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ZINC Item

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49914626

Analogs

36779550
32120307
32120308

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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)	0.93	3.1	-66.96	2	4	1	59	306.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	0.25	-16.59	1	4	0	58	305.346	4	↓ MOL2 SDF SMILES Flexibase

49914627

Analogs

36779550
32120307
32120308

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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)	0.93	2.75	-66.5	2	4	1	59	306.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	0.18	-16.61	1	4	0	58	305.346	4	↓ MOL2 SDF SMILES Flexibase

52883354

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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)	1.30	1.48	-57.97	3	4	1	65	283.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.05	-11.37	2	4	0	63	282.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	3.33	-148.27	4	4	2	66	284.425	4	↓ MOL2 SDF SMILES Flexibase

52883355

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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)	1.30	1.31	-55.36	3	4	1	65	283.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.25	-11.3	2	4	0	63	282.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	3.85	-52.93	3	4	1	65	283.417	4	↓ MOL2 SDF SMILES Flexibase

52883630

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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)	1.50	1.26	-56.93	4	4	1	74	283.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	0.93	-10.91	3	4	0	72	282.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.96	-54.99	4	4	1	77	283.417	4	↓ MOL2 SDF SMILES Flexibase

52883631

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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)	1.50	1.29	-54.53	4	4	1	74	283.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	0.93	-11.27	3	4	0	72	282.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.98	-53.53	4	4	1	77	283.417	4	↓ MOL2 SDF SMILES Flexibase

52883632

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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)	1.50	1.15	-56.31	4	4	1	74	283.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	0.86	-11.53	3	4	0	72	282.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	2.01	-59.31	4	4	1	77	283.417	4	↓ MOL2 SDF SMILES Flexibase

52883633

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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)	1.50	1.2	-53.68	4	4	1	74	283.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	0.91	-11.31	3	4	0	72	282.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	2.08	-57.63	4	4	1	77	283.417	4	↓ MOL2 SDF SMILES Flexibase

52918400

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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)	1.10	1.44	-11.98	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.7	-58.01	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase

52918401

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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)	1.10	1.23	-11.85	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.72	-58.34	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase

11999794

Analogs

11999797
11999798
11999801

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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)	0.62	-5.91	-54.31	3	4	1	71	274.337	4	↓ MOL2 SDF SMILES Flexibase

11999797

Analogs

11999798
11999801
11999794

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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)	0.62	-6.57	-55.37	3	4	1	71	274.337	4	↓ MOL2 SDF SMILES Flexibase

11999798

Analogs

11999801
11999794
11999797

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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)	0.62	-6.58	-56.68	3	4	1	71	274.337	4	↓ MOL2 SDF SMILES Flexibase

11999801

Analogs

11999794
11999797
11999798

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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)	0.62	-6.37	-59.94	3	4	1	71	274.337	4	↓ MOL2 SDF SMILES Flexibase

36869506

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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)	0.74	3.61	-56.46	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	1.36	-11.92	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase

36869507

Analogs

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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)	0.74	3.63	-56.84	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	1.15	-11.98	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase

36869640

Analogs

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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)	-0.14	1.02	-109.55	5	5	2	86	300.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	-1.83	-56.55	4	5	1	85	299.416	5	↓ MOL2 SDF SMILES Flexibase

36869641

Analogs

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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)	-0.14	1	-113.69	5	5	2	86	300.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	-1.26	-57.49	4	5	1	85	299.416	5	↓ MOL2 SDF SMILES Flexibase

36869659

Analogs

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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)	0.73	1.4	-54.77	3	4	1	65	283.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.56	-143.8	4	4	2	66	284.425	5	↓ MOL2 SDF SMILES Flexibase

36869661

Analogs

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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)	0.73	3.71	-58.5	3	4	1	65	283.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.08	-148.29	4	4	2	66	284.425	5	↓ MOL2 SDF SMILES Flexibase

36869766

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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)	0.46	2.03	-62.44	3	4	1	65	283.417	5	↓ MOL2 SDF SMILES Flexibase

36869767

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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)	0.46	2.03	-65.57	3	4	1	65	283.417	5	↓ MOL2 SDF SMILES Flexibase

36869963

Analogs

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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)	0.43	3.37	-67.89	2	5	1	83	295.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.51	-17.65	1	5	0	81	294.376	4	↓ MOL2 SDF SMILES Flexibase

