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ZINC Item

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52813034

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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)	2.52	7.72	-25.34	3	3	1	43	260.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.08	-6.53	2	3	0	42	259.378	4	↓ MOL2 SDF SMILES Flexibase

69465980

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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)	3.64	8.83	-6.27	0	2	0	16	309.232	4	↓ MOL2 SDF SMILES Flexibase

48952316

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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)	2.44	8.19	-100.93	4	3	2	45	289.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	7.8	-23.18	3	3	1	43	288.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	7.76	-49.59	3	3	1	44	288.44	5	↓ MOL2 SDF SMILES Flexibase

48953367

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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)	2.33	4.74	-6.5	2	4	0	51	275.377	5	↓ MOL2 SDF SMILES Flexibase

48953369

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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)	2.70	5.68	-6.45	2	4	0	51	289.404	6	↓ MOL2 SDF SMILES Flexibase

48953371

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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)	3.07	6.4	-5.37	2	4	0	51	303.431	6	↓ MOL2 SDF SMILES Flexibase

48953377

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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)	3.21	6.48	-6.27	2	4	0	51	303.431	7	↓ MOL2 SDF SMILES Flexibase

48953471

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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)	1.83	6.65	-6.89	2	4	0	66	270.361	4	↓ MOL2 SDF SMILES Flexibase

48953522

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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)	0.89	3.49	-9.64	4	5	0	85	288.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	4.12	-32.65	5	5	1	86	289.384	5	↓ MOL2 SDF SMILES Flexibase

48963911

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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)	0.76	5.03	-8.35	3	5	0	75	288.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	5.69	-32.7	4	5	1	76	289.384	5	↓ MOL2 SDF SMILES Flexibase

48963914

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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	4.95	-8.51	3	5	0	75	288.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	5.66	-33.44	4	5	1	76	289.384	5	↓ MOL2 SDF SMILES Flexibase

48964056

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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	6.1	-38.12	4	4	1	68	273.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	6.97	-6.52	3	4	0	66	272.377	5	↓ MOL2 SDF SMILES Flexibase

48964058

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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)	0.88	6.18	-35.15	4	4	1	68	273.385	5	↓ MOL2 SDF SMILES Flexibase

48964061

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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	6.63	-93.91	5	4	2	69	274.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	6.79	-33.24	4	4	1	67	273.385	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	6.09	-39.02	4	4	1	68	273.385	5	↓ MOL2 SDF SMILES Flexibase

48964079

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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)	1.65	7.02	-35.22	4	4	1	68	301.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.81	-6.92	3	4	0	66	300.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.43	-88.57	5	4	2	69	302.447	5	↓ MOL2 SDF SMILES Flexibase

48966079

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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)	2.92	5.99	-7.8	1	3	0	36	294.807	5	↓ MOL2 SDF SMILES Flexibase

48966082

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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)	2.60	7.63	-24.36	2	3	1	38	289.424	5	↓ MOL2 SDF SMILES Flexibase

48966085

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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)	2.44	6.21	-6.67	1	3	0	36	294.807	5	↓ MOL2 SDF SMILES Flexibase

48966118

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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)	4.16	9.94	-5.49	0	2	0	16	313.253	5	↓ MOL2 SDF SMILES Flexibase

48966121

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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)	3.84	11.46	-25.18	1	2	1	17	307.87	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	10.97	-5.25	0	2	0	16	306.862	5	↓ MOL2 SDF SMILES Flexibase

48966124

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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)	3.68	10.16	-5.4	0	2	0	16	313.253	5	↓ MOL2 SDF SMILES Flexibase

48966433

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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)	3.02	9.92	-6.83	0	3	0	40	283.4	4	↓ MOL2 SDF SMILES Flexibase

48966595

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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	7.64	-10.83	2	3	0	42	289.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.12	-39.6	3	3	1	43	290.437	5	↓ MOL2 SDF SMILES Flexibase

48966598

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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)	2.30	7.53	-12.91	2	3	0	42	289.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	8.07	-44.6	3	3	1	43	290.437	5	↓ MOL2 SDF SMILES Flexibase

48966601

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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	7.56	-12.28	2	3	0	42	289.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.1	-43.19	3	3	1	43	290.437	5	↓ MOL2 SDF SMILES Flexibase

48966618

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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)	3.06	9.31	-34.71	3	3	1	43	318.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.71	-11.79	2	3	0	42	317.483	5	↓ MOL2 SDF SMILES Flexibase

48966843

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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)	2.36	9.44	-44.76	1	4	0	58	274.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	8.89	-49.52	0	4	-1	56	273.337	5	↓ MOL2 SDF SMILES Flexibase

