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ZINC Item

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36128546

Analogs

42391752
42391756

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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)	-0.29	4.14	-103.6	4	4	2	52	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	3.72	-32.22	3	4	1	51	240.371	3	↓ MOL2 SDF SMILES Flexibase

36128547

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42391752
42391756

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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)	-0.29	3.84	-96.89	4	4	2	52	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	3.59	-30.57	3	4	1	51	240.371	3	↓ MOL2 SDF SMILES Flexibase

60024029

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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)	2.32	7.43	-30.99	1	1	1	4	209.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.58	-3.38	0	1	0	3	208.132	1	↓ MOL2 SDF SMILES Flexibase

60024030

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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)	2.32	7.42	-35.51	1	1	1	4	209.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.04	-2.31	0	1	0	3	208.132	1	↓ MOL2 SDF SMILES Flexibase

60024031

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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)	2.32	7.6	-31.55	1	1	1	4	209.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.69	-1.68	0	1	0	3	208.132	1	↓ MOL2 SDF SMILES Flexibase

60024032

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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)	2.32	7.52	-32.5	1	1	1	4	209.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.12	-1.6	0	1	0	3	208.132	1	↓ MOL2 SDF SMILES Flexibase

62935398

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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)	0.58	4.87	-43.86	2	4	0	65	213.277	2	↓ MOL2 SDF SMILES Flexibase

62935399

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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)	0.58	4.82	-45.21	2	4	0	65	213.277	2	↓ MOL2 SDF SMILES Flexibase

62936224

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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	7.58	-45.41	1	3	0	45	197.278	2	↓ MOL2 SDF SMILES Flexibase

62936225

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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	7.57	-44.25	1	3	0	45	197.278	2	↓ MOL2 SDF SMILES Flexibase

62936849

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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	5.4	-40.91	2	4	0	65	227.304	3	↓ MOL2 SDF SMILES Flexibase

62936850

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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	5.35	-41.11	2	4	0	65	227.304	3	↓ MOL2 SDF SMILES Flexibase

62937239

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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)	2.07	8.12	-43.19	1	3	0	45	211.305	3	↓ MOL2 SDF SMILES Flexibase

62937240

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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)	2.07	8.06	-43	1	3	0	45	211.305	3	↓ MOL2 SDF SMILES Flexibase

62937725

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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)	1.48	6.17	-40.91	2	4	0	65	241.331	4	↓ MOL2 SDF SMILES Flexibase

62937726

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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)	1.48	6.11	-41.25	2	4	0	65	241.331	4	↓ MOL2 SDF SMILES Flexibase

62938025

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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)	2.63	8.89	-43.21	1	3	0	45	225.332	4	↓ MOL2 SDF SMILES Flexibase

62938026

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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)	2.63	8.78	-44.16	1	3	0	45	225.332	4	↓ MOL2 SDF SMILES Flexibase

62964415

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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)	0.56	3.79	-98.32	4	3	2	35	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	1.39	-40.22	3	3	1	34	212.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.53	-205.7	5	3	3	37	214.377	3	↓ MOL2 SDF SMILES Flexibase

62964416

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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)	0.56	3.4	-97.63	4	3	2	35	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	1.03	-41.6	3	3	1	34	212.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.02	-202.81	5	3	3	37	214.377	3	↓ MOL2 SDF SMILES Flexibase

62964707

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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)	0.77	3.32	-88.68	4	3	2	35	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	0.6	-40.6	3	3	1	34	212.361	3	↓ MOL2 SDF SMILES Flexibase

62964708

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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)	0.77	3.21	-94.81	4	3	2	35	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	0.81	-41.07	3	3	1	34	212.361	3	↓ MOL2 SDF SMILES Flexibase

62964880

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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)	0.25	3.14	-30.86	3	3	1	34	198.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	1.2	-38.07	3	3	1	34	198.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	3.62	-88.26	4	3	2	35	199.342	2	↓ MOL2 SDF SMILES Flexibase

62964881

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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)	0.25	3.15	-31.64	3	3	1	34	198.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	1.33	-37.41	3	3	1	34	198.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	3.73	-96.34	4	3	2	35	199.342	2	↓ MOL2 SDF SMILES Flexibase

62964930

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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)	1.53	6.2	-82.96	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.81	-31.14	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.2	-29.46	2	3	1	20	226.388	4	↓ MOL2 SDF SMILES Flexibase

62964931

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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)	1.53	5.12	-90.93	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.97	-28.95	2	3	1	20	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	1.6	-1.3	1	3	0	19	225.38	4	↓ MOL2 SDF SMILES Flexibase

62964932

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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)	1.53	5.08	-93.94	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2.69	-34.42	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.03	-31.62	2	3	1	20	226.388	4	↓ MOL2 SDF SMILES Flexibase

