ZINC 12

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ZINC Item

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62320496

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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	4.19	-34.54	2	5	1	60	246.29	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.84	-12.05	1	5	0	58	245.282	3	↓ MOL2 SDF SMILES Flexibase

62320498

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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)	0.83	5.07	-34.56	2	5	1	60	260.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	4.57	-19.54	1	5	0	58	259.309	3	↓ MOL2 SDF SMILES Flexibase

62320561

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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	5.75	-35.83	2	5	1	60	325.186	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.66	-50.57	0	5	-1	61	323.17	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.68	-10.7	1	5	0	58	324.178	3	↓ MOL2 SDF SMILES Flexibase

54416403

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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)	0.52	7.78	-43.58	1	7	1	85	293.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	7.43	-14.15	0	7	0	84	292.27	4	↓ MOL2 SDF SMILES Flexibase

60481235

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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	4.2	-33.94	2	5	1	60	246.29	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.87	-10.87	1	5	0	58	245.282	3	↓ MOL2 SDF SMILES Flexibase

60481238

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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)	1.61	5.64	-34.16	2	5	1	60	280.735	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.55	-48.24	0	5	-1	61	278.719	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.56	-9.92	1	5	0	58	279.727	3	↓ MOL2 SDF SMILES Flexibase

60481242

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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)	1.15	5.69	-33.9	2	5	1	60	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.37	-64.46	0	5	-1	61	258.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.45	-17.93	1	5	0	58	259.309	3	↓ MOL2 SDF SMILES Flexibase

60481243

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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	4.99	-36.84	2	6	1	69	276.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.89	-58.46	0	6	-1	70	274.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	4.83	-14.16	1	6	0	68	275.308	4	↓ MOL2 SDF SMILES Flexibase

60481246

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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)	1.38	5.62	-31.55	2	5	1	60	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	6.33	-67.22	0	5	-1	61	258.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.43	-20.32	1	5	0	58	259.309	3	↓ MOL2 SDF SMILES Flexibase

60481250

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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)	0.99	4.44	-36.67	2	6	1	69	276.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.34	-54.4	0	6	-1	70	274.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	4.36	-12.83	1	6	0	68	275.308	4	↓ MOL2 SDF SMILES Flexibase

60481252

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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)	1.61	5.65	-35.78	2	5	1	60	280.735	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.56	-50.77	0	5	-1	61	278.719	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.58	-10.76	1	5	0	58	279.727	3	↓ MOL2 SDF SMILES Flexibase

60481255

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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	4.75	-35.85	2	5	1	60	280.735	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	5.19	-42.89	0	5	-1	61	278.719	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.41	-11.57	1	5	0	58	279.727	3	↓ MOL2 SDF SMILES Flexibase

60481258

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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)	0.99	4.41	-34.39	2	6	1	69	276.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.33	-53.03	0	6	-1	70	274.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	4.34	-11.35	1	6	0	68	275.308	4	↓ MOL2 SDF SMILES Flexibase

62819819

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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)	1.61	7.73	-31.33	2	5	1	51	287.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.23	-15.44	1	5	0	50	286.379	5	↓ MOL2 SDF SMILES Flexibase

62822801

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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	5.19	-33.71	3	5	1	65	263.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.91	-7.93	2	5	0	64	262.288	3	↓ MOL2 SDF SMILES Flexibase

63007383

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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)	0.13	5.1	-33.53	3	5	1	65	281.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	4.78	-8.85	2	5	0	64	280.278	3	↓ MOL2 SDF SMILES Flexibase

63007384

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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)	0.51	6.06	-33.42	2	5	1	51	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	5.56	-16.33	1	5	0	50	294.305	4	↓ MOL2 SDF SMILES Flexibase

63008136

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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	4.92	-34.63	4	6	1	77	296.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	4.6	-9.65	3	6	0	76	295.293	4	↓ MOL2 SDF SMILES Flexibase

63011142

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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)	0.81	7.22	-36.95	1	4	1	39	284.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	6.89	-8.99	0	4	0	38	283.253	3	↓ MOL2 SDF SMILES Flexibase

69351320

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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)	0.80	8.39	-38.92	1	7	1	85	289.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	8.07	-16.35	0	7	0	84	288.307	4	↓ MOL2 SDF SMILES Flexibase

55060894

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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)	2.02	10.02	-39.12	2	6	1	68	357.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	9.76	-10.21	1	6	0	67	356.47	7	↓ MOL2 SDF SMILES Flexibase

55073667

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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	8.61	-37.19	2	5	1	57	355.245	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.9	-9.17	1	5	0	56	354.237	7	↓ MOL2 SDF SMILES Flexibase

55108134

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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)	1.43	8.88	-41.32	2	6	1	68	329.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	8.03	-23.3	1	6	0	67	328.416	7	↓ MOL2 SDF SMILES Flexibase

55120467

Analogs

6689260
6696804

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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)	2.63	11.34	-82.34	3	5	2	53	344.503	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	8.52	-9.8	1	5	0	50	342.487	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	10.58	-46.21	2	5	1	51	343.495	10	↓ MOL2 SDF SMILES Flexibase

55414946

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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	10.88	-31.78	1	5	1	49	314.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	10.19	-12.2	0	5	0	47	313.401	7	↓ MOL2 SDF SMILES Flexibase

