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)	2.29	4.23	-13.29	2	8	0	81	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.15	-12.04	2	8	0	84	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.21	-93.97	4	8	2	87	469.508	8	↓ MOL2 SDF SMILES Flexibase

13425248

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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)	2.29	4.97	-13.05	2	8	0	81	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.84	-12.56	2	8	0	84	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.84	-92.74	4	8	2	87	469.508	8	↓ MOL2 SDF SMILES Flexibase

13425249

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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)	2.29	4.97	-13.06	2	8	0	81	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.84	-12.45	2	8	0	84	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.83	-92.63	4	8	2	87	469.508	8	↓ MOL2 SDF SMILES Flexibase

13425250

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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)	2.29	4.23	-13.23	2	8	0	81	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.61	-15.23	2	8	0	84	467.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.19	-94.01	4	8	2	87	469.508	8	↓ MOL2 SDF SMILES Flexibase

13425299

Analogs

647401
4164398
4164399

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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)	4.33	10.01	-33.19	2	5	1	55	407.46	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.15	10	-11.44	1	5	0	50	406.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	9.06	-8.08	1	5	0	53	406.452	3	↓ MOL2 SDF SMILES Flexibase

13425300

Analogs

647401
4164398
4164399

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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)	4.33	9.94	-35.19	2	5	1	55	407.46	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.15	10.07	-10.44	1	5	0	50	406.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	8.99	-7.28	1	5	0	53	406.452	3	↓ MOL2 SDF SMILES Flexibase

13425301

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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)	5.50	12.2	-33.88	2	5	1	55	447.525	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	11.31	-8.67	1	5	0	53	446.517	3	↓ MOL2 SDF SMILES Flexibase

13425302

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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)	5.50	11.97	-33.78	2	5	1	55	447.525	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	11.08	-8.62	1	5	0	53	446.517	3	↓ MOL2 SDF SMILES Flexibase

13425303

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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)	5.50	11.54	-32.35	2	5	1	55	447.525	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	10.59	-7.35	1	5	0	53	446.517	3	↓ MOL2 SDF SMILES Flexibase

13425304

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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)	5.50	11.31	-32.28	2	5	1	55	447.525	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	10.37	-7.34	1	5	0	53	446.517	3	↓ MOL2 SDF SMILES Flexibase

13425305

Analogs

647401
4164398
4164399

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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)	4.66	10.44	-34.27	2	5	1	55	421.487	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.48	10.62	-10.42	1	5	0	50	420.479	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	9.49	-6.8	1	5	0	53	420.479	3	↓ MOL2 SDF SMILES Flexibase

13798923

Analogs

34855211
34855212
34855213
34855214
12850748

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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)	5.08	8.35	-8	1	6	0	63	470.923	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	9.3	-32.64	2	6	1	64	471.931	4	↓ MOL2 SDF SMILES Flexibase

13798928

Analogs

12850748

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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)	5.08	9.08	-8.53	1	6	0	63	470.923	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	9.98	-33.43	2	6	1	64	471.931	4	↓ MOL2 SDF SMILES Flexibase

13798932

Analogs

34855211
34855212
34855213
34855214
12850748

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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)	5.08	8.84	-9.12	1	6	0	63	470.923	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	9.33	-33.28	2	6	1	64	471.931	4	↓ MOL2 SDF SMILES Flexibase

13799818

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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	7.71	-9.94	1	7	0	72	486.922	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	8.66	-36.58	2	7	1	73	487.93	5	↓ MOL2 SDF SMILES Flexibase

13799821

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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	8.44	-10.53	1	7	0	72	486.922	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	9.34	-37.46	2	7	1	73	487.93	5	↓ MOL2 SDF SMILES Flexibase

2783535

Analogs

2766652
2766650
2766651

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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)	2.98	7.46	-33.13	2	3	1	35	268.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.55	-8.82	1	3	0	33	267.254	2	↓ MOL2 SDF SMILES Flexibase

2783536

Analogs

2766652
2766650
2766651

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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)	2.98	7.34	-33.58	2	3	1	35	268.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.44	-8.91	1	3	0	33	267.254	2	↓ MOL2 SDF SMILES Flexibase

2783537

Analogs

2766652
2766650
2766651

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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)	2.98	7.3	-33.35	2	3	1	35	268.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.39	-12.78	1	3	0	33	267.254	2	↓ MOL2 SDF SMILES Flexibase

2783538

Analogs

2766652
2766650
2766651

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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)	2.98	7.49	-33.55	2	3	1	35	268.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.58	-11.15	1	3	0	33	267.254	2	↓ MOL2 SDF SMILES Flexibase

2784457

Analogs

2783903
2783902
2783901
2783900

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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	8.07	-31.82	2	3	1	35	282.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.17	-10.57	1	3	0	33	281.281	2	↓ MOL2 SDF SMILES Flexibase

2784458

Analogs

2783903
2783902
2783901
2783900

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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	7.86	-31.32	2	3	1	35	282.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.97	-12.03	1	3	0	33	281.281	2	↓ MOL2 SDF SMILES Flexibase

2784459

Analogs

2783903
2783902
2783901
2783900

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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	7.92	-31.28	2	3	1	35	282.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.02	-7.88	1	3	0	33	281.281	2	↓ MOL2 SDF SMILES Flexibase

2784460

Analogs

2783903
2783902
2783901
2783900

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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	8.04	-30.92	2	3	1	35	282.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.14	-7.83	1	3	0	33	281.281	2	↓ MOL2 SDF SMILES Flexibase

2784540

Analogs

2784541
2784542
2784543

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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)	2.46	6.58	-35.43	2	5	1	53	310.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.68	-12.16	1	5	0	52	309.316	4	↓ MOL2 SDF SMILES Flexibase

2784541

Analogs

2784542
2784543
2784540

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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)	2.46	6.47	-35.91	2	5	1	53	310.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.57	-12.23	1	5	0	52	309.316	4	↓ MOL2 SDF SMILES Flexibase

2784542

Analogs

2784543
2784540
2784541

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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)	2.46	6.42	-35.7	2	5	1	53	310.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.52	-16.02	1	5	0	52	309.316	4	↓ MOL2 SDF SMILES Flexibase

2784543

Analogs

2784540
2784541
2784542

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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)	2.46	6.61	-35.57	2	5	1	53	310.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.71	-14.22	1	5	0	52	309.316	4	↓ MOL2 SDF SMILES Flexibase

2791381

Analogs

2791382
2791383
2791384

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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)	4.95	13.6	-51.83	3	6	1	68	491.95	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.79	-41.85	1	6	-1	64	489.934	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	13.23	-53.79	2	6	0	65	490.942	5	↓ MOL2 SDF SMILES Flexibase

2791382

Analogs

2791383
2791384
2791381

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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)	4.95	12.94	-50.35	3	6	1	68	491.95	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.56	-41.28	1	6	-1	64	489.934	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.59	-54.23	2	6	0	65	490.942	5	↓ MOL2 SDF SMILES Flexibase

2791383

Analogs

2791384
2791381
2791382

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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)	4.95	12.94	-50.64	3	6	1	68	491.95	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.09	-41.38	1	6	-1	64	489.934	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.59	-53.34	2	6	0	65	490.942	5	↓ MOL2 SDF SMILES Flexibase

2791384

Analogs

2791381
2791382
2791383

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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)	4.95	13.59	-51.68	3	6	1	68	491.95	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	12.79	-42.23	1	6	-1	64	489.934	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	13.23	-54.16	2	6	0	65	490.942	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114990
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 = 114990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114990&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": "114990"        

    });
</script>

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