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52859438

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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)	2.11	6.01	-48.45	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	5.68	-7.23	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

52859439

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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)	2.11	6.01	-48.42	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	5.69	-6.09	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

52859440

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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	7.76	-42.52	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	6.34	-6	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

52859441

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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	7.76	-42.46	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	6.33	-7.58	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

52859442

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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)	4.74	8.61	-40.99	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	7.27	-5.85	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

52859443

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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)	4.74	8.61	-41.02	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	7.26	-7.49	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

52859444

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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)	5.24	9.37	-41.58	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	8.04	-5.75	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

52859445

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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)	5.24	9.37	-41.61	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	8.02	-7.35	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

52859446

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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)	2.99	6.89	-48.88	3	2	1	41	311.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.56	-6.91	2	2	0	39	310.825	1	↓ MOL2 SDF SMILES Flexibase

52859447

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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)	2.99	6.89	-48.88	3	2	1	41	311.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.56	-5.72	2	2	0	39	310.825	1	↓ MOL2 SDF SMILES Flexibase

52859448

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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	8.64	-42.86	2	2	1	29	325.86	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	7.21	-7.23	1	2	0	25	324.852	2	↓ MOL2 SDF SMILES Flexibase

52859449

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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	8.64	-42.88	2	2	1	29	325.86	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	7.21	-5.62	1	2	0	25	324.852	2	↓ MOL2 SDF SMILES Flexibase

52859460

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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	5.43	-7.51	1	2	0	33	283.755	1	↓ MOL2 SDF SMILES Flexibase

52859461

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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	5.43	-7.52	1	2	0	33	283.755	1	↓ MOL2 SDF SMILES Flexibase

52859462

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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)	4.69	6.11	-6.23	1	2	0	33	311.809	1	↓ MOL2 SDF SMILES Flexibase

52859463

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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)	4.69	6.11	-6.22	1	2	0	33	311.809	1	↓ MOL2 SDF SMILES Flexibase

52903484

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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)	2.08	5.79	-47.62	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.47	-9.84	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

52903485

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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)	2.08	5.79	-47.58	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.47	-8.52	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

52903490

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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)	4.34	7.87	-40.37	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	6.45	-7.38	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

52903492

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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)	4.34	7.87	-40.38	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	6.43	-9.11	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

52903494

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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)	4.71	8.71	-38.94	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	7.38	-7.25	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

52903495

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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)	4.71	8.71	-38.94	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	7.36	-8.98	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

52903500

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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)	5.21	9.47	-39.45	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	8.14	-7.1	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

52903502

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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)	5.21	9.47	-39.42	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	8.12	-8.89	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

52903505

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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)	2.97	6.99	-46.35	3	2	1	41	311.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.65	-8.22	2	2	0	39	310.825	1	↓ MOL2 SDF SMILES Flexibase

52903506

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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)	2.97	6.99	-46.36	3	2	1	41	311.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.66	-6.9	2	2	0	39	310.825	1	↓ MOL2 SDF SMILES Flexibase

52903508

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	8.74	-40.57	2	2	1	29	325.86	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	7.31	-8.74	1	2	0	25	324.852	2	↓ MOL2 SDF SMILES Flexibase

52903510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	8.74	-40.61	2	2	1	29	325.86	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	7.32	-6.97	1	2	0	25	324.852	2	↓ MOL2 SDF SMILES Flexibase

52903537

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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)	3.78	5.21	-10	1	2	0	33	283.755	1	↓ MOL2 SDF SMILES Flexibase

52903539

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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)	3.78	5.21	-10.01	1	2	0	33	283.755	1	↓ MOL2 SDF SMILES Flexibase

52903541

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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)	4.67	6.11	-9.47	1	2	0	33	311.809	1	↓ MOL2 SDF SMILES Flexibase

52903543

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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)	4.67	6.11	-9.48	1	2	0	33	311.809	1	↓ MOL2 SDF SMILES Flexibase

52919543

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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)	2.27	6.32	-46.56	3	3	1	50	289.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.99	-6.22	2	3	0	48	288.416	4	↓ MOL2 SDF SMILES Flexibase

52919544

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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)	2.27	6.32	-46.55	3	3	1	50	289.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6	-5.01	2	3	0	48	288.416	4	↓ MOL2 SDF SMILES Flexibase

52919546

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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)	4.52	8.07	-40.78	2	3	1	39	303.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	6.63	-6.57	1	3	0	34	302.443	5	↓ MOL2 SDF SMILES Flexibase

52919547

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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)	4.52	8.07	-40.79	2	3	1	39	303.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	6.65	-5	1	3	0	34	302.443	5	↓ MOL2 SDF SMILES Flexibase

52921122

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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	6.31	-49.06	3	3	1	50	289.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.99	-8.11	2	3	0	48	288.416	4	↓ MOL2 SDF SMILES Flexibase

52921123

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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	6.31	-49.07	3	3	1	50	289.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.99	-6.89	2	3	0	48	288.416	4	↓ MOL2 SDF SMILES Flexibase

52921125

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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)	4.50	8.06	-43.12	2	3	1	39	303.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	6.62	-8.41	1	3	0	34	302.443	5	↓ MOL2 SDF SMILES Flexibase

52921127

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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)	4.50	8.07	-43.12	2	3	1	39	303.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	6.64	-6.83	1	3	0	34	302.443	5	↓ MOL2 SDF SMILES Flexibase

53298356

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1170	0.44	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1450	0.43	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	200	0.49	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	830	0.45	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	850	0.45	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	1500	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	1500	0.43	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1170	0.44	Functional ≤ 10μM
Z80240	Z80240	MDA-MB-361	830	0.45	Functional ≤ 10μM

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)	3.14	5.15	-7.47	1	3	0	36	274.389	2	↓ MOL2 SDF SMILES Flexibase

22996849

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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)	4.09	10.29	-7.8	0	3	0	39	321.829	4	↓ MOL2 SDF SMILES Flexibase

22996853

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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)	4.09	10.29	-7.83	0	3	0	39	321.829	4	↓ MOL2 SDF SMILES Flexibase

62606467

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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)	2.08	5.77	-45.29	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.44	-7.62	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

62606468

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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)	2.08	5.78	-45.25	3	2	1	41	283.779	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.45	-6.43	2	2	0	39	282.771	1	↓ MOL2 SDF SMILES Flexibase

62606472

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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)	4.34	7.75	-46.53	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	6.33	-8.5	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

62606474

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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)	4.34	7.75	-46.56	2	2	1	29	297.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	6.32	-10.02	1	2	0	25	296.798	2	↓ MOL2 SDF SMILES Flexibase

62606477

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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)	4.71	8.6	-45	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	7.26	-8.32	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

62606479

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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)	4.71	8.6	-44.97	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	7.25	-9.8	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

62606483

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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)	5.21	9.36	-45.65	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	8.03	-8.18	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28859
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 = 28859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28859&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": "28859"        

    });
</script>

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