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ZINC Item

Suppliers, Protomers, & Similar Substances

41663457

Analogs

20403890

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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)	5.20	12.54	-15.41	0	6	0	73	451.478	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.20	15.39	-48.46	1	6	1	74	452.486	3	↓ MOL2 SDF SMILES Flexibase

41663469

Analogs

20358200
20934022

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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)	5.38	12.49	-17.08	0	6	0	73	471.896	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.38	15.23	-46.54	1	6	1	74	472.904	3	↓ MOL2 SDF SMILES Flexibase

41663479

Analogs

20411921
20933986

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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)	4.92	11.95	-16.5	0	6	0	73	455.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	14.79	-54.75	1	6	1	74	456.449	3	↓ MOL2 SDF SMILES Flexibase

41663485

Analogs

20933992
19882350

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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)	5.43	12.41	-15.8	0	6	0	73	471.896	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	15.24	-53.77	1	6	1	74	472.904	3	↓ MOL2 SDF SMILES Flexibase

41663491

Analogs

13731559
19882409

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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)	4.40	11.05	-19.76	0	8	0	91	497.503	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	13.91	-56.08	1	8	1	93	498.511	5	↓ MOL2 SDF SMILES Flexibase

41663516

Analogs

20610322
20358200

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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)	6.04	13	-17.14	0	6	0	73	506.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.04	15.75	-51.03	1	6	1	74	507.349	3	↓ MOL2 SDF SMILES Flexibase

41663521

Analogs

20609878
19882356

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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)	6.04	12.86	-15.96	0	6	0	73	506.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.04	15.7	-56.37	1	6	1	74	507.349	3	↓ MOL2 SDF SMILES Flexibase

41663533

Analogs

20610441
20610443

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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)	5.31	12.91	-14.45	0	6	0	73	451.478	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	15.39	-44.5	1	6	1	74	452.486	3	↓ MOL2 SDF SMILES Flexibase

41663539

Analogs

20610441
20610443

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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)	5.31	12.77	-16.15	0	6	0	73	451.478	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	15.39	-47.13	1	6	1	74	452.486	3	↓ MOL2 SDF SMILES Flexibase

41663601

Analogs

20403890

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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)	4.75	11.86	-15.48	0	6	0	73	437.451	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	14.72	-48.38	1	6	1	74	438.459	3	↓ MOL2 SDF SMILES Flexibase

41663662

Analogs

20403808

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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)	4.81	11.15	-17.11	0	7	0	82	467.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	14.02	-51.92	1	7	1	83	468.485	4	↓ MOL2 SDF SMILES Flexibase

41663673

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)	4.76	11.32	-17.28	0	7	0	82	467.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	14.22	-44.86	1	7	1	83	468.485	4	↓ MOL2 SDF SMILES Flexibase

41663691

Analogs

19882350
20933992

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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)	5.86	13.05	-13.71	0	6	0	73	485.923	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.86	15.91	-47.32	1	6	1	74	486.931	3	↓ MOL2 SDF SMILES Flexibase

41663696

Analogs

20358200
20934022

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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)	6.04	13.03	-15.22	0	6	0	73	506.341	3	↓ MOL2 SDF SMILES Flexibase

41663708

Analogs

20411921
20933986

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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)	5.57	12.45	-14.63	0	6	0	73	489.886	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.57	15.29	-53.5	1	6	1	74	490.894	3	↓ MOL2 SDF SMILES Flexibase

41663714

Analogs

19882350
20933992

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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)	6.08	12.89	-13.94	0	6	0	73	506.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.08	15.75	-52.48	1	6	1	74	507.349	3	↓ MOL2 SDF SMILES Flexibase

41663732

Analogs

13728954
20610441

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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)	5.97	13.42	-12.61	0	6	0	73	485.923	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.97	15.9	-43.39	1	6	1	74	486.931	3	↓ MOL2 SDF SMILES Flexibase

41663738

Analogs

13728954
20610441

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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)	5.97	13.27	-14.26	0	6	0	73	485.923	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.97	15.9	-46.07	1	6	1	74	486.931	3	↓ MOL2 SDF SMILES Flexibase

41663795

Analogs

19882350
20933992

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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)	5.41	12.38	-13.63	0	6	0	73	471.896	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.41	15.23	-47.32	1	6	1	74	472.904	3	↓ MOL2 SDF SMILES Flexibase

41663857

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)	5.46	11.67	-15.3	0	7	0	82	501.922	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.46	14.53	-50.81	1	7	1	83	502.93	4	↓ MOL2 SDF SMILES Flexibase

