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ZINC Item

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751749

Analogs

4239323

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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)	3.61	7.36	-10.73	1	4	0	49	265.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.42	-43.68	2	4	1	50	266.324	1	↓ MOL2 SDF SMILES Flexibase

5561618

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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)	3.75	5.28	-10.82	1	5	0	64	296.326	4	↓ MOL2 SDF SMILES Flexibase

52943460

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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)	4.89	8.78	-10.22	0	3	0	35	284.746	2	↓ MOL2 SDF SMILES Flexibase

52944083

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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)	4.07	8.46	-13.11	1	4	0	47	279.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	8.8	-23.71	2	4	1	48	280.351	3	↓ MOL2 SDF SMILES Flexibase

52944086

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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)	3.45	7.14	-13.08	3	5	0	73	280.331	3	↓ MOL2 SDF SMILES Flexibase

22651988

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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)	6.27	12.19	-8.03	0	3	0	29	319.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.27	12.51	-24.87	1	3	1	30	320.46	6	↓ MOL2 SDF SMILES Flexibase

22662471

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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)	6.50	12.05	-6.22	0	3	0	29	339.87	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.50	12.37	-27.67	1	3	1	30	340.878	6	↓ MOL2 SDF SMILES Flexibase

22662669

Analogs

23309388
23313654

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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)	5.75	11	-8.09	0	4	0	38	335.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.75	11.32	-26.25	1	4	1	40	336.459	7	↓ MOL2 SDF SMILES Flexibase

22670429

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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)	6.08	11.86	-7.56	0	3	0	29	341.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.08	12.18	-30.43	1	3	1	30	342.413	6	↓ MOL2 SDF SMILES Flexibase

22673068

Analogs

23309388
23313654

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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)	6.13	11.36	-8.69	0	4	0	38	349.478	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.13	11.68	-25.83	1	4	1	40	350.486	8	↓ MOL2 SDF SMILES Flexibase

22673915

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23314430

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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)	5.95	11.4	-8.11	0	3	0	29	341.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.95	11.72	-29.61	1	3	1	30	342.413	6	↓ MOL2 SDF SMILES Flexibase

13127472

Analogs

13127572

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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)	3.85	8.13	-62.88	1	5	-1	70	308.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	7.22	-12.82	2	5	0	67	309.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.23	-135.62	4	5	2	73	311.385	3	↓ MOL2 SDF SMILES Flexibase

13127530

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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)	3.82	7.87	-62.1	1	5	-1	70	306.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	6.96	-12.6	2	5	0	67	307.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.69	-140.8	4	5	2	73	309.369	4	↓ MOL2 SDF SMILES Flexibase

13127572

Analogs

13127472

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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)	4.36	9.14	-62.05	1	5	-1	70	322.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	8.22	-12.09	2	5	0	67	323.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	8.82	-131.3	4	5	2	73	325.412	3	↓ MOL2 SDF SMILES Flexibase

13127683

Analogs

522209
533132
4265474

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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)	4.18	9	-11.85	1	5	0	58	323.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	9.91	-61.13	0	5	-1	61	322.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.11	-43.23	2	5	1	59	324.404	4	↓ MOL2 SDF SMILES Flexibase

13127704

Analogs

13127706

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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)	4.39	9.02	-62.71	1	5	-1	70	322.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.11	-12.58	2	5	0	67	323.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.05	-134.19	4	5	2	73	325.412	4	↓ MOL2 SDF SMILES Flexibase

13127706

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13127704

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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)	4.39	9.03	-62.75	1	5	-1	70	322.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.11	-12.55	2	5	0	67	323.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.65	-133.31	4	5	2	73	325.412	4	↓ MOL2 SDF SMILES Flexibase

52357043

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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)	2.42	3.8	-22.58	3	6	0	98	328.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	4.14	-36.97	4	6	1	99	329.405	5	↓ MOL2 SDF SMILES Flexibase

1791822

Analogs

4267158
5946892

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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)	5.80	-0.61	-7.91	1	3	0	37	332.234	4	↓ MOL2 SDF SMILES Flexibase

1791828

Analogs

5776980

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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)	4.56	-3.52	-9.2	2	4	0	58	348.233	5	↓ MOL2 SDF SMILES Flexibase

