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ZINC Item

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176

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1999569

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Popular Name: arol arol

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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)	4.10	-0.46	-7.07	1	2	0	33	258.704	2	↓ MOL2 SDF SMILES Flexibase

35630486

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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)	4.52	8.08	-46.25	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.74	-6.69	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630487

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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)	4.52	8.04	-45.45	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.7	-5.96	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630488

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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)	4.52	8.08	-50.27	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.74	-6.87	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630489

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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)	4.52	8.04	-49.23	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.7	-5.7	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630490

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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)	4.52	8.16	-54.9	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.82	-7.31	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630491

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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)	4.52	8.17	-54.55	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.84	-7.96	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630492

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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)	5.09	9.1	-44.77	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	8.75	-6.95	2	2	0	39	279.383	2	↓ MOL2 SDF SMILES Flexibase

35630493

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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)	5.09	9.12	-42.99	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	8.72	-5.66	2	2	0	39	279.383	2	↓ MOL2 SDF SMILES Flexibase

35630496

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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)	5.09	9.13	-43.23	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	8.78	-6.61	2	2	0	39	279.383	2	↓ MOL2 SDF SMILES Flexibase

35630497

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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)	5.09	9.09	-44.58	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	8.75	-6.56	2	2	0	39	279.383	2	↓ MOL2 SDF SMILES Flexibase

35630498

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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)	4.67	8.43	-44.87	3	2	1	41	266.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	8.21	-5.55	2	2	0	39	265.356	2	↓ MOL2 SDF SMILES Flexibase

35630499

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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)	4.67	8.45	-43.07	3	2	1	41	266.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	8.1	-6.55	2	2	0	39	265.356	2	↓ MOL2 SDF SMILES Flexibase

35630500

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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)	5.18	9.48	-44.76	3	2	1	41	280.391	3	↓ MOL2 SDF SMILES Flexibase

35630501

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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)	5.18	9.49	-44.54	3	2	1	41	280.391	3	↓ MOL2 SDF SMILES Flexibase

35630504

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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)	5.55	8.96	-50.99	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	8.66	-6.59	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630505

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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)	5.55	8.86	-47.62	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	9.14	-6.2	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630506

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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)	5.55	8.97	-46.07	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	8.65	-6.54	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630507

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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)	5.55	8.87	-43.89	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	8.52	-5.26	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630508

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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)	5.09	9.24	-44.53	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase

35630509

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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)	5.09	9.25	-44.36	3	2	1	41	280.391	2	↓ MOL2 SDF SMILES Flexibase

35630510

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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)	4.92	8.55	-47.87	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.21	-5.76	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630511

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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)	4.92	8.56	-47.55	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.22	-6.28	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630512

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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)	4.30	7.33	-46.07	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	6.99	-7.27	2	3	0	48	281.355	3	↓ MOL2 SDF SMILES Flexibase

35630513

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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)	4.30	7.34	-45.78	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7	-7.7	2	3	0	48	281.355	3	↓ MOL2 SDF SMILES Flexibase

35630516

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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)	4.32	7.34	-47.76	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase

35630517

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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)	4.32	7.34	-47.42	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase

35630518

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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)	5.55	9	-52.15	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	8.67	-6.06	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630519

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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)	5.55	9.02	-51.85	3	2	1	41	321.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	8.68	-6.59	2	2	0	39	320.219	2	↓ MOL2 SDF SMILES Flexibase

35630520

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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)	5.03	8.53	-47.28	3	2	1	41	331.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	8.21	-8.13	2	2	0	39	330.225	2	↓ MOL2 SDF SMILES Flexibase

35630521

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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)	5.03	8.35	-44.33	3	2	1	41	331.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	8.04	-5.97	2	2	0	39	330.225	2	↓ MOL2 SDF SMILES Flexibase

35630522

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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)	4.43	8.1	-50.18	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.77	-6.78	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630523

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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)	4.43	8.12	-49.91	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.78	-7.35	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630524

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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	8.01	-45.53	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	7.68	-7.32	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630525

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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	7.97	-44.63	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	7.63	-6.44	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630534

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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)	4.41	8.1	-48.88	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.77	-6.33	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630535

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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)	4.41	8.12	-48.52	3	2	1	41	270.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.78	-6.79	2	2	0	39	269.319	2	↓ MOL2 SDF SMILES Flexibase

35630536

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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)	4.50	8.17	-37.21	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	7.83	-8.07	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630537

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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)	4.50	8.11	-36.94	3	2	1	41	288.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	7.78	-7.48	2	2	0	39	287.309	2	↓ MOL2 SDF SMILES Flexibase

35630538

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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)	4.02	8.42	-56.59	3	3	1	65	277.347	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.08	-9.5	2	3	0	63	276.339	2	↓ MOL2 SDF SMILES Flexibase

35630539

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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)	4.02	8.43	-56.31	3	3	1	65	277.347	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.1	-8.83	2	3	0	63	276.339	2	↓ MOL2 SDF SMILES Flexibase

35630540

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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)	4.27	7.55	-43.23	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.22	-6.98	2	3	0	48	281.355	3	↓ MOL2 SDF SMILES Flexibase

35630541

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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)	4.27	7.59	-42.47	3	3	1	50	282.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.25	-7.66	2	3	0	48	281.355	3	↓ MOL2 SDF SMILES Flexibase

35630542

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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)	4.89	8.45	-47.55	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	8.15	-7.54	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630543

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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)	4.89	8.35	-43.97	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	8.62	-6.79	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630544

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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)	4.94	8.56	-49.19	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	8.22	-6.73	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630545

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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)	4.94	8.57	-48.93	3	2	1	41	286.782	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	8.24	-6.18	2	2	0	39	285.774	2	↓ MOL2 SDF SMILES Flexibase

35630546

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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)	4.71	8.71	-44.72	3	2	1	41	266.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	8.38	-6.78	2	2	0	39	265.356	2	↓ MOL2 SDF SMILES Flexibase

35630547

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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)	4.71	8.73	-44.46	3	2	1	41	266.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	8.39	-6.39	2	2	0	39	265.356	2	↓ MOL2 SDF SMILES Flexibase

35630548

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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)	5.05	8.65	-47.97	3	2	1	41	331.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	8.32	-5.69	2	2	0	39	330.225	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144
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 = 144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144&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": "144"        

    });
</script>

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