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ZINC Item

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52920474

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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)	3.74	6.71	-5.86	2	3	0	48	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	7.05	-43.01	3	3	1	50	303.451	5	↓ MOL2 SDF SMILES Flexibase

52920475

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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)	3.74	6.71	-6.38	2	3	0	48	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	7.05	-43.04	3	3	1	50	303.451	5	↓ MOL2 SDF SMILES Flexibase

52921837

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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)	3.71	6.7	-5.94	2	3	0	48	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	7.04	-41.4	3	3	1	50	303.451	5	↓ MOL2 SDF SMILES Flexibase

52921838

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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)	3.71	6.7	-5.46	2	3	0	48	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	7.04	-41.43	3	3	1	50	303.451	5	↓ MOL2 SDF SMILES Flexibase

62608521

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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)	1.88	6.55	-50.09	3	2	1	41	297.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.21	-7.02	2	2	0	39	296.798	2	↓ MOL2 SDF SMILES Flexibase

62608525

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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)	1.88	6.55	-49.43	3	2	1	41	297.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.22	-6.07	2	2	0	39	296.798	2	↓ MOL2 SDF SMILES Flexibase

62608528

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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)	4.13	8.14	-40.38	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.74	-4.54	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

62608531

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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)	4.13	8.14	-39.73	2	2	1	29	311.833	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	6.73	-5.86	1	2	0	25	310.825	3	↓ MOL2 SDF SMILES Flexibase

62608534

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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)	4.51	8.99	-38.94	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.66	-4.33	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

62608538

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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)	4.51	8.99	-38.35	2	2	1	29	325.86	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.65	-5.68	1	2	0	25	324.852	4	↓ MOL2 SDF SMILES Flexibase

62608542

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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)	2.77	7.27	-46.49	3	2	1	41	325.86	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.94	-5.21	2	2	0	39	324.852	2	↓ MOL2 SDF SMILES Flexibase

62608544

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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)	2.77	7.27	-45.75	3	2	1	41	325.86	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.95	-4.11	2	2	0	39	324.852	2	↓ MOL2 SDF SMILES Flexibase

62608703

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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)	3.58	5.96	-7.61	1	2	0	33	297.782	2	↓ MOL2 SDF SMILES Flexibase

62608706

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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)	3.58	5.96	-7.86	1	2	0	33	297.782	2	↓ MOL2 SDF SMILES Flexibase

62608708

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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)	4.47	6.71	-5.49	1	2	0	33	325.836	2	↓ MOL2 SDF SMILES Flexibase

62608711

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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)	4.47	6.71	-5.63	1	2	0	33	325.836	2	↓ MOL2 SDF SMILES Flexibase

62773649

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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)	1.54	7.01	-46.91	3	2	1	41	273.425	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.68	-6.72	2	2	0	39	272.417	2	↓ MOL2 SDF SMILES Flexibase

62773650

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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)	1.54	7.01	-47.29	3	2	1	41	273.425	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.69	-5.5	2	2	0	39	272.417	2	↓ MOL2 SDF SMILES Flexibase

62773651

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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)	3.79	8.75	-41.12	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.33	-6.86	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

62773652

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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)	3.79	8.76	-41.4	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.35	-5.36	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

62773653

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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)	4.17	9.6	-39.65	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.27	-5.12	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

62773654

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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)	4.17	9.6	-39.99	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.25	-6.49	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

62773655

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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	7.88	-47.45	3	2	1	41	301.479	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.55	-6.29	2	2	0	39	300.471	2	↓ MOL2 SDF SMILES Flexibase

62773656

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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	7.88	-47.88	3	2	1	41	301.479	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.56	-5.07	2	2	0	39	300.471	2	↓ MOL2 SDF SMILES Flexibase

62773698

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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)	3.23	6.42	-7.06	1	2	0	33	273.401	2	↓ MOL2 SDF SMILES Flexibase

62773699

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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)	3.23	6.42	-6.84	1	2	0	33	273.401	2	↓ MOL2 SDF SMILES Flexibase

62773700

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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)	4.12	6.97	-5.42	1	2	0	33	301.455	2	↓ MOL2 SDF SMILES Flexibase