65523583

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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)	0.40	3	-43.65	3	7	1	94	335.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	2.53	-15.29	2	7	0	93	334.401	7	↓ MOL2 SDF SMILES Flexibase

65527929

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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)	0.78	5.34	-19.86	2	5	0	69	297.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	6.16	-37.92	3	5	1	70	298.366	3	↓ MOL2 SDF SMILES Flexibase

55575672

Analogs

6676639

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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	9.52	-33.66	1	5	1	49	314.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	9.17	-11.81	0	5	0	47	313.401	7	↓ MOL2 SDF SMILES Flexibase

67513938

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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)	0.33	6.95	-39.75	2	6	1	68	315.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	6.58	-18.19	1	6	0	67	314.389	5	↓ MOL2 SDF SMILES Flexibase

41528756

Analogs

71274962

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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)	1.14	6.1	-35.68	2	4	1	48	230.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	5.64	-10.87	1	4	0	47	229.283	3	↓ MOL2 SDF SMILES Flexibase

41533241

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36804623
6663862

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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)	0.86	5.49	-37.44	2	4	1	48	234.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.03	-10.23	1	4	0	47	233.246	3	↓ MOL2 SDF SMILES Flexibase

41533444

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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)	1.73	6.5	-36.3	2	4	1	48	342.16	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.04	-10.83	1	4	0	47	341.152	3	↓ MOL2 SDF SMILES Flexibase

41537140

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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)	1.50	6.05	-36.92	2	4	1	48	295.16	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.59	-9.8	1	4	0	47	294.152	3	↓ MOL2 SDF SMILES Flexibase

41538590

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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)	0.69	5.43	-35.74	2	4	1	48	216.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.96	-10.99	1	4	0	47	215.256	3	↓ MOL2 SDF SMILES Flexibase

41564348

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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	4.58	-42.36	2	7	1	76	306.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	4.11	-13.32	1	7	0	75	305.334	6	↓ MOL2 SDF SMILES Flexibase

41566912

Analogs

36804674

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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)	0.81	5.5	-39.59	2	4	1	48	234.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	5.04	-14.37	1	4	0	47	233.246	3	↓ MOL2 SDF SMILES Flexibase

41567305

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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	6.05	-37.07	2	4	1	48	295.16	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.59	-11.77	1	4	0	47	294.152	3	↓ MOL2 SDF SMILES Flexibase

49376187

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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)	1.68	7.71	-34.03	1	5	1	49	294.762	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	7.6	-11.46	0	5	0	47	293.754	4	↓ MOL2 SDF SMILES Flexibase

67541779

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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)	0.64	4.68	-14.13	1	5	0	58	281.262	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	5.57	-40.61	2	5	1	59	282.27	4	↓ MOL2 SDF SMILES Flexibase

67561218

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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)	1.70	7.34	-16.85	1	4	0	49	257.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	8.16	-33.22	2	4	1	50	258.345	5	↓ MOL2 SDF SMILES Flexibase

37822963

Analogs

37977558
43589493
48380636

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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	5.19	-32.62	3	5	1	65	263.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.92	-7.95	2	5	0	64	262.288	3	↓ MOL2 SDF SMILES Flexibase

37822969

Analogs

49087000
32748128

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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)	-0.35	5.08	-87.05	4	5	2	67	260.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	4.33	-10.27	2	5	0	64	258.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	4.74	-56.06	3	5	1	66	259.333	4	↓ MOL2 SDF SMILES Flexibase

37822971

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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)	-0.48	4.91	-32.32	3	5	1	65	245.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	4.56	-10.49	2	5	0	64	244.298	3	↓ MOL2 SDF SMILES Flexibase

37822972

Analogs

49087000
61512291
32748128

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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)	-0.46	4.91	-32.11	3	5	1	65	245.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	4.59	-10.66	2	5	0	64	244.298	3	↓ MOL2 SDF SMILES Flexibase

37822987

Analogs

49087000
55225010
61512291
32748128

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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	5.81	-31.9	3	5	1	65	259.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	5.32	-18.45	2	5	0	64	258.325	3	↓ MOL2 SDF SMILES Flexibase

37822995

Analogs

48375632
48375636
48375668
32748126
18232406

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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)	0.55	5.5	-33.24	3	5	1	65	279.751	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	5.17	-9.29	2	5	0	64	278.743	3	↓ MOL2 SDF SMILES Flexibase

37823008

Analogs

32748129

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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	5.82	-31.67	3	5	1	65	259.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	5.32	-18.99	2	5	0	64	258.325	3	↓ MOL2 SDF SMILES Flexibase

37833830

Analogs

48375643
49087000
61512291
32748128
32748130

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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)	1.04	8.33	-33.78	1	4	1	39	278.763	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	7.98	-10.5	0	4	0	38	277.755	4	↓ MOL2 SDF SMILES Flexibase

37835498

Analogs

6676271
6676270
6676173

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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	8.54	-55.93	1	6	0	80	273.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	8.06	-59.3	0	6	-1	78	272.284	4	↓ MOL2 SDF SMILES Flexibase

37839852

Analogs

48387555
49087000
55326322
61512291
32748128

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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)	-0.10	5.12	-31.57	3	5	1	65	245.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	4.85	-8.14	2	5	0	64	244.298	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38474
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 = 38474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38474&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": "38474"        

    });
</script>

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