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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

37090294

Analogs

37786745
37786746

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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)	2.52	4.87	-5.17	1	4	0	39	265.382	7	↓ MOL2 SDF SMILES Flexibase

37090295

Analogs

37786745
37786746

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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)	2.52	4.88	-5.15	1	4	0	39	265.382	7	↓ MOL2 SDF SMILES Flexibase

37090305

Analogs

20351728

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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	4.79	-5.79	1	4	0	39	251.355	6	↓ MOL2 SDF SMILES Flexibase

37090309

Analogs

37786750

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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)	2.26	4.58	-5.45	1	4	0	39	271.773	6	↓ MOL2 SDF SMILES Flexibase

37090426

Analogs

20351728

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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)	1.45	3.96	-5.6	1	4	0	39	237.328	6	↓ MOL2 SDF SMILES Flexibase

37090434

Analogs

37786654
20351730

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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)	1.83	4.53	-5.55	1	4	0	39	251.355	6	↓ MOL2 SDF SMILES Flexibase

37090499

Analogs

37784937
37786611
38003003
38003004
38030048

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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)	2.39	4.69	-5.49	1	4	0	39	316.224	6	↓ MOL2 SDF SMILES Flexibase

37090506

Analogs

37785044
37785045
37786730
37786731

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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	5.31	-5.35	1	4	0	39	285.8	6	↓ MOL2 SDF SMILES Flexibase

37090507

Analogs

37785044
37785045
37786730
37786731
37787656

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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	5.32	-5.39	1	4	0	39	285.8	6	↓ MOL2 SDF SMILES Flexibase

37090546

Analogs

37786677
37786678
41204542
41204544

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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)	2.24	5.52	-5.71	1	4	0	39	265.382	6	↓ MOL2 SDF SMILES Flexibase

37090547

Analogs

37786677
37786678
41204542
41204544

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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)	2.24	5.52	-5.65	1	4	0	39	265.382	6	↓ MOL2 SDF SMILES Flexibase

37090581

Analogs

20351728

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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	4.68	-5.5	1	4	0	39	251.355	6	↓ MOL2 SDF SMILES Flexibase

37090582

Analogs

37786618
20351728

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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	4.69	-5.49	1	4	0	39	251.355	6	↓ MOL2 SDF SMILES Flexibase

37090717

Analogs

37786726

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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)	2.19	4.57	-5.51	1	4	0	39	316.224	6	↓ MOL2 SDF SMILES Flexibase

70089987

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)	2.85	6.08	-6.63	1	3	0	30	249.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	6.21	-27.74	2	3	1	31	250.391	3	↓ MOL2 SDF SMILES Flexibase

70089988

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)	2.85	6	-6.81	1	3	0	30	249.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	6.12	-27.51	2	3	1	31	250.391	3	↓ MOL2 SDF SMILES Flexibase

70090796

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)	1.14	2.43	-14.81	3	5	0	73	264.354	5	↓ MOL2 SDF SMILES Flexibase

70090797

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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)	1.14	2.42	-14.72	3	5	0	73	264.354	5	↓ MOL2 SDF SMILES Flexibase

70091154

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)	2.39	5.25	-5.52	1	4	0	39	265.382	6	↓ MOL2 SDF SMILES Flexibase

70091155

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)	2.39	5.22	-5.58	1	4	0	39	265.382	6	↓ MOL2 SDF SMILES Flexibase

70091765

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)	3.19	8.84	-36.22	2	4	1	34	307.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.72	-4.93	1	4	0	33	306.479	8	↓ MOL2 SDF SMILES Flexibase

70091766

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)	3.19	8.85	-36.19	2	4	1	34	307.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.73	-4.88	1	4	0	33	306.479	8	↓ MOL2 SDF SMILES Flexibase

70091780

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)	1.51	3.92	-14.81	2	5	0	59	278.381	5	↓ MOL2 SDF SMILES Flexibase

70091781

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)	1.51	3.91	-14.87	2	5	0	59	278.381	5	↓ MOL2 SDF SMILES Flexibase

70091782

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)	3.59	7.61	-6.16	1	3	0	30	277.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	7.74	-25.98	2	3	1	31	278.445	4	↓ MOL2 SDF SMILES Flexibase

70091783

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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)	3.59	7.52	-6.32	1	3	0	30	277.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	7.66	-25.7	2	3	1	31	278.445	4	↓ MOL2 SDF SMILES Flexibase

70092131

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)	3.15	6.71	-5.37	1	3	0	30	249.383	4	↓ MOL2 SDF SMILES Flexibase

