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ZINC Item

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52927705

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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)	1.34	4.09	-34.97	2	3	1	38	241.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.87	-6.85	1	3	0	36	240.372	4	↓ MOL2 SDF SMILES Flexibase

52927709

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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)	1.34	4.42	-34.63	2	3	1	38	241.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	2.17	-6.12	1	3	0	36	240.372	4	↓ MOL2 SDF SMILES Flexibase

52928001

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Popular Name: methyl methyl

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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)	1.83	7.45	-41.53	1	4	1	44	269.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	5.19	-8.87	0	4	0	42	268.382	5	↓ MOL2 SDF SMILES Flexibase

36638637

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36638639

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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)	1.62	6.97	-38.44	3	6	1	76	353.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.49	-10.03	2	6	0	78	352.504	5	↓ MOL2 SDF SMILES Flexibase

36638639

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36638637

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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)	1.62	6.64	-38.21	3	6	1	76	353.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.44	-9.9	2	6	0	78	352.504	5	↓ MOL2 SDF SMILES Flexibase

36754064

Analogs

42177108
42860773
42865672
42865803
42866135

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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)	0.18	0.63	-43.54	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase

36754149

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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)	0.14	3.45	-50.37	3	5	1	64	283.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	3.51	-82	4	5	2	65	284.429	4	↓ MOL2 SDF SMILES Flexibase

36754272

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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)	1.62	3.21	-42.95	3	3	1	44	254.423	3	↓ MOL2 SDF SMILES Flexibase

36754274

Analogs

50031374

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Popular Name: ethyl ethyl

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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)	0.12	1.84	-49.76	3	5	1	70	270.378	5	↓ MOL2 SDF SMILES Flexibase

36754277

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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	1.57	-47.79	3	5	1	64	283.421	4	↓ MOL2 SDF SMILES Flexibase

36754414

Analogs

40049527
52004008

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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)	0.46	2.11	-43.4	3	3	1	44	226.369	3	↓ MOL2 SDF SMILES Flexibase

36754430

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40050132
43562635

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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)	0.97	2.88	-43.12	3	3	1	44	240.396	4	↓ MOL2 SDF SMILES Flexibase

36754566

Analogs

23693205
23699983
23695485
23695487

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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)	-0.48	0.64	-48.53	4	5	1	73	255.367	3	↓ MOL2 SDF SMILES Flexibase

37083330

Analogs

246273

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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	5.41	-29.59	3	3	1	43	226.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.87	-4.53	2	3	0	42	225.361	3	↓ MOL2 SDF SMILES Flexibase

37083331

Analogs

246273

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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	5.79	-28.93	3	3	1	43	226.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.59	-4.71	2	3	0	42	225.361	3	↓ MOL2 SDF SMILES Flexibase

52346875

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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	6.91	-89.7	3	3	2	34	255.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.46	-32.89	2	3	1	29	254.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.19	-3.52	1	3	0	28	253.415	5	↓ MOL2 SDF SMILES Flexibase

52346876

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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)	2.41	7.77	-89.27	3	3	2	34	269.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.12	-3.36	1	3	0	28	267.442	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.39	-32.67	2	3	1	29	268.45	6	↓ MOL2 SDF SMILES Flexibase

52346877

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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)	2.91	8.19	-90.37	3	3	2	34	283.485	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.83	-32.57	2	3	1	29	282.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.59	-4.66	1	3	0	28	281.469	7	↓ MOL2 SDF SMILES Flexibase

52346878

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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)	2.71	8.29	-88.28	3	3	2	34	283.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	4.81	-3.22	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.09	-32.53	2	3	1	29	282.477	6	↓ MOL2 SDF SMILES Flexibase

52346898

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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)	3.22	8.73	-86.92	3	3	2	34	297.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.47	-32.47	2	3	1	29	296.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.2	-3.05	1	3	0	28	295.496	6	↓ MOL2 SDF SMILES Flexibase

52346899

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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)	3.16	9.21	-91.28	3	3	2	34	297.512	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.57	-3.13	1	3	0	28	295.496	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.99	-32.55	2	3	1	29	296.504	7	↓ MOL2 SDF SMILES Flexibase

52347008

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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)	1.66	5.03	-94.91	4	3	2	45	241.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.35	-4.97	2	3	0	42	239.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.63	-33	3	3	1	43	240.396	4	↓ MOL2 SDF SMILES Flexibase

52371451

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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)	1.45	6.37	-91.36	3	4	2	43	285.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	4.94	-33.15	2	4	1	39	284.449	7	↓ MOL2 SDF SMILES Flexibase

52371452

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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)	1.45	6.06	-90.82	3	4	2	43	285.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	4.62	-33.1	2	4	1	39	284.449	7	↓ MOL2 SDF SMILES Flexibase

