ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

155

Analogs

2000780
4212551
5965123
5965188

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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	-0.86	-37.91	3	3	1	45	250.362	3	↓ MOL2 SDF SMILES Flexibase

382

Analogs

5759351

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Popular Name: verine verine

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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)	4.61	1.2	-4.89	1	3	0	46	290.403	6	↓ MOL2 SDF SMILES Flexibase

61703387

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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)	4.36	5.74	-3.38	1	2	0	29	274.282	4	↓ MOL2 SDF SMILES Flexibase

61703388

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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)	4.36	5.89	-3.25	1	2	0	29	274.282	4	↓ MOL2 SDF SMILES Flexibase

61703539

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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)	2.66	6.2	-50.47	3	2	1	37	274.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.88	-2.5	2	2	0	35	273.298	4	↓ MOL2 SDF SMILES Flexibase

61703540

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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)	2.66	6.21	-49.63	3	2	1	37	274.306	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.92	-2.13	2	2	0	35	273.298	4	↓ MOL2 SDF SMILES Flexibase

61703619

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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)	4.91	7.72	-44.91	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	6.9	-1.83	1	2	0	21	287.325	5	↓ MOL2 SDF SMILES Flexibase

61703620

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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)	4.91	7.9	-44.08	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	7.26	-1.67	1	2	0	21	287.325	5	↓ MOL2 SDF SMILES Flexibase

31623096

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Popular Name: LS-17463 LS-17463

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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)	0.70	14.47	-30.77	0	3	1	26	332.508	9	↓ MOL2 SDF SMILES Flexibase

31623097

Analogs

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Popular Name: LS-17463 LS-17463

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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)	0.70	14.47	-32.58	0	3	1	26	332.508	9	↓ MOL2 SDF SMILES Flexibase

32472471

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)	3.34	5.02	-10.01	1	3	0	46	267.394	4	↓ MOL2 SDF SMILES Flexibase

32472475

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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)	3.34	5.27	-12.06	1	3	0	46	267.394	4	↓ MOL2 SDF SMILES Flexibase

32472493

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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)	3.35	5.83	-8.03	1	4	0	49	296.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.52	-38.57	0	4	-1	51	295.428	5	↓ MOL2 SDF SMILES Flexibase

32472496

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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)	3.35	5.74	-10.06	1	4	0	49	296.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.45	-38.95	0	4	-1	51	295.428	5	↓ MOL2 SDF SMILES Flexibase

35498800

Analogs

35498802
35498663
35498665
35498666
35498668

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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	8.77	-41.81	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35498802

Analogs

35498663
35498665
35498666
35498668
35498800

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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	9.06	-40.69	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35499245

Analogs

35499247
35499072
35499076
35499077
35499074

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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)	4.12	7.66	-38.66	2	2	1	26	252.353	4	↓ MOL2 SDF SMILES Flexibase

35499247

Analogs

35499072
35499076
35499077
35499245
35499074

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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)	4.12	7.68	-38.2	2	2	1	26	252.353	4	↓ MOL2 SDF SMILES Flexibase

35501258

Analogs

35501259
35501222
35501223
35501224
35501225

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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)	4.22	7.33	-44.84	2	3	1	35	298.834	5	↓ MOL2 SDF SMILES Flexibase

35501259

Analogs

35501222
35501223
35501224
35501225
35501258

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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)	4.22	7.83	-43.45	2	3	1	35	298.834	5	↓ MOL2 SDF SMILES Flexibase

35501580

Analogs

35501581
35501576
35501577

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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)	5.25	8.9	-47.04	2	1	1	17	273.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	8.07	-2.05	1	1	0	12	272.219	3	↓ MOL2 SDF SMILES Flexibase

35501581

Analogs

35501576
35501577
35501580

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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)	5.25	9.08	-46.33	2	1	1	17	273.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	8.44	-1.7	1	1	0	12	272.219	3	↓ MOL2 SDF SMILES Flexibase

35501947

Analogs

35501948
35501857
35501858
35501859
35501860

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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)	5.25	8.63	-39.69	2	1	1	17	273.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	7.87	-1.09	1	1	0	12	272.219	3	↓ MOL2 SDF SMILES Flexibase

35501948

Analogs

35501857
35501858
35501859
35501860
35501943

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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)	5.25	9.12	-38.35	2	1	1	17	273.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	8.53	-1.17	1	1	0	12	272.219	3	↓ MOL2 SDF SMILES Flexibase

52897779

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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	6.53	-3.86	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52897780

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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	6.31	-3.89	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52897782

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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	6.58	-3.84	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52897784

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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	6.81	-3.93	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52897786

Analogs

41217473
41217475

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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)	3.30	6.34	-3.83	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52897787

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41217473
41217475

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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)	3.30	6.65	-3.88	1	1	0	20	222.303	2	↓ MOL2 SDF SMILES Flexibase

52898064

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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)	4.08	7.86	-40.55	2	1	1	17	222.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	7.06	-2.64	1	1	0	12	221.319	3	↓ MOL2 SDF SMILES Flexibase

52898066

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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)	4.08	8.03	-40.82	2	1	1	17	222.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	7.36	-3.16	1	1	0	12	221.319	3	↓ MOL2 SDF SMILES Flexibase

52898068

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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)	4.46	8.69	-38.11	2	1	1	17	236.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.98	-2.37	1	1	0	12	235.346	4	↓ MOL2 SDF SMILES Flexibase

52898071

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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)	4.46	9.11	-36.96	2	1	1	17	236.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	8.57	-2.24	1	1	0	12	235.346	4	↓ MOL2 SDF SMILES Flexibase

52898322

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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)	1.84	6.94	-46.99	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.67	-2.6	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898324

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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)	1.84	6.7	-46.97	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.45	-2.59	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898326

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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)	1.84	6.98	-46.27	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.7	-2.82	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898328

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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)	1.84	7.21	-46.19	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.92	-2.9	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898330

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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)	4.09	8.64	-41.12	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.66	-2.51	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

52898332

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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)	4.09	8.42	-41.4	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.44	-2.55	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

52898333

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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)	4.09	8.67	-39.86	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.7	-2.69	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

52898335

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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)	4.09	8.9	-39.86	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.93	-2.79	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

52898336

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41216208
41216210

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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)	1.60	6.73	-47.11	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.42	-2.76	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898338

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41216208
41216210

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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)	1.60	7	-46.06	3	1	1	28	222.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.7	-2.91	2	1	0	26	221.319	2	↓ MOL2 SDF SMILES Flexibase

52898340

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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)	3.86	8.43	-40.98	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.47	-2.48	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

52898341

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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)	3.86	8.47	-40.77	2	1	1	17	236.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.8	-2.36	1	1	0	12	235.346	3	↓ MOL2 SDF SMILES Flexibase

53300448

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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)	3.96	7.52	-47.62	3	1	1	28	232.391	2	↓ MOL2 SDF SMILES Flexibase

53300449

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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)	3.96	7.82	-48.18	3	1	1	28	232.391	2	↓ MOL2 SDF SMILES Flexibase

53300451

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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)	3.96	7.82	-48.18	3	1	1	28	232.391	2	↓ MOL2 SDF SMILES Flexibase

53300453

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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)	3.96	8.01	-47.23	3	1	1	28	232.391	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 131
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 = 131 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=131&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": "131"        

    });
</script>

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