70092132

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)	3.15	6.7	-5.39	1	3	0	30	249.383	4	↓ MOL2 SDF SMILES Flexibase

41202950

Analogs

41202953
20135569
20135573

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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)	3.27	7.16	-6.52	1	3	0	30	263.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	7.28	-27.43	2	3	1	31	264.418	4	↓ MOL2 SDF SMILES Flexibase

41202953

Analogs

41202950
20135569
20135573

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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)	3.27	7.1	-6.65	1	3	0	30	263.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	7.22	-27.12	2	3	1	31	264.418	4	↓ MOL2 SDF SMILES Flexibase

41203336

Analogs

41203339
35780215
35780217

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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)	3.20	7.26	-5.58	1	3	0	30	249.383	5	↓ MOL2 SDF SMILES Flexibase

41203339

Analogs

41203336
35780215
35780217

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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)	3.20	7.27	-5.52	1	3	0	30	249.383	5	↓ MOL2 SDF SMILES Flexibase

41203342

Analogs

41203345
36734670
36734673

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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)	3.20	5.92	-5.39	2	3	0	41	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	6.49	-27.94	3	3	1	42	250.391	4	↓ MOL2 SDF SMILES Flexibase

41203345

Analogs

41203342
36734670
36734673

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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)	3.20	5.91	-5.49	2	3	0	41	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	6.01	-28.84	3	3	1	42	250.391	4	↓ MOL2 SDF SMILES Flexibase

41204044

Analogs

41204046
36998540
36998541

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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)	1.56	3.5	-14.71	3	5	0	73	278.381	6	↓ MOL2 SDF SMILES Flexibase

41204046

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41204044
36998540
36998541

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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)	1.56	3.51	-14.6	3	5	0	73	278.381	6	↓ MOL2 SDF SMILES Flexibase

41204542

Analogs

41204544
37090546
37090547

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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	6.31	-5.51	1	4	0	39	279.409	7	↓ MOL2 SDF SMILES Flexibase

41204544

Analogs

41204542
37090546
37090547

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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	6.31	-5.42	1	4	0	39	279.409	7	↓ MOL2 SDF SMILES Flexibase

37230949

Analogs

37787547
37787548
37787684
37787685

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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)	3.22	6.89	-6.46	1	3	0	30	263.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	6.42	-27.77	2	3	1	31	264.418	4	↓ MOL2 SDF SMILES Flexibase

37230950

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37787547
37787548
37787684
37787685

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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)	3.22	6.76	-5.87	1	3	0	30	263.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	6.49	-27.75	2	3	1	31	264.418	4	↓ MOL2 SDF SMILES Flexibase

37231066

Analogs

37787592
37787593

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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)	3.21	6.22	-6.9	1	3	0	30	314.252	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.35	-26.59	2	3	1	31	315.26	3	↓ MOL2 SDF SMILES Flexibase

37231067

Analogs

37787592
37787593

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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)	3.21	6.26	-7.17	1	3	0	30	314.252	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.39	-26.47	2	3	1	31	315.26	3	↓ MOL2 SDF SMILES Flexibase

41631954

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)	1.93	4.99	-14.81	2	5	0	59	292.408	6	↓ MOL2 SDF SMILES Flexibase

41631957

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)	1.93	4.99	-14.7	2	5	0	59	292.408	6	↓ MOL2 SDF SMILES Flexibase

41631960

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)	4.01	8.69	-6.09	1	3	0	30	291.464	5	↓ MOL2 SDF SMILES Flexibase

41631963

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)	4.01	8.63	-6.19	1	3	0	30	291.464	5	↓ MOL2 SDF SMILES Flexibase

37293003

Analogs

37786905
37786906
37787156
37787157
37787302

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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)	1.51	2.55	-14.01	3	5	0	73	278.381	6	↓ MOL2 SDF SMILES Flexibase

37293004

Analogs

37786905
37786906
37787156
37787157
37787302

Draw Identity 99% 90% 80% 70%

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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)	1.51	2.57	-14.08	3	5	0	73	278.381	6	↓ MOL2 SDF SMILES Flexibase

37293086

Analogs

37786706
37786866
37786867
37787206
37787207

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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	2.4	-15.24	3	5	0	73	329.223	5	↓ MOL2 SDF SMILES Flexibase

37293087

Analogs

37786706
37786866
37786867
37787206
37787207

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	2.41	-15.54	3	5	0	73	329.223	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143474
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 = 143474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143474&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": "143474"        

    });
</script>

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