ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728806

Analogs

37788730
37788731
37788732
37788733

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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)	2.90	-0.33	-60.85	1	4	-1	69	292.38	4	↓ MOL2 SDF SMILES Flexibase

6728808

Analogs

37788730
37788731
37788732
37788733

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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)	2.90	-0.13	-62.51	1	4	-1	69	292.38	4	↓ MOL2 SDF SMILES Flexibase

6728810

Analogs

37788730
37788731
37788732
37788733

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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)	2.90	-0.14	-62.12	1	4	-1	69	292.38	4	↓ MOL2 SDF SMILES Flexibase

6728812

Analogs

37788730
37788731
37788732
37788733

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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)	2.90	-0.32	-60.87	1	4	-1	69	292.38	4	↓ MOL2 SDF SMILES Flexibase

6728892

Analogs

25256534

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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	6.9	-11.08	2	4	0	58	286.375	5	↓ MOL2 SDF SMILES Flexibase

44018874

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)	5.21	8.13	-7.3	1	3	0	38	289.419	4	↓ MOL2 SDF SMILES Flexibase

6729854

Analogs

31979649
31979651
31979653
31979655

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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)	2.77	1.31	-61.02	1	4	-1	69	282.266	3	↓ MOL2 SDF SMILES Flexibase

6729857

Analogs

31979649
31979651
31979653
31979655

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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)	2.77	1.48	-60.25	1	4	-1	69	282.266	3	↓ MOL2 SDF SMILES Flexibase

6729860

Analogs

31979649
31979651
31979653
31979655

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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)	2.77	1.48	-60.24	1	4	-1	69	282.266	3	↓ MOL2 SDF SMILES Flexibase

6729863

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)	2.77	1.3	-60.98	1	4	-1	69	282.266	3	↓ MOL2 SDF SMILES Flexibase

8009928

Analogs

32703427
32703428
53716220

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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)	2.48	-5.83	-12.5	3	5	0	89	296.392	3	↓ MOL2 SDF SMILES Flexibase

10510801

Analogs

38835246
44809502
3974014

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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)	3.84	7.75	-10.73	1	2	0	29	249.379	3	↓ MOL2 SDF SMILES Flexibase

40234785

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)	3.56	9.75	-60.85	0	4	-1	60	288.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.11	-12.55	1	4	0	58	289.375	4	↓ MOL2 SDF SMILES Flexibase

40234787

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)	3.56	10.34	-58.17	0	4	-1	60	288.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	7.86	-11.88	1	4	0	58	289.375	4	↓ MOL2 SDF SMILES Flexibase

40234789

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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)	3.56	9.94	-64.23	0	4	-1	60	288.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.25	-12.55	1	4	0	58	289.375	4	↓ MOL2 SDF SMILES Flexibase

40234791

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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)	3.56	10.11	-56.73	0	4	-1	60	288.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	7.88	-12.02	1	4	0	58	289.375	4	↓ MOL2 SDF SMILES Flexibase

40235645

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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)	2.34	6.56	-53.16	3	3	1	48	261.389	3	↓ MOL2 SDF SMILES Flexibase

46671487

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)	2.56	4.36	-17.88	3	6	0	87	331.416	6	↓ MOL2 SDF SMILES Flexibase

35634952

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)	3.52	7.26	-40.52	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35634953

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)	3.52	7.27	-41.54	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35635080

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)	3.90	8.11	-39.35	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

35635081

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)	3.90	8.11	-40.3	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

35635168

Analogs

37865010
37865011

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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	8.87	-40.03	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35635169

Analogs

37865010
37865011

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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	8.87	-41.08	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35635300

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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)	3.50	7.27	-44.77	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35635301

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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)	3.50	7.27	-45.74	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35635422

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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)	3.87	8.11	-43.6	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

35635423

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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)	3.87	8.1	-44.48	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

35635508

Analogs

37865016
37865017

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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)	4.38	8.87	-44.34	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35635509

Analogs

37865016
37865017

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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)	4.38	8.86	-45.29	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35643310

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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)	3.48	7.59	-49.38	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35643313

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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)	3.48	7.57	-47.86	3	3	1	46	261.389	4	↓ MOL2 SDF SMILES Flexibase

35643697

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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)	3.85	8.41	-47.79	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

35643701

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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)	3.85	8.41	-46.35	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

20120033

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43413595

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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)	1.71	4.98	-64.58	2	6	-1	98	303.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	3.85	-20.38	3	6	0	95	304.346	4	↓ MOL2 SDF SMILES Flexibase

20120034

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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)	1.71	5.22	-65.66	2	6	-1	98	303.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	4.08	-20.13	3	6	0	95	304.346	4	↓ MOL2 SDF SMILES Flexibase

20120035

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43413595

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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)	1.71	5.22	-65.81	2	6	-1	98	303.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	4.08	-20.1	3	6	0	95	304.346	4	↓ MOL2 SDF SMILES Flexibase

20120036

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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)	1.71	4.99	-64.84	2	6	-1	98	303.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	3.87	-20.17	3	6	0	95	304.346	4	↓ MOL2 SDF SMILES Flexibase

19431718

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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	4.15	-60.45	4	3	1	57	273.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	3.79	-5.45	3	3	0	55	272.27	2	↓ MOL2 SDF SMILES Flexibase

19434155

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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)	2.50	3.9	-59.95	4	3	1	57	219.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.55	-7.33	3	3	0	55	218.3	2	↓ MOL2 SDF SMILES Flexibase

19437699

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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)	2.94	4.93	-63.23	4	3	1	57	265.402	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.58	-8.45	3	3	0	55	264.394	3	↓ MOL2 SDF SMILES Flexibase

19438017

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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)	3.40	4.64	-56.26	4	3	1	57	316.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	4.29	-4.23	3	3	0	55	315.186	2	↓ MOL2 SDF SMILES Flexibase

19438986

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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)	3.18	5.93	-25.72	3	3	0	55	262.378	3	↓ MOL2 SDF SMILES Flexibase

19439030

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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)	3.16	6.49	-15.55	3	3	0	55	262.378	3	↓ MOL2 SDF SMILES Flexibase

19439628

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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)	2.89	4.29	-54.61	4	4	1	66	263.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	3.92	-6.87	3	4	0	64	262.353	4	↓ MOL2 SDF SMILES Flexibase

19441489

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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)	2.84	5.1	-63.89	4	6	1	103	278.332	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.72	-7.8	3	6	0	101	277.324	3	↓ MOL2 SDF SMILES Flexibase

19864216

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19864219
19864223
19860589

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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)	1.47	2.76	-114.87	1	8	-2	139	366.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	2.14	-58.57	2	8	-1	136	367.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	-0.02	-26.31	3	8	0	133	368.411	5	↓ MOL2 SDF SMILES Flexibase

19864219

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19864223
19860589

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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)	1.47	3.26	-114.98	1	8	-2	139	366.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	2.13	-55.67	2	8	-1	136	367.403	5	↓ MOL2 SDF SMILES Flexibase

19864223

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19860589

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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)	1.47	3.02	-123.71	1	8	-2	139	366.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	1.89	-60.91	2	8	-1	136	367.403	5	↓ MOL2 SDF SMILES Flexibase

19989494

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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)	6.11	10.8	-8.91	1	2	0	29	352.316	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3844
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 = 3844 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3844&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": "3844"        

    });
</script>

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