36869964

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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)	0.43	3.35	-68.39	2	5	1	83	295.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	1.08	-17.05	1	5	0	81	294.376	4	↓ MOL2 SDF SMILES Flexibase

36870059

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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)	0.48	2.2	-73.99	4	5	1	85	329.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	-0.65	-24.68	3	5	0	84	328.459	5	↓ MOL2 SDF SMILES Flexibase

36870060

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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)	0.48	2.18	-72.89	4	5	1	85	329.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	-0.08	-23.05	3	5	0	84	328.459	5	↓ MOL2 SDF SMILES Flexibase

36870178

Analogs

70513611
70513612
70513643
70513644

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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)	-1.02	1.03	-57.09	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	0.64	-11.72	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.02	3.01	-145.56	4	4	2	66	270.398	4	↓ MOL2 SDF SMILES Flexibase

36870179

Analogs

70513611
70513612
70513643
70513644

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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)	-1.02	1.17	-56.62	3	4	1	65	269.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	0.41	-11.33	2	4	0	63	268.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.02	3.31	-156.21	4	4	2	66	270.398	4	↓ MOL2 SDF SMILES Flexibase

62961485

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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)	2.38	4.81	-56.57	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	3.75	-11.36	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961486

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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)	2.38	5.13	-47.67	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.74	-10.91	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961487

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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)	2.38	4.79	-55.09	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	3.79	-10.92	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961488

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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)	2.38	5.21	-48.01	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.7	-12.32	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961489

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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)	2.43	4.93	-60.01	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	3.89	-11.93	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961490

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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)	2.43	4.86	-59.12	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.03	-11.77	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961491

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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)	2.43	4.89	-59.83	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	3.92	-11.82	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961492

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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)	2.43	4.96	-60.62	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.01	-13.3	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961763

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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)	2.40	4.92	-60.01	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	3.88	-11.93	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961764

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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)	2.40	4.86	-56.32	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.02	-11.71	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961765

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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)	2.40	4.87	-59.22	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	3.91	-11.41	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961766

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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)	2.40	4.96	-57.33	2	3	1	51	288.82	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	3.99	-13.28	1	3	0	46	287.812	4	↓ MOL2 SDF SMILES Flexibase

62961781

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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)	2.56	5.03	-60.17	2	3	1	51	333.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4	-11.92	1	3	0	46	332.263	4	↓ MOL2 SDF SMILES Flexibase

62961782

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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)	2.56	4.97	-59.27	2	3	1	51	333.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.14	-11.76	1	3	0	46	332.263	4	↓ MOL2 SDF SMILES Flexibase

62961783

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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)	2.56	5	-59.97	2	3	1	51	333.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.02	-11.82	1	3	0	46	332.263	4	↓ MOL2 SDF SMILES Flexibase

62961784

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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)	2.56	5.07	-60.79	2	3	1	51	333.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.11	-13.32	1	3	0	46	332.263	4	↓ MOL2 SDF SMILES Flexibase

62962299

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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)	0.94	0.97	-66.23	3	4	1	71	256.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	-0.2	-13.43	2	4	0	66	255.339	4	↓ MOL2 SDF SMILES Flexibase

62962300

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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)	0.94	0.98	-66.11	3	4	1	71	256.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	-0.17	-14	2	4	0	66	255.339	4	↓ MOL2 SDF SMILES Flexibase

69814503

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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)	1.48	3.61	-61.27	2	4	1	59	349.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	0.75	-14.04	1	4	0	58	348.262	4	↓ MOL2 SDF SMILES Flexibase

69814505

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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)	1.48	3.59	-61.51	2	4	1	59	349.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	1.33	-13.39	1	4	0	58	348.262	4	↓ MOL2 SDF SMILES Flexibase

49066995

Analogs

32117359
32117360
32117361
32117362
37873845

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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)	1.50	3.85	-56.86	2	4	1	59	298.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.28	-13.31	1	4	0	58	297.42	4	↓ MOL2 SDF SMILES Flexibase

49066997

Analogs

32117359
32117360
32117361
32117362
37873845

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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)	1.50	4.21	-56.89	2	4	1	59	298.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.36	-13.33	1	4	0	58	297.42	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5736
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 = 5736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5736&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": "5736"        

    });
</script>

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