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)	0.92	2.97	-46.55	3	3	1	53	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	2.56	-4.87	2	3	0	52	177.251	2	↓ MOL2 SDF SMILES Flexibase

54791169

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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)	1.30	4.84	-41.08	2	3	1	42	192.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	3.4	-4.52	1	3	0	38	191.278	3	↓ MOL2 SDF SMILES Flexibase

54791294

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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)	1.67	5.7	-40.22	2	3	1	42	206.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.33	-4.36	1	3	0	38	205.305	4	↓ MOL2 SDF SMILES Flexibase

54791499

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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)	2.18	6.45	-40.99	2	3	1	42	220.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.09	-4.2	1	3	0	38	219.332	5	↓ MOL2 SDF SMILES Flexibase

54791712

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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)	1.97	6.23	-38.82	2	3	1	42	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.03	-4.15	1	3	0	38	219.332	4	↓ MOL2 SDF SMILES Flexibase

54792124

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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)	2.48	6.66	-36.64	2	3	1	42	234.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.42	-4.01	1	3	0	38	233.359	4	↓ MOL2 SDF SMILES Flexibase

54792330

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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)	2.42	7.15	-40.83	2	3	1	42	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.93	-4.01	1	3	0	38	233.359	5	↓ MOL2 SDF SMILES Flexibase

54792550

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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)	1.28	4.84	-41.38	2	4	1	52	236.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.48	-6	1	4	0	47	235.331	6	↓ MOL2 SDF SMILES Flexibase

54792767

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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)	1.31	5.55	-47.85	0	4	-1	66	191.21	2	↓ MOL2 SDF SMILES Flexibase

54792994

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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)	1.08	2.42	-5.9	1	3	0	46	178.235	2	↓ MOL2 SDF SMILES Flexibase

54793272

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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)	2.31	6.19	-5.73	0	2	0	26	196.681	2	↓ MOL2 SDF SMILES Flexibase

54830274

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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)	1.52	3.03	-6.19	1	3	0	46	192.262	2	↓ MOL2 SDF SMILES Flexibase

54830552

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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)	1.97	5.32	-12.06	0	3	0	43	190.246	2	↓ MOL2 SDF SMILES Flexibase

54830739

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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)	1.36	3.57	-46.55	3	3	1	53	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	3.16	-5.07	2	3	0	52	191.278	2	↓ MOL2 SDF SMILES Flexibase

54830949

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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)	1.74	5.44	-41.01	2	3	1	42	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4	-5.81	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase

54831183

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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)	2.11	6.3	-40.13	2	3	1	42	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.93	-4.5	1	3	0	38	219.332	4	↓ MOL2 SDF SMILES Flexibase

54831411

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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)	2.62	7.05	-40.95	2	3	1	42	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.69	-4.36	1	3	0	38	233.359	5	↓ MOL2 SDF SMILES Flexibase

54831652

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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)	2.41	6.83	-38.68	2	3	1	42	234.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	5.6	-5.52	1	3	0	38	233.359	4	↓ MOL2 SDF SMILES Flexibase

54832146

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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)	2.92	7.25	-36.42	2	3	1	42	248.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.02	-5.23	1	3	0	38	247.386	4	↓ MOL2 SDF SMILES Flexibase

54832366

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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)	2.86	7.74	-40.97	2	3	1	42	248.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.52	-5.26	1	3	0	38	247.386	5	↓ MOL2 SDF SMILES Flexibase

54832597

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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)	1.72	5.43	-41.32	2	4	1	52	250.366	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	4.01	-8.02	1	4	0	47	249.358	6	↓ MOL2 SDF SMILES Flexibase

54832755

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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)	1.75	6.16	-49.51	0	4	-1	66	205.237	2	↓ MOL2 SDF SMILES Flexibase

54833096

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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)	2.75	6.79	-5.74	0	2	0	26	210.708	2	↓ MOL2 SDF SMILES Flexibase

54833615

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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)	0.72	3.72	-48.51	3	3	1	53	192.286	3	↓ MOL2 SDF SMILES Flexibase

54833855

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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)	1.16	4.37	-47.24	3	3	1	53	206.313	3	↓ MOL2 SDF SMILES Flexibase

54834216

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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)	1.12	4.47	-39.18	3	3	1	53	206.313	3	↓ MOL2 SDF SMILES Flexibase

54834219

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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)	1.12	4.43	-45.54	3	3	1	53	206.313	3	↓ MOL2 SDF SMILES Flexibase

54834744

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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)	1.66	5.28	-38.95	3	3	1	53	220.34	4	↓ MOL2 SDF SMILES Flexibase

54834747

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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)	1.66	5.24	-45.41	3	3	1	53	220.34	4	↓ MOL2 SDF SMILES Flexibase

54835287

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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)	1.56	5.01	-41.13	3	3	1	53	220.34	3	↓ MOL2 SDF SMILES Flexibase

54835290

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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)	1.56	5.73	-37.53	3	3	1	53	220.34	3	↓ MOL2 SDF SMILES Flexibase

54835774

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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	6.54	-37.38	3	3	1	53	234.367	4	↓ MOL2 SDF SMILES Flexibase

54835777

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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	5.82	-41.14	3	3	1	53	234.367	4	↓ MOL2 SDF SMILES Flexibase

54836109

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43557896

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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)	1.66	6.81	-44.42	0	4	-1	66	219.264	2	↓ MOL2 SDF SMILES Flexibase

54836378

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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)	1.59	5.55	-51.19	3	3	1	53	234.367	4	↓ MOL2 SDF SMILES Flexibase

54836590

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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)	1.07	4.76	-53.52	3	3	1	53	220.34	3	↓ MOL2 SDF SMILES Flexibase

54836800

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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)	1.27	3.97	-51.13	3	3	1	53	206.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.57	-5.83	2	3	0	52	205.305	2	↓ MOL2 SDF SMILES Flexibase

54837344

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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)	2.57	7.43	-46.41	2	3	1	42	248.394	5	↓ MOL2 SDF SMILES Flexibase

54837511

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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)	2.60	8.24	-46.1	2	3	1	42	262.421	6	↓ MOL2 SDF SMILES Flexibase

54837625

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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)	3.10	8.99	-47.08	2	3	1	42	276.448	7	↓ MOL2 SDF SMILES Flexibase

54837698

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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)	3.24	8.81	-44.73	2	3	1	42	276.448	6	↓ MOL2 SDF SMILES Flexibase

54837837

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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)	3.76	9.23	-43.44	2	3	1	42	290.475	6	↓ MOL2 SDF SMILES Flexibase

54837880

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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)	3.34	9.72	-47.04	2	3	1	42	290.475	7	↓ MOL2 SDF SMILES Flexibase

54837927

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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	7.42	-46.32	2	4	1	52	292.447	8	↓ MOL2 SDF SMILES Flexibase

54837994

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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)	2.05	6.64	-48.38	2	3	1	42	234.367	4	↓ MOL2 SDF SMILES Flexibase

54838181

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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	7.46	-47.55	2	3	1	42	248.394	5	↓ MOL2 SDF SMILES Flexibase

54853737

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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)	2.58	8.21	-48.66	2	3	1	42	262.421	6	↓ MOL2 SDF SMILES Flexibase

54853795

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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)	2.73	8.01	-46.16	2	3	1	42	262.421	5	↓ MOL2 SDF SMILES Flexibase

54853908

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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)	3.24	8.44	-45	2	3	1	42	276.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 154675
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 = 154675 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154675&filter.purchasability=annotated

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<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": "154675"        

    });
</script>

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