ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

44242699

Analogs

20467568
20467696
20467658
20467656

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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)	1.65	0.46	-43.63	2	6	-1	96	357.209	4	↓ MOL2 SDF SMILES Flexibase

44242701

Analogs

20467545
20467532
20467543

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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)	2.06	0.58	-9.16	3	6	0	94	358.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	0.58	-38.92	2	6	-1	96	357.209	4	↓ MOL2 SDF SMILES Flexibase

44242703

Analogs

27232692
428262

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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	1.13	-40.54	2	5	-1	87	327.183	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	1.1	-8.21	3	5	0	85	328.191	3	↓ MOL2 SDF SMILES Flexibase

44242705

Analogs

20467602
20467571
20761088

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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)	2.04	1.83	-8.12	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	1.88	-40.58	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase

44242707

Analogs

20467581
20467567

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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)	1.76	1.31	-44.13	2	5	-1	87	345.173	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	1.14	-8.34	3	5	0	85	346.181	3	↓ MOL2 SDF SMILES Flexibase

44242709

Analogs

428262

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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)	1.64	1.14	-41.04	2	5	-1	87	327.183	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	1.1	-8.1	3	5	0	85	328.191	3	↓ MOL2 SDF SMILES Flexibase

44242711

Analogs

20467602
6858626
20467576
6858585

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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	1.99	-41.06	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	1.94	-8.22	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242713

Analogs

20761128
26531601

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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)	2.68	1.81	-37.76	2	5	-1	87	361.628	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	1.81	-9.11	3	5	0	85	362.636	3	↓ MOL2 SDF SMILES Flexibase

44242715

Analogs

428262

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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)	2.02	1.29	-39.12	2	5	-1	87	327.183	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	1.29	-8.21	3	5	0	85	328.191	3	↓ MOL2 SDF SMILES Flexibase

44242717

Analogs

6858626
20467602
6858585

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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)	2.04	1.9	-40.45	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	1.84	-7.91	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242719

Analogs

20467696
20467568
20467658
20467676

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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)	1.65	0.43	-8.88	3	6	0	94	358.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	0.48	-44.11	2	6	-1	96	357.209	4	↓ MOL2 SDF SMILES Flexibase

44242721

Analogs

20467612
27232692

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	1.71	-38.27	2	5	-1	87	361.628	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	1.63	-7.68	3	5	0	85	362.636	3	↓ MOL2 SDF SMILES Flexibase

44242723

Analogs

20467554
20761128
26531601

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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)	2.68	1.81	-35.01	2	5	-1	87	361.628	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	1.81	-8.09	3	5	0	85	362.636	3	↓ MOL2 SDF SMILES Flexibase

44242725

Analogs

20467684

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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)	2.16	1.36	-34.99	2	5	-1	87	345.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	1.35	-8.5	3	5	0	85	346.181	3	↓ MOL2 SDF SMILES Flexibase

44242727

Analogs

20467684
20467567

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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)	2.16	1.22	-36.39	2	5	-1	87	345.173	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	1.22	-8.42	3	5	0	85	346.181	3	↓ MOL2 SDF SMILES Flexibase

44242731

Analogs

20467554
20761128
26531601

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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)	2.68	1.72	-36.56	2	5	-1	87	361.628	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	1.71	-7.88	3	5	0	85	362.636	3	↓ MOL2 SDF SMILES Flexibase

44242733

Analogs

27232698
20467683
6858626

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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)	2.45	1.92	-41.94	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	1.9	-8.17	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242735

Analogs

6858626
20467602
6858585

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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)	2.82	3.01	-37.77	2	5	-1	87	355.237	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	2.84	-7.4	3	5	0	85	356.245	3	↓ MOL2 SDF SMILES Flexibase

44242743

Analogs

58144438
20467682

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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)	1.91	2.53	-8.79	2	5	0	76	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242745

Analogs

428262

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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)	2.81	1.91	-34.95	2	5	-1	87	406.079	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	1.91	-8.03	3	5	0	85	407.087	3	↓ MOL2 SDF SMILES Flexibase

44242749

Analogs

20467602
20467571
20761088

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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	2.51	-7.05	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	2.31	-36.59	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase

44242751

Analogs

20467683
20467613

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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)	2.45	1.95	-8.14	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	1.95	-39.87	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase

44242789

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)	3.14	2.71	-35.75	2	5	-1	87	484.975	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	2.57	-8.02	3	5	0	85	485.983	3	↓ MOL2 SDF SMILES Flexibase

44242791

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)	1.64	1.75	-10.25	3	6	0	97	372.244	5	↓ MOL2 SDF SMILES Flexibase

44242793

Analogs

20467571
20761088

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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)	2.82	3.08	-7.01	3	5	0	85	356.245	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	2.9	-36.86	2	5	-1	87	355.237	3	↓ MOL2 SDF SMILES Flexibase

44242795

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)	3.54	2.8	-32.09	2	5	-1	87	484.975	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	3.06	-6.14	3	5	0	85	485.983	3	↓ MOL2 SDF SMILES Flexibase