62773701

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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)	4.12	6.97	-5.41	1	2	0	33	301.455	2	↓ MOL2 SDF SMILES Flexibase

62784013

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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)	2.54	7.36	-44.22	3	2	1	41	301.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.03	-5.53	2	2	0	39	300.471	4	↓ MOL2 SDF SMILES Flexibase

62784014

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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)	2.54	7.36	-45.04	3	2	1	41	301.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.04	-4.31	2	2	0	39	300.471	4	↓ MOL2 SDF SMILES Flexibase

62784064

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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)	4.24	6.77	-5.84	1	2	0	33	301.455	4	↓ MOL2 SDF SMILES Flexibase

62784065

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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)	4.24	6.77	-5.78	1	2	0	33	301.455	4	↓ MOL2 SDF SMILES Flexibase

41192532

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41192529

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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)	4.38	9.86	-33.33	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	8.73	-5.3	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41192544

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41192547

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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)	4.84	8.5	-4.75	1	2	0	25	341.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	9.6	-37.15	2	2	1	29	342.315	4	↓ MOL2 SDF SMILES Flexibase

41192547

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41192544

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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)	4.84	8.54	-4.1	1	2	0	25	341.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	9.67	-37.61	2	2	1	29	342.315	4	↓ MOL2 SDF SMILES Flexibase

41195642

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41195644
41192379
41192382

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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)	4.73	9.86	-37.38	2	2	1	29	321.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	8.75	-5.05	1	2	0	25	320.889	5	↓ MOL2 SDF SMILES Flexibase

41195644

Analogs

41192379
41192382
41195642

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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)	4.73	9.93	-37.9	2	2	1	29	321.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	8.81	-4.4	1	2	0	25	320.889	5	↓ MOL2 SDF SMILES Flexibase

41195648

Analogs

41195650

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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	9.85	-35.87	2	2	1	29	321.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	8.69	-4.48	1	2	0	25	320.889	5	↓ MOL2 SDF SMILES Flexibase

41195650

Analogs

41195648

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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	9.85	-35.95	2	2	1	29	321.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	8.87	-4.03	1	2	0	25	320.889	5	↓ MOL2 SDF SMILES Flexibase

41195656

Analogs

41192405
41192408

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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)	4.46	9.66	-32.74	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	8.58	-5.34	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195658

Analogs

41192405
41192408

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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)	4.46	9.69	-33.4	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.03	-5.16	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195660

Analogs

41195662
41195749
41195751
41192259
41192261

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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)	4.50	10.02	-33.46	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.91	-5.47	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195662

Analogs

41195749
41195751
41192259
41192261
41192416

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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	10.09	-33.98	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.96	-4.92	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195664

Analogs

41195666
41192422
41192425

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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	9.97	-37.5	2	2	1	29	366.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	8.86	-5.05	1	2	0	25	365.34	5	↓ MOL2 SDF SMILES Flexibase

41195666

Analogs

41192422
41192425
41195664

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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	10.04	-38.02	2	2	1	29	366.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	8.91	-4.36	1	2	0	25	365.34	5	↓ MOL2 SDF SMILES Flexibase

41195668

Analogs

41195670
41192428
41192431

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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)	4.22	9.41	-38.27	2	2	1	29	305.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.3	-5.61	1	2	0	25	304.434	5	↓ MOL2 SDF SMILES Flexibase

41195670

Analogs

41192428
41192431
41195668

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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)	4.22	9.48	-38.81	2	2	1	29	305.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.36	-4.99	1	2	0	25	304.434	5	↓ MOL2 SDF SMILES Flexibase

41195702

Analogs

41195703

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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)	4.19	9.41	-36.64	2	2	1	29	305.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	8.25	-4.96	1	2	0	25	304.434	5	↓ MOL2 SDF SMILES Flexibase

41195703

Analogs

41195702

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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)	4.19	9.41	-36.77	2	2	1	29	305.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	8.42	-4.42	1	2	0	25	304.434	5	↓ MOL2 SDF SMILES Flexibase

41195705

Analogs

41195707
43395018
43395019
41192247
41192250

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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)	4.48	10.01	-33.45	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	8.85	-5.1	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35636
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 = 35636 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35636&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": "35636"        

    });
</script>

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