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ZINC Item

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51169144

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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)	2.90	5.06	-7.97	3	4	0	64	254.746	2	↓ MOL2 SDF SMILES Flexibase

51169149

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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)	2.83	5.06	-8.88	3	4	0	64	299.197	2	↓ MOL2 SDF SMILES Flexibase

51169153

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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	5.27	-10.31	3	4	0	64	234.328	2	↓ MOL2 SDF SMILES Flexibase

51169171

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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)	3.03	5.16	-8.02	3	4	0	64	299.197	2	↓ MOL2 SDF SMILES Flexibase

51169179

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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)	2.47	5.58	-9.78	3	4	0	64	234.328	2	↓ MOL2 SDF SMILES Flexibase

71522809

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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)	1.55	3.9	-51.85	2	5	-1	92	220.233	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	4.32	-26.22	3	5	0	93	221.241	2	↓ MOL2 SDF SMILES Flexibase

36755645

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38004033

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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)	4.88	7.6	-6.15	0	2	0	26	252.77	2	↓ MOL2 SDF SMILES Flexibase

36755678

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38004033
38004075

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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)	3.73	6.42	-6.64	0	2	0	26	224.716	2	↓ MOL2 SDF SMILES Flexibase

36755714

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38004033

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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)	4.21	6.84	-6.32	0	2	0	26	238.743	2	↓ MOL2 SDF SMILES Flexibase

36755782

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38004101

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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)	4.59	7.96	-6.12	0	2	0	26	252.77	2	↓ MOL2 SDF SMILES Flexibase

36755790

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38004095

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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)	5.14	7.56	-4.28	0	2	0	26	317.639	2	↓ MOL2 SDF SMILES Flexibase

36755807

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38004075

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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)	4.43	7.67	-6.42	0	2	0	26	252.77	2	↓ MOL2 SDF SMILES Flexibase

36755810

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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)	4.95	7.46	-5.4	0	2	0	26	317.639	2	↓ MOL2 SDF SMILES Flexibase

36755813

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38004087

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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)	5.01	7.46	-4.24	0	2	0	26	273.188	2	↓ MOL2 SDF SMILES Flexibase

36755838

Analogs

38004101

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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)	5.25	8.71	-5.99	0	2	0	26	266.797	2	↓ MOL2 SDF SMILES Flexibase

36755846

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38004095

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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)	5.81	8.32	-4.14	0	2	0	26	331.666	2	↓ MOL2 SDF SMILES Flexibase

36755863

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38004075

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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)	5.10	8.42	-6.29	0	2	0	26	266.797	2	↓ MOL2 SDF SMILES Flexibase

36755866

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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)	5.61	8.22	-5.29	0	2	0	26	331.666	2	↓ MOL2 SDF SMILES Flexibase

36755869

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38004087

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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)	5.68	8.21	-4.14	0	2	0	26	287.215	2	↓ MOL2 SDF SMILES Flexibase

36755904

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38004101

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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)	4.10	7.53	-6.44	0	2	0	26	238.743	2	↓ MOL2 SDF SMILES Flexibase

36755914

Analogs

38004095

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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)	4.66	7.14	-4.73	0	2	0	26	303.612	2	↓ MOL2 SDF SMILES Flexibase

36755932

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38004033
38004075

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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)	3.95	7.24	-6.78	0	2	0	26	238.743	2	↓ MOL2 SDF SMILES Flexibase

36755935

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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)	4.46	7.04	-5.84	0	2	0	26	303.612	2	↓ MOL2 SDF SMILES Flexibase

36755939

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38004087

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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)	4.53	7.03	-4.67	0	2	0	26	259.161	2	↓ MOL2 SDF SMILES Flexibase

54791003

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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	4.3	-16.22	0	3	0	43	190.227	2	↓ MOL2 SDF SMILES Flexibase

54791089

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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	2.55	-49.67	3	3	1	53	192.267	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.15	-7.68	2	3	0	52	191.259	2	↓ MOL2 SDF SMILES Flexibase

