0.36	-52.04	2	5	1	52	379.546	6	↓ MOL2 SDF SMILES Flexibase

11814290

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11814288

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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)	3.22	-0.39	-52.1	2	5	1	52	379.546	6	↓ MOL2 SDF SMILES Flexibase

11816364

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11816365

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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	-5.21	-53.61	2	4	1	51	369.576	6	↓ MOL2 SDF SMILES Flexibase

11816365

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11816364

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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	-5.21	-51.8	2	4	1	51	369.576	6	↓ MOL2 SDF SMILES Flexibase

11816380

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11816381

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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)	4.66	-0.35	-47	2	4	1	43	411.591	5	↓ MOL2 SDF SMILES Flexibase

11816381

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11816380

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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)	4.66	-0.41	-47.1	2	4	1	43	411.591	5	↓ MOL2 SDF SMILES Flexibase

11816602

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11816603

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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)	4.62	-0.73	-41.54	2	2	1	16	305.511	3	↓ MOL2 SDF SMILES Flexibase

11816603

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11816602

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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)	4.62	-0.75	-41.59	2	2	1	16	305.511	3	↓ MOL2 SDF SMILES Flexibase

11816946

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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)	4.54	1.29	-112.04	2	2	2	9	369.018	6	↓ MOL2 SDF SMILES Flexibase

11817012

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11817013

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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)	2.24	-3.1	-44.42	2	4	1	43	341.541	6	↓ MOL2 SDF SMILES Flexibase

11817013

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11817012

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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)	2.24	-3.08	-44.63	2	4	1	43	341.541	6	↓ MOL2 SDF SMILES Flexibase

11817168

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11817169

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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)	3.04	0.2	-41.75	1	3	1	25	359.559	3	↓ MOL2 SDF SMILES Flexibase

11817169

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11817168

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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)	3.04	0.2	-41.88	1	3	1	25	359.559	3	↓ MOL2 SDF SMILES Flexibase

19452352

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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)	4.75	11.52	-40.2	1	4	1	35	399.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	9.26	-6.65	0	4	0	33	398.498	4	↓ MOL2 SDF SMILES Flexibase

19452354

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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)	4.75	11.83	-35.97	1	4	1	35	399.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	9.59	-9.26	0	4	0	33	398.498	4	↓ MOL2 SDF SMILES Flexibase

11818156

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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)	4.73	-1.51	-52.41	3	4	1	49	420.602	4	↓ MOL2 SDF SMILES Flexibase

11818295

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11818296

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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	-0.04	-45.15	2	5	1	51	399.584	4	↓ MOL2 SDF SMILES Flexibase

11818296

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11818295

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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	-0.04	-46.55	2	5	1	51	399.584	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8655
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 = 8655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8655&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": "8655"        

    });
</script>

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