2091090

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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)	4.06	10.64	-52.69	2	8	1	79	455.579	12	↓ MOL2 SDF SMILES Flexibase

68955680

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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)	4.58	8.1	-18.76	0	4	0	60	423.357	5	↓ MOL2 SDF SMILES Flexibase

62665217

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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)	5.00	8.68	-8.2	0	2	0	26	272.71	1	↓ MOL2 SDF SMILES Flexibase

62667278

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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)	3.56	7.04	-11.44	3	4	0	64	268.295	2	↓ MOL2 SDF SMILES Flexibase

62772421

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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)	5.09	9.66	-11.88	0	2	0	26	290.7	1	↓ MOL2 SDF SMILES Flexibase

62772422

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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)	5.30	9.81	-7.8	0	2	0	26	268.747	1	↓ MOL2 SDF SMILES Flexibase

62772423

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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)	5.26	9.43	-8.12	0	2	0	26	268.747	1	↓ MOL2 SDF SMILES Flexibase

62772426

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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)	5.02	9.2	-6.44	0	2	0	26	272.71	1	↓ MOL2 SDF SMILES Flexibase

62772427

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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)	4.91	8.43	-7.97	0	3	0	35	284.746	2	↓ MOL2 SDF SMILES Flexibase

62772429

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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)	5.28	9.81	-7.99	0	2	0	26	268.747	1	↓ MOL2 SDF SMILES Flexibase

62772430

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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)	4.86	8.92	-10.07	0	3	0	35	284.746	2	↓ MOL2 SDF SMILES Flexibase

62772431

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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)	5.00	9.2	-8.04	0	2	0	26	272.71	1	↓ MOL2 SDF SMILES Flexibase

62772432

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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)	4.97	9.4	-10.36	0	2	0	26	272.71	1	↓ MOL2 SDF SMILES Flexibase

62772433

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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)	4.86	9.13	-7.95	0	2	0	26	254.72	1	↓ MOL2 SDF SMILES Flexibase

62772434

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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)	4.89	8.43	-9.68	0	3	0	35	284.746	2	↓ MOL2 SDF SMILES Flexibase

62772435

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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)	5.11	9.45	-7.97	0	2	0	26	290.7	1	↓ MOL2 SDF SMILES Flexibase

62772436

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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)	5.11	9.27	-5.88	0	2	0	26	290.7	1	↓ MOL2 SDF SMILES Flexibase

62772440

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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)	4.96	9.52	-8.38	0	3	0	29	297.789	2	↓ MOL2 SDF SMILES Flexibase

62772441

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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)	4.93	9.53	-8.65	0	3	0	29	297.789	2	↓ MOL2 SDF SMILES Flexibase

62772444

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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)	5.09	9.45	-11.34	0	2	0	26	290.7	1	↓ MOL2 SDF SMILES Flexibase

62772445

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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)	5.29	9.6	-10.04	0	3	0	35	298.773	2	↓ MOL2 SDF SMILES Flexibase

62772446

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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)	5.00	8.51	-9.44	0	3	0	35	302.736	2	↓ MOL2 SDF SMILES Flexibase

62772447

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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)	5.39	9.5	-7.97	0	2	0	26	286.737	1	↓ MOL2 SDF SMILES Flexibase

62772448

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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)	5.52	9.44	-8.08	0	3	0	35	319.191	2	↓ MOL2 SDF SMILES Flexibase

62772449

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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)	5.34	9.35	-9.14	0	2	0	26	311.118	1	↓ MOL2 SDF SMILES Flexibase

62772450

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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)	5.51	9.12	-5.72	0	2	0	26	289.165	1	↓ MOL2 SDF SMILES Flexibase

62772453

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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)	5.12	8.61	-7.73	0	3	0	35	305.164	2	↓ MOL2 SDF SMILES Flexibase

62772454

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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)	5.25	8.88	-5.4	0	2	0	26	293.128	1	↓ MOL2 SDF SMILES Flexibase

62772455

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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)	5.14	8.11	-7.31	0	3	0	35	305.164	2	↓ MOL2 SDF SMILES Flexibase

62772456

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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)	5.36	9.15	-5.22	0	2	0	26	311.118	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1150
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 = 1150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1150&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": "1150"        

    });
</script>

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