54791182

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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)	1.71	4.43	-44.15	2	3	1	42	206.294	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	2.98	-7.3	1	3	0	38	205.286	3	↓ MOL2 SDF SMILES Flexibase

54791323

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	5.29	-43.28	2	3	1	42	220.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.92	-7.13	1	3	0	38	219.313	4	↓ MOL2 SDF SMILES Flexibase

54791534

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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)	2.59	6.04	-44.07	2	3	1	42	234.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.68	-6.98	1	3	0	38	233.34	5	↓ MOL2 SDF SMILES Flexibase

54791740

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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)	2.38	5.82	-41.14	2	3	1	42	234.348	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.59	-6.94	1	3	0	38	233.34	4	↓ MOL2 SDF SMILES Flexibase

54792160

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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)	2.90	6.25	-39.5	2	3	1	42	248.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5	-6.81	1	3	0	38	247.367	4	↓ MOL2 SDF SMILES Flexibase

54792370

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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)	2.83	6.73	-43.85	2	3	1	42	248.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.51	-6.8	1	3	0	38	247.367	5	↓ MOL2 SDF SMILES Flexibase

54792589

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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)	1.69	3.07	-8.96	1	4	0	47	249.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	4.42	-44.69	2	4	1	52	250.347	6	↓ MOL2 SDF SMILES Flexibase

54792802

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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)	1.72	5.16	-51.36	0	4	-1	66	205.218	2	↓ MOL2 SDF SMILES Flexibase

54793046

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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	2.01	-8.51	1	3	0	46	192.243	2	↓ MOL2 SDF SMILES Flexibase

54793320

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	5.78	-8.73	0	2	0	26	210.689	2	↓ MOL2 SDF SMILES Flexibase

54830183

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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)	1.93	2.62	-8.8	1	3	0	46	206.27	2	↓ MOL2 SDF SMILES Flexibase

54830555

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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)	2.38	4.91	-15.5	0	3	0	43	204.254	2	↓ MOL2 SDF SMILES Flexibase

54830766

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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)	1.77	3.16	-49.67	3	3	1	53	206.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.75	-7.89	2	3	0	52	205.286	2	↓ MOL2 SDF SMILES Flexibase

54830982

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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)	2.15	5.03	-44.01	2	3	1	42	220.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	3.59	-8.89	1	3	0	38	219.313	3	↓ MOL2 SDF SMILES Flexibase

54831225

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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)	2.52	5.89	-43.19	2	3	1	42	234.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.52	-7.22	1	3	0	38	233.34	4	↓ MOL2 SDF SMILES Flexibase

54831457

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	6.64	-43.99	2	3	1	42	248.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.28	-7.13	1	3	0	38	247.367	5	↓ MOL2 SDF SMILES Flexibase

54831694

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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)	2.82	6.42	-40.89	2	3	1	42	248.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.22	-8.46	1	3	0	38	247.367	4	↓ MOL2 SDF SMILES Flexibase

54832184

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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)	3.34	6.83	-39.25	2	3	1	42	262.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.61	-8.29	1	3	0	38	261.394	4	↓ MOL2 SDF SMILES Flexibase

54832411

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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)	3.27	7.34	-43.68	2	3	1	42	262.402	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	5.97	-8.4	1	3	0	38	261.394	5	↓ MOL2 SDF SMILES Flexibase

54832635

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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	3.6	-11.22	1	4	0	47	263.366	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.03	-44.57	2	4	1	52	264.374	6	↓ MOL2 SDF SMILES Flexibase

54832858

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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)	2.16	5.76	-51.28	0	4	-1	66	219.245	2	↓ MOL2 SDF SMILES Flexibase

54832937

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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	6.38	-8.72	0	2	0	26	224.716	2	↓ MOL2 SDF SMILES Flexibase

54833655

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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)	1.13	3.38	-49.91	3	3	1	53	206.294	3	↓ MOL2 SDF SMILES Flexibase

54833881

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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)	1.57	3.97	-50.06	3	3	1	53	220.321	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17065
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 = 17065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17065&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": "17065"        

    });
</script>

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