52371453

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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)	1.83	7.24	-90.91	3	4	2	43	299.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.87	-32.99	2	4	1	39	298.476	8	↓ MOL2 SDF SMILES Flexibase

52371454

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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)	1.83	6.92	-90.42	3	4	2	43	299.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.55	-32.89	2	4	1	39	298.476	8	↓ MOL2 SDF SMILES Flexibase

52371455

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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)	2.33	7.66	-91.92	3	4	2	43	313.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.3	-32.63	2	4	1	39	312.503	9	↓ MOL2 SDF SMILES Flexibase

52371456

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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)	2.33	8	-92.43	3	4	2	43	313.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.64	-32.72	2	4	1	39	312.503	9	↓ MOL2 SDF SMILES Flexibase

52371457

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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)	2.13	7.78	-89.95	3	4	2	43	313.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.56	-32.85	2	4	1	39	312.503	8	↓ MOL2 SDF SMILES Flexibase

52371458

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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)	2.13	7.45	-89.39	3	4	2	43	313.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.24	-32.71	2	4	1	39	312.503	8	↓ MOL2 SDF SMILES Flexibase

52371593

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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)	1.08	4.51	-96.58	4	4	2	54	271.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4.11	-33.3	3	4	1	53	270.422	6	↓ MOL2 SDF SMILES Flexibase

52371594

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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	4.19	-96.05	4	4	2	54	271.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.78	-33.16	3	4	1	53	270.422	6	↓ MOL2 SDF SMILES Flexibase

52372039

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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)	0.95	5.59	-91.15	3	4	2	43	271.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	4.15	-33.14	2	4	1	39	270.422	6	↓ MOL2 SDF SMILES Flexibase

52372040

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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)	0.95	5.27	-90.71	3	4	2	43	271.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	3.82	-33.11	2	4	1	39	270.422	6	↓ MOL2 SDF SMILES Flexibase

52372041

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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)	1.33	6.12	-90.29	3	4	2	43	285.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	4.75	-32.61	2	4	1	39	284.449	7	↓ MOL2 SDF SMILES Flexibase

52372042

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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)	1.33	6.45	-90.74	3	4	2	43	285.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	5.08	-32.65	2	4	1	39	284.449	7	↓ MOL2 SDF SMILES Flexibase

52372043

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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)	1.83	6.87	-91.8	3	4	2	43	299.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.51	-32.62	2	4	1	39	298.476	8	↓ MOL2 SDF SMILES Flexibase

52372044

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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)	1.83	7.2	-92.31	3	4	2	43	299.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.84	-32.69	2	4	1	39	298.476	8	↓ MOL2 SDF SMILES Flexibase

52372045

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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)	1.62	6.99	-89.68	3	4	2	43	299.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.75	-32.98	2	4	1	39	298.476	7	↓ MOL2 SDF SMILES Flexibase

52372046

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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)	1.62	6.66	-89.18	3	4	2	43	299.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.43	-32.74	2	4	1	39	298.476	7	↓ MOL2 SDF SMILES Flexibase

52372071

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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)	2.14	7.41	-88.46	3	4	2	43	313.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.16	-32.75	2	4	1	39	312.503	7	↓ MOL2 SDF SMILES Flexibase

52372072

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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)	2.14	7.08	-87.84	3	4	2	43	313.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.84	-32.57	2	4	1	39	312.503	7	↓ MOL2 SDF SMILES Flexibase

52372073

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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)	2.07	7.9	-92.86	3	4	2	43	313.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.68	-32.87	2	4	1	39	312.503	8	↓ MOL2 SDF SMILES Flexibase

52372074

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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)	2.07	7.58	-92.3	3	4	2	43	313.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.35	-32.76	2	4	1	39	312.503	8	↓ MOL2 SDF SMILES Flexibase

52372225

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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)	0.58	3.72	-96.47	4	4	2	54	257.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	3.31	-33.21	3	4	1	53	256.395	5	↓ MOL2 SDF SMILES Flexibase

52372226

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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)	0.58	3.4	-95.87	4	4	2	54	257.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	2.99	-33.1	3	4	1	53	256.395	5	↓ MOL2 SDF SMILES Flexibase

52373168

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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)	1.68	6.28	-86.11	3	3	2	34	255.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	3.08	-3.42	1	3	0	28	253.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.83	-29.93	2	3	1	29	254.423	4	↓ MOL2 SDF SMILES Flexibase

52373169

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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)	1.68	6.26	-86.65	3	3	2	34	255.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	2.7	-3.82	1	3	0	28	253.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.82	-30.09	2	3	1	29	254.423	4	↓ MOL2 SDF SMILES Flexibase

52373170

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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)	2.06	7.45	-86.07	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.31	-4.11	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.08	-28.26	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase

52373171

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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	7.43	-86.76	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	3.91	-4.37	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.06	-28.81	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34213
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 = 34213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34213&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": "34213"        

    });
</script>

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