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ZINC Item

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35016655

Analogs

35016657
37119200
37119201

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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)	3.25	7.9	-39.07	2	2	1	29	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.09	-5.33	1	2	0	25	278.396	5	↓ MOL2 SDF SMILES Flexibase

35016657

Analogs

37119200
37119201
35016655

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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)	3.25	7.91	-40.98	2	2	1	29	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.64	-6.38	1	2	0	25	278.396	5	↓ MOL2 SDF SMILES Flexibase

35016860

Analogs

35016862

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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)	2.49	6.02	-45.66	2	3	1	39	281.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.9	-9.37	1	3	0	34	280.368	5	↓ MOL2 SDF SMILES Flexibase

35016862

Analogs

35016860

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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)	2.49	6.01	-44.88	2	3	1	39	281.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.88	-7.83	1	3	0	34	280.368	5	↓ MOL2 SDF SMILES Flexibase

35017967

Analogs

35017968

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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	8.69	-41.14	2	4	1	50	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	7.61	-16.62	1	4	0	45	303.431	6	↓ MOL2 SDF SMILES Flexibase

35017968

Analogs

35017967

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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	8.66	-40.77	2	4	1	50	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	7.59	-15.52	1	4	0	45	303.431	6	↓ MOL2 SDF SMILES Flexibase

35017969

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	8.62	-47.91	2	4	1	50	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.26	-16.34	1	4	0	45	323.849	6	↓ MOL2 SDF SMILES Flexibase

35017988

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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	8.1	-43.57	2	4	1	50	290.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	6.74	-16.74	1	4	0	45	289.404	6	↓ MOL2 SDF SMILES Flexibase

35018091

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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)	2.66	8.53	-42.62	2	4	1	50	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.15	-18.07	1	4	0	45	323.849	6	↓ MOL2 SDF SMILES Flexibase

35018111

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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)	2.19	8.16	-48.77	2	4	1	50	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.8	-16.67	1	4	0	45	307.394	6	↓ MOL2 SDF SMILES Flexibase

35018126

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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)	2.48	8.76	-43.35	2	4	1	50	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.41	-16.64	1	4	0	45	303.431	6	↓ MOL2 SDF SMILES Flexibase

35018186

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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)	2.14	8.08	-44.01	2	4	1	50	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.75	-20.08	1	4	0	45	307.394	6	↓ MOL2 SDF SMILES Flexibase

20122035

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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)	3.80	8.5	-36.61	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.3	-4.71	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20122036

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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)	3.80	8.58	-38.01	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.42	-5.44	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20122037

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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)	3.80	8.58	-38	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.47	-4.94	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20122038

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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)	3.80	8.81	-38.35	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.48	-6.43	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124140

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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)	3.75	8.78	-35.22	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.6	-4.78	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124141

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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)	3.75	8.51	-33.07	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.5	-4.92	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124142

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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)	3.75	8.54	-32.93	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.44	-4.74	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124143

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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)	3.75	8.42	-31.04	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.63	-4.25	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124330

Analogs

53148123
53148126
53149513
53149515

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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	8.81	-35.77	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.63	-4.58	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124331

Analogs

53148123
53148126

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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	8.57	-36.98	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.41	-5.25	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124332

Analogs

53148123
53148126

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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	8.58	-36.19	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.47	-5.73	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20124333

Analogs

53148123
53148126

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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	8.81	-38.2	2	2	1	29	295.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.48	-6.8	1	2	0	25	294.851	4	↓ MOL2 SDF SMILES Flexibase

20126370

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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)	3.52	8.94	-34.76	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.69	-6.61	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

20126371

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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)	3.52	8.67	-33.98	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.55	-5.29	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

20126372

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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)	3.52	8.7	-33.91	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.64	-5.6	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

20126373

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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)	3.52	8.9	-34.7	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.73	-4.88	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

52895493

Analogs

42867722

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	7.97	-35.56	1	2	1	17	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.7	-5.17	0	2	0	16	232.352	4	↓ MOL2 SDF SMILES Flexibase

52920112

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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)	2.23	4.55	-50.38	3	4	1	53	306.455	8	↓ MOL2 SDF SMILES Flexibase

52920114

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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)	2.23	4.36	-50.52	3	4	1	53	306.455	8	↓ MOL2 SDF SMILES Flexibase

52921209

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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)	2.21	4.04	-43.62	3	4	1	53	306.455	8	↓ MOL2 SDF SMILES Flexibase

52921211

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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)	2.21	4.15	-53.1	3	4	1	53	306.455	8	↓ MOL2 SDF SMILES Flexibase

52926149

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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)	2.50	6.87	-10.85	1	5	0	71	291.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	8.08	-48.53	2	5	1	75	292.384	5	↓ MOL2 SDF SMILES Flexibase

52926150

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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)	2.50	6.82	-10.9	1	5	0	71	291.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	8.08	-49.76	2	5	1	75	292.384	5	↓ MOL2 SDF SMILES Flexibase

52926179

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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)	2.27	6.25	-10.68	1	5	0	71	277.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.45	-48.1	2	5	1	75	278.357	5	↓ MOL2 SDF SMILES Flexibase

52926180

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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)	2.27	6.26	-10.1	1	5	0	71	277.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.45	-48.89	2	5	1	75	278.357	5	↓ MOL2 SDF SMILES Flexibase

52926312

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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)	2.29	6.13	-12.13	1	5	0	71	277.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	7.48	-54.49	2	5	1	75	278.357	6	↓ MOL2 SDF SMILES Flexibase

19999071

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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)	4.40	9.29	-38.54	2	2	1	29	330.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8.11	-3.84	1	2	0	25	329.296	4	↓ MOL2 SDF SMILES Flexibase

19999073

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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)	4.40	9.02	-36.59	2	2	1	29	330.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8	-4.3	1	2	0	25	329.296	4	↓ MOL2 SDF SMILES Flexibase

19999075

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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)	4.40	9.05	-36.43	2	2	1	29	330.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	7.95	-4.04	1	2	0	25	329.296	4	↓ MOL2 SDF SMILES Flexibase

19999077

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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)	4.40	8.93	-34.21	2	2	1	29	330.304	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8.14	-3.53	1	2	0	25	329.296	4	↓ MOL2 SDF SMILES Flexibase

36967234

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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)	3.87	9	-30.76	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase

36967236

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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)	3.87	9.31	-28.38	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase

36967238

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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)	3.87	9.01	-29.68	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase

36967240

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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)	3.87	9.02	-31.66	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase

36967830

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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)	3.64	8.21	-30.52	2	2	1	29	275.441	5	↓ MOL2 SDF SMILES Flexibase

36967832

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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)	3.64	8.57	-29.02	2	2	1	29	275.441	5	↓ MOL2 SDF SMILES Flexibase

36967834

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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)	3.64	8.56	-29.15	2	2	1	29	275.441	5	↓ MOL2 SDF SMILES Flexibase

36967836

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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)	3.64	8.2	-30.52	2	2	1	29	275.441	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8656
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 = 8656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8656&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": "8656"        

    });
</script>

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