ZINC 12

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)	3.43	5	-51.35	3	2	1	37	274.287	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.67	-4.09	2	2	0	35	273.279	4	↓ MOL2 SDF SMILES Flexibase

61703506

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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)	3.43	5	-51.38	3	2	1	37	274.287	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.67	-4.25	2	2	0	35	273.279	4	↓ MOL2 SDF SMILES Flexibase

61703571

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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)	3.81	6.78	-44.76	2	2	1	26	288.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.68	-3.03	1	2	0	21	287.306	5	↓ MOL2 SDF SMILES Flexibase

61703572

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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)	3.81	6.8	-44.83	2	2	1	26	288.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.72	-2.97	1	2	0	21	287.306	5	↓ MOL2 SDF SMILES Flexibase

61703573

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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)	4.18	7.63	-42.69	2	2	1	26	302.341	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.68	-2.87	1	2	0	21	301.333	6	↓ MOL2 SDF SMILES Flexibase

61703574

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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)	4.18	7.62	-42.79	2	2	1	26	302.341	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.56	-3.51	1	2	0	21	301.333	6	↓ MOL2 SDF SMILES Flexibase

61703575

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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)	4.69	8.39	-43.53	2	2	1	26	316.368	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	7.43	-2.79	1	2	0	21	315.36	7	↓ MOL2 SDF SMILES Flexibase

61703576

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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)	4.69	8.39	-43.55	2	2	1	26	316.368	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	7.31	-3.43	1	2	0	21	315.36	7	↓ MOL2 SDF SMILES Flexibase

35497438

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35497440

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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)	4.72	9.38	-37.27	2	1	1	17	345.713	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	9.2	-2.96	1	1	0	12	344.705	3	↓ MOL2 SDF SMILES Flexibase

35497440

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35497438

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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)	4.72	9.3	-37.32	2	1	1	17	345.713	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	7.56	-2.13	1	1	0	12	344.705	3	↓ MOL2 SDF SMILES Flexibase

35497446

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35497448

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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)	4.21	9.04	-43.66	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.28	-3.23	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497448

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35497446

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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)	4.21	9.29	-44.21	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.26	-3.27	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497457

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35497459

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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)	3.87	8.39	-41.88	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.89	-6.83	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497459

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35497457

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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)	3.87	7.91	-40.94	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.07	-6.08	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497460

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35497462

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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)	3.90	7.94	-43.65	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.18	-6.08	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497462

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35497460

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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	8.18	-44.03	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.15	-6.14	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497464

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35497466

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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)	3.92	7.94	-43.72	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.18	-6.05	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497466

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35497464

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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)	3.92	8.18	-44.05	2	2	1	26	298.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.15	-6.07	1	2	0	21	297.37	5	↓ MOL2 SDF SMILES Flexibase

35497476

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35497477

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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)	4.59	9.27	-41.41	2	1	1	17	301.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.09	-3.67	1	1	0	12	300.254	3	↓ MOL2 SDF SMILES Flexibase

35497477

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35497476

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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)	4.59	9.2	-40.73	2	1	1	17	301.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.45	-1.7	1	1	0	12	300.254	3	↓ MOL2 SDF SMILES Flexibase

35497479

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35497480
35497885
35497887

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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)	3.94	8.76	-38.01	2	1	1	17	266.817	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.58	-4.27	1	1	0	12	265.809	3	↓ MOL2 SDF SMILES Flexibase

35497480

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35497885
35497887
35497479

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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)	3.94	8.69	-37.49	2	1	1	17	266.817	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	6.94	-2.5	1	1	0	12	265.809	3	↓ MOL2 SDF SMILES Flexibase

35497482

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35497484
35497579
35497581
35497855
35497857

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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)	3.31	8.36	-38.63	2	1	1	17	232.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.59	-3.46	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

35497484

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35497579
35497581
35497855
35497857
42890852

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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)	3.31	8.6	-39.01	2	1	1	17	232.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.58	-3.46	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

35497524

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35497525

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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)	4.36	9.45	-41.89	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.69	-2.83	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497525

