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ZINC Item

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44824744

Analogs

45257736
45257777
44290514
20962275

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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)	4.06	9.39	-8.32	0	3	0	44	304.459	8	↓ MOL2 SDF SMILES Flexibase

44824745

Analogs

45257736

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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)	2.36	7.77	-11.38	0	3	0	44	248.351	5	↓ MOL2 SDF SMILES Flexibase

44824746

Analogs

45257736

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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)	2.36	7.84	-7.51	0	3	0	44	248.351	5	↓ MOL2 SDF SMILES Flexibase

44824747

Analogs

45257736
45257777
44290514
33000379
33000384

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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)	2.92	8.55	-11.35	0	3	0	44	262.378	6	↓ MOL2 SDF SMILES Flexibase

44824748

Analogs

45257736
45257777
44290514
33000379
33000384

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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)	2.92	8.61	-7.39	0	3	0	44	262.378	6	↓ MOL2 SDF SMILES Flexibase

44824749

Analogs

45257736

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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)	3.36	8.04	-12.86	0	3	0	44	262.378	5	↓ MOL2 SDF SMILES Flexibase

44824750

Analogs

45257736

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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)	3.36	8.24	-6.88	0	3	0	44	262.378	5	↓ MOL2 SDF SMILES Flexibase

44824751

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)	1.86	7	-13.6	0	3	0	44	234.324	4	↓ MOL2 SDF SMILES Flexibase

44824752

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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)	1.86	6.8	-13.59	0	3	0	44	234.324	4	↓ MOL2 SDF SMILES Flexibase

52834716

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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)	1.01	4.99	-6.49	3	4	0	62	211.29	4	↓ MOL2 SDF SMILES Flexibase

53342782

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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)	1.43	4.51	-37.67	2	3	1	29	255.407	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.16	-2.75	1	3	0	24	254.399	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	6.57	-110.59	3	3	2	30	256.415	9	↓ MOL2 SDF SMILES Flexibase

36101271

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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)	2.31	6.99	-36.6	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.68	-5.44	1	3	0	33	283.437	8	↓ MOL2 SDF SMILES Flexibase

36101274

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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)	2.31	7.06	-34.57	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.11	-5.13	1	3	0	33	283.437	8	↓ MOL2 SDF SMILES Flexibase

36101283

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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)	3.02	7.67	-32.59	2	2	1	25	254.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.82	-3.22	1	2	0	23	253.411	7	↓ MOL2 SDF SMILES Flexibase

36101286

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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)	3.02	7.58	-34.33	2	2	1	25	254.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.27	-3.52	1	2	0	23	253.411	7	↓ MOL2 SDF SMILES Flexibase

36101297

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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	6.89	-32.24	2	2	1	25	240.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.05	-3.34	1	2	0	23	239.384	6	↓ MOL2 SDF SMILES Flexibase

36101299

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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	6.81	-33.98	2	2	1	25	240.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.5	-3.59	1	2	0	23	239.384	6	↓ MOL2 SDF SMILES Flexibase

36101302

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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)	3.01	8.17	-35.34	2	2	1	25	266.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.83	-3.63	1	2	0	23	265.422	8	↓ MOL2 SDF SMILES Flexibase

36101304

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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)	3.01	8.22	-33.5	2	2	1	25	266.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.3	-3.36	1	2	0	23	265.422	8	↓ MOL2 SDF SMILES Flexibase

36101306

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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)	1.96	6.01	-31.73	2	2	1	25	226.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.69	-5.01	1	2	0	23	225.357	5	↓ MOL2 SDF SMILES Flexibase

36101308

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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)	1.96	6.06	-29.72	2	2	1	25	226.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.13	-3.65	1	2	0	23	225.357	5	↓ MOL2 SDF SMILES Flexibase

36101311

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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)	2.75	7.37	-36.47	2	3	1	34	298.472	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.06	-5.34	1	3	0	33	297.464	8	↓ MOL2 SDF SMILES Flexibase

36101313

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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)	2.75	7.45	-34.49	2	3	1	34	298.472	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.49	-5.03	1	3	0	33	297.464	8	↓ MOL2 SDF SMILES Flexibase

36101316

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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)	2.21	6.81	-37.13	2	3	1	34	282.429	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.5	-5.84	1	3	0	33	281.421	9	↓ MOL2 SDF SMILES Flexibase

36101319

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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)	2.21	6.88	-35.24	2	3	1	34	282.429	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.93	-5.5	1	3	0	33	281.421	9	↓ MOL2 SDF SMILES Flexibase

36101320

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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)	2.57	8.77	-37.83	2	4	1	51	312.455	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.89	-6.93	1	4	0	50	311.447	10	↓ MOL2 SDF SMILES Flexibase

