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ZINC Item

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35367283

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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)	0.49	3.37	-9.55	3	5	0	84	288.347	3	↓ MOL2 SDF SMILES Flexibase

35367284

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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)	0.49	3.45	-9.24	3	5	0	84	288.347	3	↓ MOL2 SDF SMILES Flexibase

45619251

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45619254

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Popular Name: methyl methyl

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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)	1.81	5.86	-13.39	1	7	0	93	361.394	7	↓ MOL2 SDF SMILES Flexibase

45619254

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45619251

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Popular Name: methyl methyl

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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)	1.81	5.91	-13.39	1	7	0	93	361.394	7	↓ MOL2 SDF SMILES Flexibase

62037686

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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)	1.49	5.98	-36.67	2	4	1	54	265.377	2	↓ MOL2 SDF SMILES Flexibase

62037687

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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)	1.49	6.27	-35.7	2	4	1	54	265.377	2	↓ MOL2 SDF SMILES Flexibase

62037688

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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)	1.49	6.27	-36.5	2	4	1	54	265.377	2	↓ MOL2 SDF SMILES Flexibase

62037689

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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)	1.49	5.98	-37.54	2	4	1	54	265.377	2	↓ MOL2 SDF SMILES Flexibase

52899520

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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)	0.98	6.68	-50.5	3	4	1	65	287.383	4	↓ MOL2 SDF SMILES Flexibase

52925570

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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	1.86	-11.44	1	5	0	67	241.287	5	↓ MOL2 SDF SMILES Flexibase

52925924

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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)	1.05	5.72	-8.69	2	4	0	63	258.321	2	↓ MOL2 SDF SMILES Flexibase

36157663

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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)	1.66	8.04	-14.84	0	4	0	61	272.279	1	↓ MOL2 SDF SMILES Flexibase

36158687

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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)	1.09	5.82	-39.83	3	4	1	65	277.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	5.34	-10.85	2	4	0	63	276.311	2	↓ MOL2 SDF SMILES Flexibase

36159373

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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)	1.70	6.75	-15.46	2	4	0	63	306.362	2	↓ MOL2 SDF SMILES Flexibase

22357269

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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)	2.10	6.73	-13.2	0	6	0	61	369.465	4	↓ MOL2 SDF SMILES Flexibase

22358252

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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)	3.72	9.38	-8.26	0	4	0	41	342.483	5	↓ MOL2 SDF SMILES Flexibase

13008196

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13008197

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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)	0.50	3.34	-15.77	0	6	0	75	340.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	5.58	-48.3	1	6	1	76	341.453	4	↓ MOL2 SDF SMILES Flexibase

13008197

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13008196

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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)	0.50	2.79	-16.29	0	6	0	75	340.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	5.3	-49.55	1	6	1	76	341.453	4	↓ MOL2 SDF SMILES Flexibase

36864895

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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)	-0.26	7.78	-55.61	0	5	-1	78	266.317	4	↓ MOL2 SDF SMILES Flexibase

36864896

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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)	-0.26	7.78	-55.71	0	5	-1	78	266.317	4	↓ MOL2 SDF SMILES Flexibase

54162057

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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)	0.54	4.91	-44.67	3	4	1	65	239.339	4	↓ MOL2 SDF SMILES Flexibase

54162058

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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)	0.54	4.91	-44.43	3	4	1	65	239.339	4	↓ MOL2 SDF SMILES Flexibase

22751669

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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)	2.86	10.24	-42.56	1	5	1	45	368.501	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.86	-9.28	0	5	0	44	367.493	5	↓ MOL2 SDF SMILES Flexibase

22758510

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25453024

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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	7.83	-8.7	0	4	0	41	312.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	10.39	-34.03	1	4	1	42	313.421	3	↓ MOL2 SDF SMILES Flexibase

22758514

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25453024

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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	7.91	-8.2	0	4	0	41	312.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	10.45	-32.17	1	4	1	42	313.421	3	↓ MOL2 SDF SMILES Flexibase

36880998

Analogs

11566293

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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)	-0.30	6.05	-50.88	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase

36880999

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11566293

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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)	-0.30	6.05	-51.13	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase

36881022

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1568785
13549269

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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)	-0.32	6.05	-50.79	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	5.73	-11.2	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881023

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1568785
13549269

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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)	-0.32	6.05	-50.71	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	5.75	-10.09	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881046

Analogs

4845901

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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)	-0.35	6.22	-48.36	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	5.96	-10.8	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881047

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4845901

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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)	-0.35	6.31	-48.39	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	5.99	-10.25	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881070

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4845914

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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)	1.90	8.05	-43.15	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	6.84	-10.75	1	4	0	49	286.375	3	↓ MOL2 SDF SMILES Flexibase

36881071

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4845914

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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)	1.90	8.11	-43.25	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	7.04	-10.79	1	4	0	49	286.375	3	↓ MOL2 SDF SMILES Flexibase

36881100

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27529413
5640611

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	7.83	-45.24	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase

36881101

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27529413
5640611

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	7.82	-45.24	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase

36881130

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11566293
27529406
27529407
27529405

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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)	1.95	7.82	-45.35	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase

36881131

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11566293
27529406
27529407
27529405

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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)	1.95	7.83	-45.58	2	4	1	54	287.383	3	↓ MOL2 SDF SMILES Flexibase

36881161

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4723006
16991721

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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)	0.39	4.56	-46.38	3	4	1	65	251.35	1	↓ MOL2 SDF SMILES Flexibase

36881174

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4723006
16991721

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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	5.78	-35.47	2	4	1	54	265.377	2	↓ MOL2 SDF SMILES Flexibase

36881187

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4723006
16991721

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	7.06	-40.19	2	4	1	54	279.404	3	↓ MOL2 SDF SMILES Flexibase

36881199

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4723006
16991721

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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)	2.18	7.82	-41.1	2	4	1	54	293.431	4	↓ MOL2 SDF SMILES Flexibase

54433237

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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)	1.65	6.66	-16.42	1	5	0	66	269.304	1	↓ MOL2 SDF SMILES Flexibase

62580490

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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)	2.54	6.57	-7.75	0	4	0	41	371.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.99	-38.83	1	4	1	42	372.308	4	↓ MOL2 SDF SMILES Flexibase

58003801

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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)	0.77	5.17	-10.98	0	5	0	64	261.325	4	↓ MOL2 SDF SMILES Flexibase

60545018

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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)	2.86	9.87	-30.62	1	4	1	42	295.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.46	-4.68	0	4	0	41	294.439	6	↓ MOL2 SDF SMILES Flexibase

60545081

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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)	-0.47	5.92	-15.56	0	6	0	88	288.351	6	↓ MOL2 SDF SMILES Flexibase

60545233

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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)	1.66	6.11	-11.87	0	6	0	59	346.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	8.54	-42.22	1	6	1	60	347.435	6	↓ MOL2 SDF SMILES Flexibase

14229901

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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)	1.26	4.76	-10.43	0	6	0	57	334.445	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	7.66	-92.03	2	6	2	59	336.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.17	-33.29	1	6	1	58	335.453	3	↓ MOL2 SDF SMILES Flexibase

14235876

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14235880

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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	5.8	-10.15	1	5	0	67	382.254	5	↓ MOL2 SDF SMILES Flexibase

14235880

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14235876

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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	5.91	-10.25	1	5	0	67	382.254	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15747
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 = 15747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15747&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": "15747"        

    });
</script>

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