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ZINC Item

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51482514

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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)	1.01	5.42	-40.7	2	5	1	55	251.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.97	-10.24	1	5	0	50	250.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.53	-90.88	3	5	2	56	252.362	6	↓ MOL2 SDF SMILES Flexibase

51482517

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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)	1.01	5.3	-41.07	2	5	1	55	251.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.85	-8.3	1	5	0	50	250.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.42	-94.41	3	5	2	56	252.362	6	↓ MOL2 SDF SMILES Flexibase

51482520

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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)	1.39	6.16	-39.82	2	5	1	55	265.381	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.77	-6.85	1	5	0	50	264.373	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	6.26	-94.16	3	5	2	56	266.389	7	↓ MOL2 SDF SMILES Flexibase

51482522

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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)	1.39	6.12	-39.46	2	5	1	55	265.381	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.75	-9.01	1	5	0	50	264.373	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	6.38	-90.15	3	5	2	56	266.389	7	↓ MOL2 SDF SMILES Flexibase

51482526

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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)	1.89	6.9	-40.59	2	5	1	55	279.408	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.54	-6.69	1	5	0	50	278.4	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.01	-95.98	3	5	2	56	280.416	8	↓ MOL2 SDF SMILES Flexibase

51482530

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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)	1.89	6.88	-40.15	2	5	1	55	279.408	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.51	-8.84	1	5	0	50	278.4	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.13	-91.93	3	5	2	56	280.416	8	↓ MOL2 SDF SMILES Flexibase

51482544

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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)	2.20	5.98	-26.2	2	5	1	52	293.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.32	-88.42	3	5	2	56	294.443	7	↓ MOL2 SDF SMILES Flexibase

51482547

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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)	2.20	5.88	-26.12	2	5	1	52	293.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.21	-92.05	3	5	2	56	294.443	7	↓ MOL2 SDF SMILES Flexibase

52815946

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	2.45	-9.57	1	4	0	47	179.223	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	2.61	-32.42	2	4	1	48	180.231	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	2.62	-28.63	2	4	1	48	180.231	3	↓ MOL2 SDF SMILES Flexibase

52815948

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	2.49	-9.66	1	4	0	47	179.223	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	2.65	-28.66	2	4	1	48	180.231	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	2.65	-32.49	2	4	1	48	180.231	3	↓ MOL2 SDF SMILES Flexibase

52816043

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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)	0.90	3.56	-8.35	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.73	-32.77	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.73	-29.18	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

52816045

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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)	0.90	3.14	-9.31	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.31	-32.46	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.32	-28.2	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

52816047

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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)	0.90	3.14	-9.31	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.3	-28.45	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.31	-32.67	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

52816049

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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)	0.90	3.55	-8.47	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.73	-29.06	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.72	-32.75	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

48950303

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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	4.88	-15.2	2	5	0	64	280.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.05	-32.7	3	5	1	66	281.405	4	↓ MOL2 SDF SMILES Flexibase

48950305

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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	4.93	-15.08	2	5	0	64	280.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.17	-29.91	3	5	1	66	281.405	4	↓ MOL2 SDF SMILES Flexibase

48952387

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	4.45	-25.65	3	5	1	66	265.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.16	-10.37	2	5	0	64	264.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.64	-21.1	3	5	1	66	265.381	5	↓ MOL2 SDF SMILES Flexibase

48952389

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	4.3	-26.77	3	5	1	66	265.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.2	-9.6	2	5	0	64	264.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.41	-22.03	3	5	1	66	265.381	5	↓ MOL2 SDF SMILES Flexibase

48964002

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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)	0.44	2.92	-29.27	4	7	1	98	294.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	2.81	-10.45	3	7	0	97	293.371	5	↓ MOL2 SDF SMILES Flexibase

48964097

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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)	0.51	3.94	-28.05	4	6	1	89	278.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	3.79	-42.02	4	6	1	90	278.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	3.91	-89.39	5	6	2	91	279.388	5	↓ MOL2 SDF SMILES Flexibase

48966465

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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)	1.88	6.77	-8.65	0	5	0	62	260.341	4	↓ MOL2 SDF SMILES Flexibase

48966468

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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)	1.88	6.82	-8.01	0	5	0	62	260.341	4	↓ MOL2 SDF SMILES Flexibase

48966649

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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)	1.92	5.68	-14.15	2	5	0	64	294.424	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.89	-29.09	3	5	1	66	295.432	5	↓ MOL2 SDF SMILES Flexibase