62964933

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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)	1.53	6.18	-88.99	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.16	-0.58	1	3	0	19	225.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.73	-27.78	2	3	1	20	226.388	4	↓ MOL2 SDF SMILES Flexibase

62965275

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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)	1.16	5.35	-83.7	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.32	-29.47	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	2.96	-32.3	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase

62965276

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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)	1.16	4.21	-86.87	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.06	-29.21	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	0.6	-1.25	1	3	0	19	211.353	3	↓ MOL2 SDF SMILES Flexibase

62965277

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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)	1.16	4.33	-84.47	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	1.94	-36.94	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.11	-31.15	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

62965278

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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)	1.16	5.42	-85.56	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.97	-27.36	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.02	-31.92	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase

62965329

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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)	2.04	6.98	-93.13	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.58	-30.31	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6	-28.95	2	3	1	20	240.415	5	↓ MOL2 SDF SMILES Flexibase

62965330

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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)	2.04	5.8	-87.28	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.74	-29.58	2	3	1	20	240.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.28	-0.94	1	3	0	19	239.407	5	↓ MOL2 SDF SMILES Flexibase

62965331

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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)	2.04	5.92	-84.87	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.8	-31.55	2	3	1	20	240.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.4	-1.13	1	3	0	19	239.407	5	↓ MOL2 SDF SMILES Flexibase

62965332

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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)	2.04	7.02	-85.91	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.62	-31.28	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.6	-27.87	2	3	1	20	240.415	5	↓ MOL2 SDF SMILES Flexibase

62965581

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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)	1.54	5.83	-32	1	3	1	31	208.329	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.42	-7.12	0	3	0	30	207.321	2	↓ MOL2 SDF SMILES Flexibase

62965582

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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)	1.54	5.43	-33.52	1	3	1	31	208.329	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.04	-7.18	0	3	0	30	207.321	2	↓ MOL2 SDF SMILES Flexibase

62967306

Analogs

44124824
44124828
44124831

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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)	0.74	2.55	-28.04	2	3	1	28	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	2.62	-31.2	2	3	1	28	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.95	-94.72	3	3	2	29	200.326	2	↓ MOL2 SDF SMILES Flexibase

62967307

Analogs

44124824
44124828
44124831

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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)	0.74	2.44	-27.7	2	3	1	28	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	2.66	-32.84	2	3	1	28	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.83	-96.2	3	3	2	29	200.326	2	↓ MOL2 SDF SMILES Flexibase

62967334

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44124824
44124828
44124831

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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)	1.49	3.64	-31.21	2	3	1	28	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	3.8	-28.27	2	3	1	28	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.84	-96.54	3	3	2	29	228.38	4	↓ MOL2 SDF SMILES Flexibase

62967335

Analogs

44124824
44124828
44124831

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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)	1.49	3.7	-30.61	2	3	1	28	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.88	-96.39	3	3	2	29	228.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	3.73	-27.88	2	3	1	28	227.372	4	↓ MOL2 SDF SMILES Flexibase

62967558

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44679375
44679376

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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)	1.00	4.21	-28.76	3	3	1	34	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.62	-37.06	3	3	1	34	226.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.71	-98.32	4	3	2	35	227.396	4	↓ MOL2 SDF SMILES Flexibase

62967559

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44679375
44679376

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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)	1.00	4.14	-29.44	3	3	1	34	226.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.63	-37.46	3	3	1	34	226.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.73	-95.92	4	3	2	35	227.396	4	↓ MOL2 SDF SMILES Flexibase

62978033

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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)	1.31	4.73	-86.34	4	3	2	35	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	2.61	-41.55	3	3	1	34	240.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	6.38	-197.17	5	3	3	37	242.431	5	↓ MOL2 SDF SMILES Flexibase

62978034

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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)	1.31	4.89	-94.33	4	3	2	35	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	2.71	-41.84	3	3	1	34	240.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	6.14	-197.32	5	3	3	37	242.431	5	↓ MOL2 SDF SMILES Flexibase

62978327

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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)	1.52	4.27	-96.26	4	3	2	35	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.17	-40.63	3	3	1	34	240.415	5	↓ MOL2 SDF SMILES Flexibase

62978328

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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)	1.52	4.25	-94.18	4	3	2	35	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.07	-40.8	3	3	1	34	240.415	5	↓ MOL2 SDF SMILES Flexibase

62978918

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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	7.22	-82.47	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.86	-0.79	1	3	0	19	253.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.53	-29.74	2	3	1	20	254.442	6	↓ MOL2 SDF SMILES Flexibase

62978919

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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	6.08	-85.18	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	2.87	-0.77	1	3	0	19	253.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.99	-34.52	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25000
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 = 25000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25000&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": "25000"        

    });
</script>

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