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ZINC Item

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61703445

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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	4.6	-8	1	3	0	42	283.249	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.06	-36.99	2	3	1	44	284.257	5	↓ MOL2 SDF SMILES Flexibase

61703446

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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	4.63	-7.86	1	3	0	42	283.249	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.09	-36.95	2	3	1	44	284.257	5	↓ MOL2 SDF SMILES Flexibase

61703737

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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)	0.89	5.08	-54.3	3	3	1	50	283.273	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.75	-5.9	2	3	0	48	282.265	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.54	-114.71	4	3	2	51	284.281	5	↓ MOL2 SDF SMILES Flexibase

61703738

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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)	0.89	5.08	-54.29	3	3	1	50	283.273	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.78	-6.05	2	3	0	48	282.265	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.54	-114.67	4	3	2	51	284.281	5	↓ MOL2 SDF SMILES Flexibase

61703739

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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)	3.14	6.64	-54.18	2	3	1	39	297.3	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.7	-5.24	1	3	0	34	296.292	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	7.1	-101.6	3	3	2	40	298.308	6	↓ MOL2 SDF SMILES Flexibase

61703740

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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)	3.14	6.81	-47.88	2	3	1	39	297.3	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.71	-5.32	1	3	0	34	296.292	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	7.27	-108.07	3	3	2	40	298.308	6	↓ MOL2 SDF SMILES Flexibase

53300890

Analogs

53134288
53134291
53134318
53134322
53134445

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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)	2.84	6.84	-6.79	1	2	0	33	241.334	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	7.3	-39.14	2	2	1	34	242.342	3	↓ MOL2 SDF SMILES Flexibase

53300891

Analogs

53134288
53134291
53134318
53134322
53134445

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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)	2.84	6.83	-6.79	1	2	0	33	241.334	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	7.29	-39.2	2	2	1	34	242.342	3	↓ MOL2 SDF SMILES Flexibase

53301114

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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)	1.14	7.22	-47.73	3	2	1	41	241.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	6.91	-5.04	2	2	0	39	240.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.47	-37.21	3	2	1	40	241.358	3	↓ MOL2 SDF SMILES Flexibase

53301116

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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)	1.14	7.22	-47.75	3	2	1	41	241.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.02	-5.31	2	2	0	39	240.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.37	-35.23	3	2	1	40	241.358	3	↓ MOL2 SDF SMILES Flexibase

53301211

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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)	3.40	8.19	-48.81	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.29	-4.84	1	2	0	25	254.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.74	-37.18	2	2	1	26	255.385	4	↓ MOL2 SDF SMILES Flexibase

53301213

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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)	3.40	9.14	-41.58	2	2	1	29	255.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.66	-4.08	1	2	0	25	254.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.12	-33.95	2	2	1	26	255.385	4	↓ MOL2 SDF SMILES Flexibase

53301215

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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)	3.77	8.94	-46.81	2	2	1	29	269.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.9	-3.93	1	2	0	25	268.404	5	↓ MOL2 SDF SMILES Flexibase

53301216

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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)	3.77	9.92	-39.65	2	2	1	29	269.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.03	-4.74	1	2	0	25	268.404	5	↓ MOL2 SDF SMILES Flexibase

53301218

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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)	4.28	10.6	-39.65	2	2	1	29	283.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	9.69	-3.85	1	2	0	25	282.431	6	↓ MOL2 SDF SMILES Flexibase

53301220

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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)	4.28	10.68	-40.36	2	2	1	29	283.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	10.14	-4.57	1	2	0	25	282.431	6	↓ MOL2 SDF SMILES Flexibase

11535702

Analogs

12494836

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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)	2.27	-1.38	-7.07	1	2	0	33	233.698	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	-1.26	-33.45	2	2	1	34	234.706	3	↓ MOL2 SDF SMILES Flexibase

54682514

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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)	-1.05	2.16	-49.84	4	3	1	61	215.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	1.86	-6.52	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	2.62	-111.63	5	3	2	62	216.284	3	↓ MOL2 SDF SMILES Flexibase

54682517

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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)	-1.05	2.64	-49.48	4	3	1	61	215.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	2.3	-6.37	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	3.09	-111.75	5	3	2	62	216.284	3	↓ MOL2 SDF SMILES Flexibase

54682521

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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)	-1.05	2.64	-49.89	4	3	1	61	215.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	2.39	-6.13	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	3.1	-111.55	5	3	2	62	216.284	3	↓ MOL2 SDF SMILES Flexibase

54682526

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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)	-1.05	2.11	-49.6	4	3	1	61	215.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	1.79	-6.59	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	2.57	-111.44	5	3	2	62	216.284	3	↓ MOL2 SDF SMILES Flexibase

69941815

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	4.04	-32.08	4	3	1	60	215.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.57	-7.25	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase

69941816

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	4.06	-32.14	4	3	1	60	215.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.58	-7.23	3	3	0	59	214.268	3	↓ MOL2 SDF SMILES Flexibase

69942186

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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)	-0.23	4.52	-104.01	6	3	2	68	215.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	3.75	-5.48	4	3	0	65	213.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	4.23	-29.63	5	3	1	66	214.292	3	↓ MOL2 SDF SMILES Flexibase

69942188

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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)	-0.23	4.52	-103.56	6	3	2	68	215.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	4.19	-32.57	5	3	1	66	214.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	3.72	-5.41	4	3	0	65	213.284	3	↓ MOL2 SDF SMILES Flexibase