48966652

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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)	1.92	5.75	-13.12	2	5	0	64	294.424	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.92	-29.9	3	5	1	66	295.432	5	↓ MOL2 SDF SMILES Flexibase

42463367

Analogs

48553532
48553537
24052566
24052564

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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)	0.93	3.53	-27.08	3	5	1	66	251.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.45	-9.55	2	5	0	64	250.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.59	-22.33	3	5	1	66	251.354	4	↓ MOL2 SDF SMILES Flexibase

42463368

Analogs

48553532
48553537
24052566
24052564

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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)	0.93	3.66	-25.56	3	5	1	66	251.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.64	-10.57	2	5	0	64	250.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.83	-21.26	3	5	1	66	251.354	4	↓ MOL2 SDF SMILES Flexibase

42465315

Analogs

42433413
42433414
31978802

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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)	0.41	2.08	-10.48	1	5	0	58	223.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	2.18	-24.89	2	5	1	60	224.284	4	↓ MOL2 SDF SMILES Flexibase

42465317

Analogs

42433413
42433414
31978802

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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)	0.41	1.96	-8.4	1	5	0	58	223.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	2.07	-26	2	5	1	60	224.284	4	↓ MOL2 SDF SMILES Flexibase

42465377

Analogs

31978810

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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)	1.65	5.85	-10.35	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.95	-27.66	1	4	1	40	242.73	4	↓ MOL2 SDF SMILES Flexibase

42465379

Analogs

31978810

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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)	1.65	5.73	-8.5	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.85	-28.86	1	4	1	40	242.73	4	↓ MOL2 SDF SMILES Flexibase

42466240

Analogs

48553532
48553537
24052564
24052566
29524540

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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)	1.50	6.05	-8.41	0	5	0	62	246.314	3	↓ MOL2 SDF SMILES Flexibase

42466242

Analogs

48553532
48553537
24052564
24052566
29524540

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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)	1.50	6.07	-9.03	0	5	0	62	246.314	3	↓ MOL2 SDF SMILES Flexibase

42466457

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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)	0.65	5.19	-57.48	0	6	-1	78	236.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	5.29	-40.46	1	6	0	80	237.259	4	↓ MOL2 SDF SMILES Flexibase

42466459

Analogs

69652822
69652823
69652825
42435035
42435036

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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)	0.65	5.08	-52.59	0	6	-1	78	236.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	5.18	-38.84	1	6	0	80	237.259	4	↓ MOL2 SDF SMILES Flexibase

42466960

Analogs

1325968
1325970

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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)	2.03	5.07	-9.67	0	4	0	38	227.695	3	↓ MOL2 SDF SMILES Flexibase

42466962

Analogs

1325968
1325970

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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)	2.03	4.96	-7.46	0	4	0	38	227.695	3	↓ MOL2 SDF SMILES Flexibase

42470102

Analogs

42433413
42433414

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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)	0.79	3.01	-9.95	1	5	0	58	237.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	3.12	-24.16	2	5	1	60	238.311	5	↓ MOL2 SDF SMILES Flexibase

42470105

Analogs

42433413
42433414

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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)	0.79	2.89	-7.95	1	5	0	58	237.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	3.01	-25.37	2	5	1	60	238.311	5	↓ MOL2 SDF SMILES Flexibase

42470159

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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)	2.03	6.79	-9.83	0	4	0	38	255.749	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.9	-26.92	1	4	1	40	256.757	5	↓ MOL2 SDF SMILES Flexibase

42470162

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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)	2.03	6.66	-8.01	0	4	0	38	255.749	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.78	-28.34	1	4	1	40	256.757	5	↓ MOL2 SDF SMILES Flexibase

42471187

Analogs

69652822
69652823
69652825
42435036

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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)	1.02	6.12	-57.04	0	6	-1	78	250.278	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	6.24	-39.17	1	6	0	80	251.286	5	↓ MOL2 SDF SMILES Flexibase

42471189

Analogs

69652822
69652823
69652825
42435036

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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)	1.02	6	-52.19	0	6	-1	78	250.278	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	6.11	-37.61	1	6	0	80	251.286	5	↓ MOL2 SDF SMILES Flexibase

42472139

Analogs

36770665
36770666
1325968

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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)	2.40	6	-9.1	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase

42472142

Analogs

36770665
36770666
1325968

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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)	2.40	5.89	-6.94	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19167
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 = 19167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19167&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": "19167"        

    });
</script>

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