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35497524

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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)	4.36	9.7	-42.18	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.67	-2.7	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497527

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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)	4.39	9.46	-42.88	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.7	-3.16	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497528

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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)	4.39	9.71	-43.28	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.68	-3.05	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497561

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35497563

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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)	4.20	9.36	-45.57	2	1	1	17	300.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.59	-4.07	1	1	0	12	299.361	4	↓ MOL2 SDF SMILES Flexibase

35497563

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35497561

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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)	4.20	9.61	-46.06	2	1	1	17	300.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.58	-3.93	1	1	0	12	299.361	4	↓ MOL2 SDF SMILES Flexibase

35497565

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35497566

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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)	4.21	9.09	-42.88	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.9	-4.36	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497566

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35497565

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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)	4.21	8.97	-43.57	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.25	-2.7	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497568

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35497570

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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)	4.09	8.98	-42.02	2	1	1	17	311.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.22	-3.08	1	1	0	12	310.26	3	↓ MOL2 SDF SMILES Flexibase

35497570

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35497568

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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)	4.09	9.22	-42.32	2	1	1	17	311.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.19	-2.94	1	1	0	12	310.26	3	↓ MOL2 SDF SMILES Flexibase

35497572

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35497573

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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)	4.21	9.09	-38.51	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.9	-3.51	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497573

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35497572

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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)	4.21	8.97	-39.57	2	1	1	17	329.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.24	-2.77	1	1	0	12	328.25	3	↓ MOL2 SDF SMILES Flexibase

35497575

Analogs

35497577

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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)	4.34	9.19	-37.23	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.37	-2.44	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497577

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35497575

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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)	4.34	9.2	-36.82	2	1	1	17	358.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.47	-2.4	1	1	0	12	357.26	3	↓ MOL2 SDF SMILES Flexibase

35497579

Analogs

35497581
35497855
35497857
35497482
35497484

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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	10.04	-39.17	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.02	-3.3	1	1	0	12	259.418	4	↓ MOL2 SDF SMILES Flexibase

35497581

Analogs

35497855
35497857
42890852
42890857
35497482

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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	9.8	-38.76	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.02	-3.23	1	1	0	12	259.418	4	↓ MOL2 SDF SMILES Flexibase

35497583

Analogs

35497584
35497812
35497814

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.82	10.29	-38.69	2	1	1	17	274.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	9.52	-3.13	1	1	0	12	273.445	4	↓ MOL2 SDF SMILES Flexibase

35497584

Analogs

35497812
35497814
35497583

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.82	10.53	-39.1	2	1	1	17	274.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	9.51	-3.19	1	1	0	12	273.445	4	↓ MOL2 SDF SMILES Flexibase

35497586

Analogs

35497588
35497647
35497649
35497766
35497768

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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)	4.13	9.5	-37.76	2	1	1	17	260.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.76	-2.67	1	1	0	12	259.418	3	↓ MOL2 SDF SMILES Flexibase

35497588

Analogs

35497647
35497649
35497766
35497768
35497796

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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)	4.13	9.48	-36.78	2	1	1	17	260.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.42	-2.75	1	1	0	12	259.418	3	↓ MOL2 SDF SMILES Flexibase

35497593

Analogs

35497595

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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	8.99	-38.7	2	1	1	17	284.807	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	8.8	-3.62	1	1	0	12	283.799	3	↓ MOL2 SDF SMILES Flexibase

35497595

Analogs

35497593

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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	8.87	-39.72	2	1	1	17	284.807	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	8.14	-2.78	1	1	0	12	283.799	3	↓ MOL2 SDF SMILES Flexibase

35497597

Analogs

35497599

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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)	3.74	8.66	-42.15	2	2	1	26	276.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.63	-4.76	1	2	0	21	275.417	4	↓ MOL2 SDF SMILES Flexibase

35497599

Analogs

35497597

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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)	3.74	8.42	-41.72	2	2	1	26	276.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.63	-4.67	1	2	0	21	275.417	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8129
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 = 8129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8129&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": "8129"        

    });
</script>

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