36101322

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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)	2.57	8.67	-39.46	2	4	1	51	312.455	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.38	-7.14	1	4	0	50	311.447	10	↓ MOL2 SDF SMILES Flexibase

36101324

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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)	1.73	6.78	-39.81	2	3	1	34	280.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.47	-7.9	1	3	0	33	279.405	8	↓ MOL2 SDF SMILES Flexibase

36101325

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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)	1.73	6.85	-37.78	2	3	1	34	280.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.9	-7.63	1	3	0	33	279.405	8	↓ MOL2 SDF SMILES Flexibase

36103432

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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)	2.08	6.25	-34.66	2	3	1	34	270.418	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.36	-5.04	1	3	0	33	269.41	8	↓ MOL2 SDF SMILES Flexibase

36103433

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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)	2.08	6.27	-36.95	2	3	1	34	270.418	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.85	-5.7	1	3	0	33	269.41	8	↓ MOL2 SDF SMILES Flexibase

36103444

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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)	2.47	6.99	-34.48	2	3	1	34	284.445	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.11	-4.91	1	3	0	33	283.437	9	↓ MOL2 SDF SMILES Flexibase

36103445

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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)	2.47	7.02	-36.71	2	3	1	34	284.445	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.6	-5.53	1	3	0	33	283.437	9	↓ MOL2 SDF SMILES Flexibase

36103451

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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	6.06	-32.32	2	2	1	25	226.365	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.22	-3.01	1	2	0	23	225.357	6	↓ MOL2 SDF SMILES Flexibase

36103452

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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	6.12	-34.02	2	2	1	25	226.365	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.69	-3.56	1	2	0	23	225.357	6	↓ MOL2 SDF SMILES Flexibase

36103453

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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)	2.78	7.01	-34.81	2	2	1	25	252.403	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.92	-3.74	1	2	0	23	251.395	8	↓ MOL2 SDF SMILES Flexibase

36103455

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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)	2.78	7.31	-35.45	2	2	1	25	252.403	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5	-3.49	1	2	0	23	251.395	8	↓ MOL2 SDF SMILES Flexibase

36103457

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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)	1.51	6.04	-37.86	2	3	1	34	266.386	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.16	-7.59	1	3	0	33	265.378	8	↓ MOL2 SDF SMILES Flexibase

36103458

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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)	1.51	6.07	-40.24	2	3	1	34	266.386	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.65	-8.25	1	3	0	33	265.378	8	↓ MOL2 SDF SMILES Flexibase

53445745

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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)	2.88	6.91	-39.55	2	2	1	20	253.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.56	-1.97	1	2	0	15	252.427	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.97	-114.03	3	2	2	21	254.443	9	↓ MOL2 SDF SMILES Flexibase

53445748

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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)	2.10	5.15	-36.19	2	3	1	29	269.434	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.92	-3.28	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.5	-113.55	3	3	2	30	270.442	9	↓ MOL2 SDF SMILES Flexibase

53445750

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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)	2.10	5.14	-37.25	2	3	1	29	269.434	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.92	-2.78	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.5	-113.24	3	3	2	30	270.442	9	↓ MOL2 SDF SMILES Flexibase

53445766

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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)	3.56	7.47	-37.53	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.44	-1.73	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.54	-112.84	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53445768

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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)	3.56	7.51	-37.46	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.34	-1.83	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.86	-115.9	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53445770

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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)	3.09	7.41	-40.2	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.06	-1.92	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.47	-115.58	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53445772

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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)	1.70	5.2	-41.95	2	3	1	29	269.434	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.85	-3.41	1	3	0	24	268.426	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	7.26	-116.84	3	3	2	30	270.442	10	↓ MOL2 SDF SMILES Flexibase

53445774

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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	7.34	-37.21	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.12	-2.02	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	9.37	-112.96	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53445789

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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)	2.08	5.94	-38.51	2	2	1	20	237.392	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.56	-2.06	1	2	0	15	236.384	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.99	-112.68	3	2	2	21	238.4	8	↓ MOL2 SDF SMILES Flexibase

53445812

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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)	1.80	5.49	-37.8	2	3	1	29	269.434	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.13	-2.64	1	3	0	24	268.426	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	7.55	-110.93	3	3	2	30	270.442	10	↓ MOL2 SDF SMILES Flexibase

53445817

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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)	3.36	8.2	-40.54	2	2	1	20	281.489	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.84	-1.83	1	2	0	15	280.481	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.26	-115.91	3	2	2	21	282.497	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9285
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 = 9285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9285&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": "9285"        

    });
</script>

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