69942509

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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)	2.57	7.22	-31.3	3	2	1	40	217.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.75	-6.33	2	2	0	39	216.259	3	↓ MOL2 SDF SMILES Flexibase

69942538

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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)	3.27	7.81	-33.38	3	2	1	40	278.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.34	-5.61	2	2	0	39	277.165	3	↓ MOL2 SDF SMILES Flexibase

69942540

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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)	2.86	7.65	-32.07	3	2	1	40	213.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.18	-5.33	2	2	0	39	212.296	3	↓ MOL2 SDF SMILES Flexibase

69942554

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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)	3.22	7.66	-30.82	3	2	1	40	278.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	7.19	-5.52	2	2	0	39	277.165	3	↓ MOL2 SDF SMILES Flexibase

69942573

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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)	2.90	7.86	-31.31	3	2	1	40	213.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	7.39	-5.28	2	2	0	39	212.296	3	↓ MOL2 SDF SMILES Flexibase

69942574

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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)	2.88	7.85	-31.34	3	2	1	40	213.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.38	-5.31	2	2	0	39	212.296	3	↓ MOL2 SDF SMILES Flexibase

69942577

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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)	3.09	7.59	-30.8	3	2	1	40	233.722	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.12	-5.56	2	2	0	39	232.714	3	↓ MOL2 SDF SMILES Flexibase

69942589

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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)	3.11	7.7	-32.6	3	2	1	40	233.722	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.22	-5.68	2	2	0	39	232.714	3	↓ MOL2 SDF SMILES Flexibase

69942596

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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)	3.13	7.71	-33.38	3	2	1	40	233.722	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.23	-5.7	2	2	0	39	232.714	3	↓ MOL2 SDF SMILES Flexibase

69942597

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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)	3.24	7.8	-32.58	3	2	1	40	278.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.33	-5.65	2	2	0	39	277.165	3	↓ MOL2 SDF SMILES Flexibase

70098617

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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)	1.87	4.96	-10.14	1	2	0	33	235.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.42	-37.39	2	2	1	34	236.241	3	↓ MOL2 SDF SMILES Flexibase

70098618

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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)	1.87	4.95	-10.15	1	2	0	33	235.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.41	-37.36	2	2	1	34	236.241	3	↓ MOL2 SDF SMILES Flexibase

70098935

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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)	0.17	5.42	-56.13	3	2	1	41	235.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	5.12	-8.43	2	2	0	39	234.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	5.88	-114.39	4	2	2	42	236.265	3	↓ MOL2 SDF SMILES Flexibase

70098936

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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)	0.17	5.44	-56.14	3	2	1	41	235.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	5.13	-7.78	2	2	0	39	234.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	5.89	-114.42	4	2	2	42	236.265	3	↓ MOL2 SDF SMILES Flexibase

70098937

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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)	2.43	6.99	-47.18	2	2	1	29	249.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.27	-6.74	1	2	0	25	248.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.45	-106.62	3	2	2	31	250.292	4	↓ MOL2 SDF SMILES Flexibase

70098938

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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)	2.43	7.08	-49.46	2	2	1	29	249.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.03	-8.08	1	2	0	25	248.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.54	-107.21	3	2	2	31	250.292	4	↓ MOL2 SDF SMILES Flexibase

70098939

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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)	2.80	7.81	-45.06	2	2	1	29	263.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	7.19	-6.51	1	2	0	25	262.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	8.27	-104.99	3	2	2	31	264.319	5	↓ MOL2 SDF SMILES Flexibase

70098940

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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)	2.80	7.9	-46.96	2	2	1	29	263.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.98	-7.85	1	2	0	25	262.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	8.36	-105.21	3	2	2	31	264.319	5	↓ MOL2 SDF SMILES Flexibase

70098941

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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)	3.30	8.64	-47.7	2	2	1	29	277.338	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.95	-6.47	1	2	0	25	276.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	9.02	-106.74	3	2	2	31	278.346	6	↓ MOL2 SDF SMILES Flexibase

70098942

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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)	3.30	8.66	-47.78	2	2	1	29	277.338	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.73	-7.84	1	2	0	25	276.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	9.12	-107.13	3	2	2	31	278.346	6	↓ MOL2 SDF SMILES Flexibase

41247025

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41247028

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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)	2.84	8.03	-11.35	0	2	0	37	226.254	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.49	-42.24	1	2	1	38	227.262	3	↓ MOL2 SDF SMILES Flexibase

41247028

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41247025

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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)	2.84	8.03	-11.39	0	2	0	37	226.254	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.49	-42.26	1	2	1	38	227.262	3	↓ MOL2 SDF SMILES Flexibase

49257783

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53134445
53134449

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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	6.45	-6.48	1	2	0	33	227.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.91	-38.23	2	2	1	34	228.315	3	↓ MOL2 SDF SMILES Flexibase

49257785

Analogs

53134318
53134322
53134445
53134449

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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	5.99	-6.72	1	2	0	33	227.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.45	-38.52	2	2	1	34	228.315	3	↓ MOL2 SDF SMILES Flexibase

49258068

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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)	0.77	6.42	-49.08	3	2	1	41	227.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	6.62	-5.13	2	2	0	39	226.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8185
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 = 8185 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8185&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": "8185"        

    });
</script>

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