48966846

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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)	2.68	9.46	-44.63	0	4	-1	56	307.782	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	9.91	-31.38	1	4	0	58	308.79	5	↓ MOL2 SDF SMILES Flexibase

48966854

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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)	3.15	9.29	-54.34	0	4	-1	56	307.782	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.78	-32.66	1	4	0	58	308.79	5	↓ MOL2 SDF SMILES Flexibase

48966859

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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)	3.38	9.29	-44.95	0	4	-1	56	307.782	5	↓ MOL2 SDF SMILES Flexibase

48966865

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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)	2.83	10.89	-41.91	1	4	0	58	302.399	5	↓ MOL2 SDF SMILES Flexibase

48968743

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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)	3.42	9.83	-6.43	0	5	0	62	309.778	5	↓ MOL2 SDF SMILES Flexibase

48969892

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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)	3.36	9.99	-4.88	0	5	0	62	354.229	5	↓ MOL2 SDF SMILES Flexibase

49390084

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42467695

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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)	2.62	9.04	-7.84	0	5	0	62	275.333	5	↓ MOL2 SDF SMILES Flexibase

42467261

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42470885

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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	6.35	-47.42	3	3	1	44	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.94	-5.87	2	3	0	42	259.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.87	-104.88	4	3	2	45	261.394	5	↓ MOL2 SDF SMILES Flexibase

42467263

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42470885
59374927
35719722
36795373

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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)	1.63	6.42	-50.5	3	3	1	44	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.96	-5.51	2	3	0	42	259.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	7.03	-102.39	4	3	2	45	261.394	5	↓ MOL2 SDF SMILES Flexibase

42467649

Analogs

42467695
42467708
42470882
42472133

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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)	1.93	6.91	-27.13	3	3	1	43	246.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.44	-6.59	2	3	0	42	245.351	4	↓ MOL2 SDF SMILES Flexibase

42467695

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49390084
42467649

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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)	2.15	6.75	-26.69	3	3	1	43	246.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.22	-6.06	2	3	0	42	245.351	4	↓ MOL2 SDF SMILES Flexibase

42467708

Analogs

42467649

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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)	2.88	7.03	-5.7	2	3	0	42	324.247	4	↓ MOL2 SDF SMILES Flexibase

42470001

Analogs

42470885
40877864

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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)	1.78	6.51	-28.1	2	3	1	38	261.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.87	-7.51	1	3	0	36	260.362	5	↓ MOL2 SDF SMILES Flexibase

42470007

Analogs

42470885
59374927
40877864

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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)	1.84	6.16	-28.69	2	3	1	38	261.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.64	-7.61	1	3	0	36	260.362	5	↓ MOL2 SDF SMILES Flexibase

42470010

Analogs

59374927
35206617
35126598

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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)	1.78	6.18	-29.4	2	3	1	38	261.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.65	-7.54	1	3	0	36	260.362	5	↓ MOL2 SDF SMILES Flexibase

42470108

Analogs

42470885
59374927

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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)	3.02	9.72	-5.93	0	2	0	16	278.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.34	-29.65	1	2	1	17	279.816	5	↓ MOL2 SDF SMILES Flexibase

42470114

Analogs

42470885

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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)	3.07	9.59	-6.05	0	2	0	16	278.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	10.12	-30.15	1	2	1	17	279.816	5	↓ MOL2 SDF SMILES Flexibase

42470116

Analogs

42470885
59374927
35206617
35719724

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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)	3.02	9.62	-5.84	0	2	0	16	278.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.15	-30.36	1	2	1	17	279.816	5	↓ MOL2 SDF SMILES Flexibase

42470882

Analogs

42470885
59374927
35206617
35719724
42467649

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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)	2.20	8.73	-6.29	0	3	0	40	255.346	4	↓ MOL2 SDF SMILES Flexibase

42470885

Analogs

42470888
42472133
43399409
42467261
42467263

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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)	2.25	8.72	-7.36	0	3	0	40	255.346	4	↓ MOL2 SDF SMILES Flexibase

42470888

Analogs

42470885

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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)	2.20	8.78	-7.17	0	3	0	40	255.346	4	↓ MOL2 SDF SMILES Flexibase

42472133

Analogs

59374927
40712105
42470885
42467649

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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	8.29	-7.54	0	2	0	16	248.326	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.84	-26.75	1	2	1	17	249.334	4	↓ MOL2 SDF SMILES Flexibase

42472527

Analogs

61364497
61364499
63151754

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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)	3.25	9.08	-5.07	0	2	0	16	309.232	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22588
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 = 22588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22588&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": "22588"        

    });
</script>

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