41663868

Analogs

19882350
20933992

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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)	5.42	11.84	-15.48	0	7	0	82	501.922	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.42	14.73	-43.7	1	7	1	83	502.93	4	↓ MOL2 SDF SMILES Flexibase

41663921

Analogs

20403890

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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)	5.54	12.47	-13.46	0	6	0	73	516.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	15.33	-47.13	1	6	1	74	517.355	3	↓ MOL2 SDF SMILES Flexibase

41663952

Analogs

2127678

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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	12.23	-18.88	0	7	0	82	481.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.21	15.1	-51.8	1	7	1	83	482.512	4	↓ MOL2 SDF SMILES Flexibase

41663958

Analogs

20358200
20934022

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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)	5.39	12.2	-20.43	0	7	0	82	501.922	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	14.92	-49.87	1	7	1	83	502.93	4	↓ MOL2 SDF SMILES Flexibase

41663970

Analogs

20411921
20933986

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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)	4.92	11.65	-19.81	0	7	0	82	485.467	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	14.49	-58.13	1	7	1	83	486.475	4	↓ MOL2 SDF SMILES Flexibase

41663976

Analogs

20933992
19882350

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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)	5.44	12.1	-19.22	0	7	0	82	501.922	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.44	14.94	-57.16	1	7	1	83	502.93	4	↓ MOL2 SDF SMILES Flexibase

41664006

Analogs

20610443
20610441

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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)	5.32	12.61	-17.76	0	7	0	82	481.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.32	15.09	-47.81	1	7	1	83	482.512	4	↓ MOL2 SDF SMILES Flexibase

41664010

Analogs

20610443
20610441

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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)	5.32	12.46	-19.42	0	7	0	82	481.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.32	15.09	-50.41	1	7	1	83	482.512	4	↓ MOL2 SDF SMILES Flexibase

41664067

Analogs

2127678

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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)	4.76	11.57	-18.82	0	7	0	82	467.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	14.42	-51.89	1	7	1	83	468.485	4	↓ MOL2 SDF SMILES Flexibase

41664126

Analogs

20933998
20403808

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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)	4.82	10.85	-20.47	0	8	0	91	497.503	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.82	13.72	-55.28	1	8	1	93	498.511	5	↓ MOL2 SDF SMILES Flexibase

41664137

Analogs

20610285

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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)	4.77	11.02	-20.69	0	8	0	91	497.503	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	13.92	-48.18	1	8	1	93	498.511	5	↓ MOL2 SDF SMILES Flexibase

41664155

Analogs

12442405
20934004
20933979

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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)	5.59	13.18	-18.83	0	7	0	82	495.531	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	16.02	-51.92	1	7	1	83	496.539	5	↓ MOL2 SDF SMILES Flexibase

41664161

Analogs

20934022
20358200

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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)	5.77	13.11	-20.41	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.77	15.84	-49.76	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41664172

Analogs

20933986
20411921

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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)	5.30	12.57	-19.84	0	7	0	82	499.494	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.30	15.42	-58.07	1	7	1	83	500.502	5	↓ MOL2 SDF SMILES Flexibase

41664179

Analogs

20933992
19882350

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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)	5.82	13.01	-19.16	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.82	15.85	-57	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41664196

Analogs

20610443
20610441

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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)	5.70	13.54	-17.72	0	7	0	82	495.531	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.70	16	-47.8	1	7	1	83	496.539	5	↓ MOL2 SDF SMILES Flexibase

41664200

Analogs

20610443
20610441

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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)	5.70	13.38	-19.39	0	7	0	82	495.531	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.70	15.98	-50.44	1	7	1	83	496.539	5	↓ MOL2 SDF SMILES Flexibase

41664257

Analogs

12442405
20934004
20933979

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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)	5.14	12.5	-18.76	0	7	0	82	481.504	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	15.33	-51.84	1	7	1	83	482.512	5	↓ MOL2 SDF SMILES Flexibase

41664310

Analogs

12442407
20933998

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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)	5.19	11.79	-20.48	0	8	0	91	511.53	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.19	14.63	-55.41	1	8	1	93	512.538	6	↓ MOL2 SDF SMILES Flexibase

41664316

Analogs

20610285

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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)	5.15	11.93	-20.6	0	8	0	91	511.53	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.15	14.79	-48.38	1	8	1	93	512.538	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564285
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 = 564285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564285&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": "564285"        

    });
</script>

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