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ZINC Item

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52812645

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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)	3.21	5.87	-25.64	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.52	-4.77	3	3	0	51	219.332	3	↓ MOL2 SDF SMILES Flexibase

52812770

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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)	3.93	8.57	-6.03	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52812771

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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)	3.93	8.79	-6	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52812772

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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)	3.93	8.79	-5.99	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52812773

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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)	3.93	8.57	-6.04	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52812926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	8.85	-5.89	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52812927

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	8.84	-5.9	1	5	0	71	263.341	4	↓ MOL2 SDF SMILES Flexibase

52813067

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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)	3.46	7.63	-24.83	3	3	1	43	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.54	-4.18	2	3	0	42	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813342

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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)	3.46	6.1	-25.83	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.75	-4.59	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813343

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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)	3.46	6.32	-25.76	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.97	-4.62	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813344

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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)	3.46	6.32	-25.75	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.97	-4.6	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813345

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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)	3.46	6.1	-25.83	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.75	-4.62	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813414

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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)	3.67	7.12	-25.67	4	3	1	52	248.394	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.77	-4.66	3	3	0	51	247.386	4	↓ MOL2 SDF SMILES Flexibase

52813575

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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)	3.54	6.39	-24.99	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.04	-4.37	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813576

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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)	3.54	6.35	-25	4	3	1	52	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.02	-4.4	3	3	0	51	233.359	3	↓ MOL2 SDF SMILES Flexibase

52813577

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	7.28	-24.57	4	3	1	52	248.394	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	7.06	-3.74	3	3	0	51	247.386	4	↓ MOL2 SDF SMILES Flexibase

52813578

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	7.29	-24.62	4	3	1	52	248.394	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	7.07	-3.75	3	3	0	51	247.386	4	↓ MOL2 SDF SMILES Flexibase

52927650

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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)	2.97	7.76	-6.1	1	4	0	51	248.326	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.12	-33.9	2	4	1	52	249.334	5	↓ MOL2 SDF SMILES Flexibase

54700567

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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)	3.30	6.98	-3.79	1	2	0	25	208.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	7.34	-31.08	2	2	1	26	209.288	3	↓ MOL2 SDF SMILES Flexibase

54700721

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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)	3.02	9.08	-31.82	2	3	1	29	266.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.54	-3.58	1	3	0	28	265.376	4	↓ MOL2 SDF SMILES Flexibase

54700722

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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)	3.02	8.11	-33.61	2	3	1	29	266.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.01	-3.48	1	3	0	28	265.376	4	↓ MOL2 SDF SMILES Flexibase

54700723

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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)	3.02	8.11	-33.71	2	3	1	29	266.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.01	-3.51	1	3	0	28	265.376	4	↓ MOL2 SDF SMILES Flexibase

54700724

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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)	3.02	8.46	-33.93	2	3	1	29	266.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.93	-3.59	1	3	0	28	265.376	4	↓ MOL2 SDF SMILES Flexibase

54700841

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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)	3.54	7.21	-3.72	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.57	-31.35	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700842

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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)	3.54	7.43	-3.69	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.79	-31.24	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700843

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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)	3.54	7.43	-3.68	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.79	-31.23	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700844

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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)	3.54	7.21	-3.72	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.57	-31.36	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700934

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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)	3.63	7.48	-3.67	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	7.83	-30.44	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700935

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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)	3.63	7.47	-3.68	1	2	0	25	222.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	7.81	-30.38	2	2	1	26	223.315	3	↓ MOL2 SDF SMILES Flexibase

54700936

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	8.6	-3.08	1	2	0	25	236.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.83	-29.94	2	2	1	26	237.342	4	↓ MOL2 SDF SMILES Flexibase

54700937

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	8.62	-3.05	1	2	0	25	236.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.85	-30	2	2	1	26	237.342	4	↓ MOL2 SDF SMILES Flexibase

52334516

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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)	1.91	2.43	-8.82	5	5	0	94	262.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	2.77	-31.88	6	5	1	95	263.365	4	↓ MOL2 SDF SMILES Flexibase

52334517

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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)	1.91	2.41	-8.78	5	5	0	94	262.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	2.74	-31.97	6	5	1	95	263.365	4	↓ MOL2 SDF SMILES Flexibase

52334531

Analogs

43568400
43568402
43568404
43568405
43569135

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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)	2.54	5.51	-26.73	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase

52334534

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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)	2.54	5.5	-26.76	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase

52334547

Analogs

42577692
42577695
42577698
42577701

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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)	2.95	5.9	-26.48	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.55	-4.35	3	3	0	51	219.332	3	↓ MOL2 SDF SMILES Flexibase

52334550

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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)	2.95	5.87	-26.47	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.52	-4.37	3	3	0	51	219.332	3	↓ MOL2 SDF SMILES Flexibase

52334582

Analogs

42577731
42577734
42577737

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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)	2.85	5.67	-5.25	3	4	0	75	244.342	3	↓ MOL2 SDF SMILES Flexibase

52334583

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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)	2.85	5.65	-5.26	3	4	0	75	244.342	3	↓ MOL2 SDF SMILES Flexibase

52334597

Analogs

42577754
42577757
42577760
42577763

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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)	3.17	5.31	-26.25	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	4.85	-4.15	3	3	0	51	219.332	3	↓ MOL2 SDF SMILES Flexibase

52334598

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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)	3.17	5.28	-26.31	4	3	1	52	220.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	4.83	-4.21	3	3	0	51	219.332	3	↓ MOL2 SDF SMILES Flexibase

52334655

Analogs

42577640
42577643
42577646

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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)	3.35	3.44	-4.64	3	4	0	60	249.358	4	↓ MOL2 SDF SMILES Flexibase

52334658

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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)	3.35	3.41	-4.64	3	4	0	60	249.358	4	↓ MOL2 SDF SMILES Flexibase

52334782

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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)	3.90	6.14	-3.68	3	3	0	51	298.228	3	↓ MOL2 SDF SMILES Flexibase

52334785

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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)	3.90	6.11	-3.65	3	3	0	51	298.228	3	↓ MOL2 SDF SMILES Flexibase

52334813

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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)	2.45	3.3	-7.96	5	5	0	94	276.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	3.57	-31.69	6	5	1	95	277.392	5	↓ MOL2 SDF SMILES Flexibase

52334817

Analogs

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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)	2.45	3.27	-7.97	5	5	0	94	276.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	3.54	-31.61	6	5	1	95	277.392	5	↓ MOL2 SDF SMILES Flexibase

52334825

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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)	3.08	5.77	-26.72	4	3	1	52	234.367	4	↓ MOL2 SDF SMILES Flexibase

52334828

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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)	3.08	6.5	-26.99	4	3	1	52	234.367	4	↓ MOL2 SDF SMILES Flexibase

52334842

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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)	3.48	6.9	-26.03	4	3	1	52	234.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.65	-3.46	3	3	0	51	233.359	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22502
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 = 22502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22502&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": "22502"        

    });
</script>

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