44242797

Analogs

20467612
20467554

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	1.71	-38.64	2	5	-1	87	361.628	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	1.63	-7.65	3	5	0	85	362.636	3	↓ MOL2 SDF SMILES Flexibase

44242799

Analogs

6858626
6858585

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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)	1.35	1.58	-38.07	2	6	-1	111	352.193	3	↓ MOL2 SDF SMILES Flexibase

44242800

Analogs

20467611

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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)	2.40	1.83	-37.84	2	5	-1	87	406.079	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	1.75	-7.58	3	5	0	85	407.087	3	↓ MOL2 SDF SMILES Flexibase

44242804

Analogs

20467567
20467581

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	1.4	-39	2	5	-1	87	363.163	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	1.22	-7.3	3	5	0	85	364.171	3	↓ MOL2 SDF SMILES Flexibase

44242806

Analogs

20467602

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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)	3.18	2.92	-32.92	2	5	-1	87	420.106	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	3.13	-6.96	3	5	0	85	421.114	3	↓ MOL2 SDF SMILES Flexibase

44242812

Analogs

20467577
20467632
20467576
20467531

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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)	2.91	2.64	-41.96	2	5	-1	87	355.237	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	2.64	-7.93	3	5	0	85	356.245	4	↓ MOL2 SDF SMILES Flexibase

44242830

Analogs

58144438

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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	2.52	-8.84	2	5	0	76	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242836

Analogs

20467581
20467567

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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)	1.76	1.31	-43.77	2	5	-1	87	345.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	1.14	-8.24	3	5	0	85	346.181	3	↓ MOL2 SDF SMILES Flexibase

44242838

Analogs

20467695
20467621

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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)	2.45	1.91	-41.78	2	5	-1	87	341.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	1.88	-8.14	3	5	0	85	342.218	3	↓ MOL2 SDF SMILES Flexibase

44242846

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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)	3.29	4.55	-109.27	0	6	-2	101	389.614	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	4.47	-42.84	1	6	-1	99	390.622	4	↓ MOL2 SDF SMILES Flexibase

44242852

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20467574
4660816

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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)	2.50	1.86	-101.98	1	7	-2	121	371.168	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	1.86	-49.43	2	7	-1	119	372.176	4	↓ MOL2 SDF SMILES Flexibase

44242860

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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)	2.88	5.67	-59.37	0	6	-1	90	370.204	4	↓ MOL2 SDF SMILES Flexibase

44242866

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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)	3.03	5.04	-119.8	0	6	-2	101	369.196	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	5.23	-58.85	1	6	-1	99	370.204	4	↓ MOL2 SDF SMILES Flexibase

44242872

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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)	2.88	4.57	-101.5	0	6	-2	101	369.196	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	4.48	-50.8	1	6	-1	99	370.204	4	↓ MOL2 SDF SMILES Flexibase

44242882

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20467574
6858585

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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)	2.88	4.57	-118.16	0	6	-2	101	369.196	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	4.52	-56.5	1	6	-1	99	370.204	4	↓ MOL2 SDF SMILES Flexibase

44242900

Analogs

20467558

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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)	3.29	4.56	-110.38	0	6	-2	101	389.614	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	4.48	-41.12	1	6	-1	99	390.622	4	↓ MOL2 SDF SMILES Flexibase

44242926

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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)	2.50	1.9	-100.77	1	7	-2	121	371.168	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	1.88	-51.23	2	7	-1	119	372.176	4	↓ MOL2 SDF SMILES Flexibase

44242928

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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)	2.63	4.04	-116.29	0	6	-2	101	355.169	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	3.96	-47.01	1	6	-1	99	356.177	4	↓ MOL2 SDF SMILES Flexibase

44242936

Analogs

20467577
20467531

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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)	2.01	4.6	-100.31	0	6	-2	101	369.196	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.57	-47.82	1	6	-1	99	370.204	5	↓ MOL2 SDF SMILES Flexibase

44242938

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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)	2.77	4.11	-109.86	0	6	-2	101	373.159	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	4.03	-40.75	1	6	-1	99	374.167	4	↓ MOL2 SDF SMILES Flexibase

44242950

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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)	3.10	4.39	-110.34	0	6	-2	101	389.614	4	↓ MOL2 SDF SMILES Flexibase

44242960

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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)	3.06	4.7	-117.99	0	6	-2	101	369.196	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	4.63	-47.36	1	6	-1	99	370.204	4	↓ MOL2 SDF SMILES Flexibase

44242989

Analogs

35306791

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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)	2.23	4.07	-116.12	0	6	-2	101	373.159	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	3.99	-49.86	1	6	-1	99	374.167	4	↓ MOL2 SDF SMILES Flexibase

44243027

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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)	2.25	3.85	-99.76	0	6	-2	101	373.159	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	3.85	-50	1	6	-1	99	374.167	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5905
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 = 5905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5905&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": "5905"        

    });
</script>

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