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ZINC Item

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33220481

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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)	3.81	6.34	-6.31	1	4	0	42	436.721	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.32	-42.4	2	4	1	43	437.729	5	↓ MOL2 SDF SMILES Flexibase

33220482

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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)	3.81	6.17	-6.52	1	4	0	42	436.721	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.25	-42.85	2	4	1	43	437.729	5	↓ MOL2 SDF SMILES Flexibase

52943369

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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	3.51	-50.93	3	5	1	64	265.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.14	-11.31	2	5	0	60	264.325	4	↓ MOL2 SDF SMILES Flexibase

52943370

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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	3.55	-50.75	3	5	1	64	265.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.19	-11.7	2	5	0	60	264.325	4	↓ MOL2 SDF SMILES Flexibase

22693351

Analogs

32248736
32248738
32267818
32268093
32268094

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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	6.6	-11.76	1	6	0	60	378.513	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.59	-49.54	2	6	1	61	379.521	10	↓ MOL2 SDF SMILES Flexibase

22693354

Analogs

32248736
32248738
32268093
32268094
34691305

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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	6.51	-11.65	1	6	0	60	378.513	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.58	-49.48	2	6	1	61	379.521	10	↓ MOL2 SDF SMILES Flexibase

22693363

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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	6.14	-8.66	1	6	0	60	398.931	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.24	-46.81	2	6	1	61	399.939	9	↓ MOL2 SDF SMILES Flexibase

22693366

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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	6.03	-8.48	1	6	0	60	398.931	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.18	-46.77	2	6	1	61	399.939	9	↓ MOL2 SDF SMILES Flexibase

22693416

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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	7.06	-8.51	1	6	0	60	412.958	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.15	-46.72	2	6	1	61	413.966	10	↓ MOL2 SDF SMILES Flexibase

22693419

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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	7.23	-8.25	1	6	0	60	412.958	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.23	-45.96	2	6	1	61	413.966	10	↓ MOL2 SDF SMILES Flexibase

22693455

Analogs

32248259
32248261
32268093
32268094
34691305

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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)	3.20	6.32	-11.87	1	6	0	60	378.513	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.39	-49.85	2	6	1	61	379.521	10	↓ MOL2 SDF SMILES Flexibase

22693458

Analogs

32248259
32248261
32268093
32268094
34691305

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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)	3.20	6.49	-11.8	1	6	0	60	378.513	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.47	-49.39	2	6	1	61	379.521	10	↓ MOL2 SDF SMILES Flexibase

22693477

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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	5.68	-7.66	1	4	0	42	304.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.75	-44.04	2	4	1	43	305.442	5	↓ MOL2 SDF SMILES Flexibase

22693480

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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	5.62	-7.81	1	4	0	42	304.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.69	-44.36	2	4	1	43	305.442	5	↓ MOL2 SDF SMILES Flexibase

22693529

Analogs

34686129
34686130

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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)	2.61	5.96	-11.55	1	8	0	97	351.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.94	-46.91	2	8	1	98	352.411	7	↓ MOL2 SDF SMILES Flexibase

22693531

Analogs

34686129
34686130

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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)	2.61	5.84	-11.47	1	8	0	97	351.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.92	-47.33	2	8	1	98	352.411	7	↓ MOL2 SDF SMILES Flexibase

22693634

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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)	1.32	1.54	-15.06	2	7	0	88	369.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	1.61	-44.01	1	7	-1	90	368.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.52	-52.75	3	7	1	89	370.495	7	↓ MOL2 SDF SMILES Flexibase

22693637

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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)	1.32	1.27	-15.53	2	7	0	88	369.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	1.34	-44.96	1	7	-1	90	368.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.34	-53.8	3	7	1	89	370.495	7	↓ MOL2 SDF SMILES Flexibase

22693657

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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)	1.18	0.84	-15.41	2	7	0	88	369.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.91	-53.5	3	7	1	89	370.495	7	↓ MOL2 SDF SMILES Flexibase

22693660

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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)	1.18	0.09	-15.43	2	7	0	88	369.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.47	-56.45	3	7	1	89	370.495	7	↓ MOL2 SDF SMILES Flexibase

22693681

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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	3.44	-11.28	2	8	0	108	337.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.45	-80.09	2	8	0	112	337.376	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.42	-55.5	3	8	1	109	338.384	6	↓ MOL2 SDF SMILES Flexibase

22693684

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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	3.37	-11.55	2	8	0	108	337.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.41	-80.49	2	8	0	112	337.376	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.38	-55.68	3	8	1	109	338.384	6	↓ MOL2 SDF SMILES Flexibase

22693736

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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)	2.46	2.82	-13.21	2	7	0	88	431.986	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.89	-49.26	3	7	1	89	432.994	8	↓ MOL2 SDF SMILES Flexibase

