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ZINC Item

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35016919

Analogs

35016921

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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)	2.86	7.45	-38.38	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.25	-4.43	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

35016921

Analogs

35016919

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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)	2.86	7.44	-39.35	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.01	-5.24	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20127494

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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)	2.12	6.31	-42.72	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.07	-5.29	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

20127495

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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)	2.12	6.31	-42.95	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.04	-4.7	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

20127500

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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	6.91	-42.41	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	5.64	-5.11	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127501

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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	6.91	-42.86	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	5.67	-5.98	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127585

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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)	2.68	6.91	-38.88	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.76	-5.75	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127586

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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)	2.68	6.85	-39.03	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.7	-4.91	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127587

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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)	2.68	6.85	-39.09	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.71	-5.06	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127588

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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)	2.68	6.78	-38.97	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.56	-4.5	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127845

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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)	3.05	7.04	-47.29	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	5.8	-5.26	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase

20127846

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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)	3.05	7.04	-47.6	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	5.77	-4.64	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase

20127881

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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	7.74	-38.7	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.57	-4.19	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20127882

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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	7.67	-38.91	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.53	-5.26	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20127883

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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	7.67	-38.88	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.52	-5.2	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20127884

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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	7.59	-38.89	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.6	-6.24	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20127935

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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)	2.34	7.14	-42.62	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.87	-5.21	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127936

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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)	2.34	7.14	-42.84	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.89	-6.06	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20127941

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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)	2.92	6.94	-47.14	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.7	-5.25	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase

20127942

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	6.94	-47.48	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.67	-4.59	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase

20128003

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.73	-36.78	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.56	-5.36	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20128004

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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)	3.18	7.62	-36.16	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.63	-4.14	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20128005

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.48	-39.19	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.34	-4.74	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20128006

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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)	3.18	7.73	-36.78	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.68	-3.66	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

37072726

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	7.83	-37.6	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.93	-4.15	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072727

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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)	3.42	8.19	-34.93	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.37	-3.73	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072728

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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)	3.42	7.92	-36.87	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.1	-4.97	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072729

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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)	3.42	7.97	-36.2	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.29	-4.13	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37076406

Analogs

48421326
48421327
20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	6.01	-7.59	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	7	-36.77	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37076407

Analogs

48421326
48421327
20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.8	-6.33	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	7	-36.44	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37076543

Analogs

20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.49	-6.32	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.37	-33.84	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076544

Analogs

20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.6	-6.4	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.59	-33.53	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076545

Analogs

20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.77	-6.66	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.59	-33.49	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076546

Analogs

20664974
20664976

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.73	-7.57	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.36	-33.87	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37087930

Analogs

20664974
20664976

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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)	1.26	6.9	-32.01	2	4	0	70	262.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.39	-45.17	1	4	-1	65	261.326	6	↓ MOL2 SDF SMILES Flexibase

37087931

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20664974
20664976

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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)	1.26	6.9	-34.26	2	4	0	70	262.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.36	-46.16	1	4	-1	65	261.326	6	↓ MOL2 SDF SMILES Flexibase

37088145

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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)	1.82	7.21	-31.65	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.22	-44.95	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088146

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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)	1.82	7.53	-31.67	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.51	-43.68	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088147

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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)	1.82	7.5	-31.97	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.69	-48.1	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088148

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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)	1.82	7.24	-31.86	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.23	-45.69	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

54918134

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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)	2.73	5.79	-5.62	0	2	0	16	297.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.12	-45.68	1	2	1	17	298.229	4	↓ MOL2 SDF SMILES Flexibase

55108666

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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	7.45	-43.25	1	3	1	21	290.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.99	-5.44	0	3	0	19	289.448	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.28	-88.86	2	3	2	22	291.464	7	↓ MOL2 SDF SMILES Flexibase

55153044

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.03	-7.72	1	3	0	36	328.481	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	9.2	-44.47	2	3	1	38	329.489	6	↓ MOL2 SDF SMILES Flexibase

55155560

Analogs

4245190

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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	4.8	-5.84	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

55413251

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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	3.49	-7.46	0	4	0	35	292.404	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.72	-40.81	1	4	1	36	293.412	8	↓ MOL2 SDF SMILES Flexibase

55545154

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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)	1.56	4.23	-5.19	1	2	0	25	204.298	4	↓ MOL2 SDF SMILES Flexibase

70089940

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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)	3.05	6.37	-5.66	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.32	-36.9	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089941

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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)	3.05	6.29	-5.4	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.23	-37.89	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089942

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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)	3.05	6.3	-5.26	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.25	-37.8	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089943

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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)	3.05	6.33	-4.34	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.27	-36.89	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14853
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 = 14853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14853&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": "14853"        

    });
</script>

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