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ZINC Item

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62862295

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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)	0.91	4.55	-96.83	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.39	-37.82	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62862296

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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)	0.91	4.55	-103.98	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.39	-39.01	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62862297

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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)	0.91	4.56	-96.49	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.49	-37.16	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62862298

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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)	0.91	4.56	-104.83	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.48	-35.12	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62862299

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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)	0.57	4.1	-96.56	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	2.87	-37.49	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62862300

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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)	0.57	4.11	-96.6	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	2.85	-37.79	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62862301

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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)	0.57	4.11	-96.71	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	2.96	-36.99	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62862302

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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)	0.57	4.11	-96.62	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	2.95	-37.01	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62862303

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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)	1.47	5.32	-99.02	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.16	-38.45	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62862304

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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)	1.47	5.31	-105.62	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.16	-39.18	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62862305

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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)	1.47	5.32	-98.55	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.25	-37.8	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62862306

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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)	1.47	5.32	-106.48	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.25	-35.37	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62862475

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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)	1.50	6.23	-37.21	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	6.32	-93.25	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

62862476

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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)	1.50	4.9	-35.95	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	6.47	-106.9	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

62862477

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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)	1.17	4.45	-34.22	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	6.04	-96.57	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

62862478

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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)	1.17	4.42	-37.1	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	6.04	-93.76	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

62862479

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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)	2.06	5.68	-34.85	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	7.24	-99.38	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

62862480

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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)	2.06	5.76	-35.71	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	7.23	-108.53	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

62862493

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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)	1.88	5.1	-37.71	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.81	-93.32	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

62862494

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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)	1.88	5.1	-39.02	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.81	-99.82	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

62862495

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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)	1.54	4.91	-37.06	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.49	-92.75	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

62862496

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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)	1.54	4.88	-37.91	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.78	-93.75	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

62862497

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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)	2.44	5.82	-38.37	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.53	-95.13	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

62862498

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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)	2.44	5.87	-39.55	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.58	-101.5	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

37210354

Analogs

42814945
42814950
42814955
42814960

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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)	2.48	7.4	-94.28	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.24	-32.13	2	3	1	26	255.426	6	↓ MOL2 SDF SMILES Flexibase

37210355

Analogs

42814945
42814950
42814955
42814960

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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)	2.48	7.52	-93.76	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.45	-32.41	2	3	1	26	255.426	6	↓ MOL2 SDF SMILES Flexibase

37210356

Analogs

42463466
42467419
42467421
42814945
42814950

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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)	1.98	6.65	-92.91	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.5	-31.58	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

37210357

Analogs

42463466
42467419
42467421
42814945
42814950

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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)	1.98	6.78	-92.36	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.71	-31.92	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

37210358

Analogs

42463466
42467419
42467421
42814945
42814950

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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)	1.61	6.06	-93.65	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.91	-34.67	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

37210359

Analogs

42463466
42467419
42467421
42814945
42814950

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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)	1.61	6.12	-92.11	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	5.06	-33.09	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

37210360

Analogs

42463466
42467419
42467421
42814945
42814950

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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)	1.61	6.12	-92.46	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.85	-34.35	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

37210361

Analogs

42814945
42814950
42814955
42814960

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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)	1.61	6	-92.59	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.85	-32.67	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

37221783

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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)	2.81	8.1	-96.7	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.32	-33.82	2	3	1	26	269.453	6	↓ MOL2 SDF SMILES Flexibase

37221784

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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)	2.81	7.98	-96.1	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.41	-33.68	2	3	1	26	269.453	6	↓ MOL2 SDF SMILES Flexibase

37221785

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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	7.35	-95.25	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.58	-33.22	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase

37221786

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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	7.24	-94.66	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.68	-32.98	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase

37221787

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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)	1.94	6.75	-93.49	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	6.05	-33.47	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase

37221788

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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)	1.94	6.58	-94.36	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	6	-34.1	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase

37221789

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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)	1.94	6.84	-93.35	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.99	-33.75	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase

37221790

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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)	1.94	6.7	-94.97	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.92	-34.26	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase

42466483

Analogs

53654593
53654595
53657751
53657753
53658369

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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)	0.92	3.85	-35.43	2	3	1	29	213.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.09	-31.84	2	3	1	26	213.345	4	↓ MOL2 SDF SMILES Flexibase

42466485

Analogs

53654593
53654595
53657751
53657753
53658369

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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)	0.92	3.36	-33.67	2	3	1	29	213.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.1	-32.65	2	3	1	26	213.345	4	↓ MOL2 SDF SMILES Flexibase

42471338

Analogs

53654593
53654595
53657751
53657753
53658369

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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)	1.30	4.54	-39.52	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	4.81	-30.64	2	3	1	26	227.372	5	↓ MOL2 SDF SMILES Flexibase

42471341

Analogs

53654593
53654595
53657751
53657753
53658369

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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)	1.30	4.19	-38.5	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.08	-30.83	2	3	1	26	227.372	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 293594
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 = 293594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293594&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": "293594"        

    });
</script>

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