22693739

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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)	2.46	2.97	-13.3	2	7	0	88	431.986	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.96	-49.08	3	7	1	89	432.994	8	↓ MOL2 SDF SMILES Flexibase

22693766

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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)	2.21	5.84	-20.03	1	9	0	106	417.409	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.89	-60.21	2	9	1	107	418.417	9	↓ MOL2 SDF SMILES Flexibase

22693769

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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)	2.21	5.46	-17.02	1	9	0	106	417.409	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.53	-54.69	2	9	1	107	418.417	9	↓ MOL2 SDF SMILES Flexibase

22693860

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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	4.98	-12.51	1	5	0	51	388.43	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.37	-51.42	2	5	1	52	389.438	9	↓ MOL2 SDF SMILES Flexibase

22693863

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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)	3.00	5.74	-12.87	1	5	0	51	388.43	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.81	-49.21	2	5	1	52	389.438	9	↓ MOL2 SDF SMILES Flexibase

22694083

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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)	2.89	5.34	-11.13	1	4	0	42	328.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.33	-49.01	2	4	1	43	329.823	5	↓ MOL2 SDF SMILES Flexibase

22694086

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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)	2.89	5.18	-11.38	1	4	0	42	328.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.24	-49.51	2	4	1	43	329.823	5	↓ MOL2 SDF SMILES Flexibase

22694095

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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	5.48	-8.49	1	6	0	60	429.355	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.56	-46.21	2	6	1	61	430.363	8	↓ MOL2 SDF SMILES Flexibase

22694097

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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	5.61	-8.37	1	6	0	60	429.355	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.61	-46.05	2	6	1	61	430.363	8	↓ MOL2 SDF SMILES Flexibase

22694174

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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)	3.44	5.28	-9.48	1	6	0	60	415.328	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.26	-46	2	6	1	61	416.336	7	↓ MOL2 SDF SMILES Flexibase

22694177

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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)	3.44	5.31	-9.54	1	6	0	60	415.328	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.29	-46	2	6	1	61	416.336	7	↓ MOL2 SDF SMILES Flexibase

22694189

Analogs

32249152
32249154

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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	5.34	-9.63	1	4	0	42	373.266	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.42	-45.76	2	4	1	43	374.274	5	↓ MOL2 SDF SMILES Flexibase

22694192

Analogs

32249152
32249154

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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	5.42	-9.68	1	4	0	42	373.266	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.4	-45.95	2	4	1	43	374.274	5	↓ MOL2 SDF SMILES Flexibase

12854231

Analogs

12854237
32268319
32268320

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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)	1.41	2.61	-16.9	1	7	0	79	383.514	7	↓ MOL2 SDF SMILES Flexibase

12854237

Analogs

32268319
32268320
12854231

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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)	1.41	2.56	-17.04	1	7	0	79	383.514	7	↓ MOL2 SDF SMILES Flexibase

22764583

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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)	2.00	3.9	-16.77	3	7	0	83	390.528	8	↓ MOL2 SDF SMILES Flexibase

22764586

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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)	2.00	3.92	-16.68	3	7	0	83	390.528	8	↓ MOL2 SDF SMILES Flexibase

58306172

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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)	1.20	1.6	-14.75	1	6	0	60	330.331	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.03	-51.53	2	6	1	61	331.339	6	↓ MOL2 SDF SMILES Flexibase

58306177

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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)	1.20	1.65	-14.65	1	6	0	60	330.331	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.07	-51.31	2	6	1	61	331.339	6	↓ MOL2 SDF SMILES Flexibase

58314700

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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)	1.44	2.81	-14.16	1	6	0	60	308.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5.23	-48.33	2	6	1	61	309.386	7	↓ MOL2 SDF SMILES Flexibase

58314702

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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)	1.44	2.86	-13.98	1	6	0	60	308.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5.28	-48.03	2	6	1	61	309.386	7	↓ MOL2 SDF SMILES Flexibase

58314735

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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)	1.40	2.32	-10.82	1	5	0	51	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.74	-47.12	2	5	1	52	279.36	5	↓ MOL2 SDF SMILES Flexibase

58314738

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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)	1.40	2.37	-10.79	1	5	0	51	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.78	-46.82	2	5	1	52	279.36	5	↓ MOL2 SDF SMILES Flexibase

58328718

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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)	1.86	4.88	-8.96	1	4	0	42	308.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	7.3	-44.79	2	4	1	43	309.455	6	↓ MOL2 SDF SMILES Flexibase

58328721

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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)	1.86	4.93	-8.96	1	4	0	42	308.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	7.34	-44.78	2	4	1	43	309.455	6	↓ MOL2 SDF SMILES Flexibase

14236190

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14236193

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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	1.49	-14.72	2	7	0	88	395.525	9	↓ MOL2 SDF SMILES Flexibase

14236193

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14236190

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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	2.3	-14.64	2	7	0	88	395.525	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12823
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 = 12823 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12823&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": "12823"        

    });
</script>

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