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ZINC Item

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35017150

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35017152

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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)	2.81	7.26	-43.48	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.17	-4.39	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

35017152

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35017150

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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)	2.81	7.45	-40.39	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.05	-4.97	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20121060

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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)	2.06	6.35	-44.98	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.1	-5.04	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.57	-32.46	2	2	1	26	219.333	4	↓ MOL2 SDF SMILES Flexibase

20121062

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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)	2.06	6.35	-45.35	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.07	-4.24	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.56	-33.01	2	2	1	26	219.333	4	↓ MOL2 SDF SMILES Flexibase

20121080

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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)	2.44	6.94	-44.69	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.67	-4.59	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.12	-34.04	2	2	1	26	233.36	4	↓ MOL2 SDF SMILES Flexibase

20121082

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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)	2.44	6.94	-45.29	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.7	-5.83	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.13	-32.63	2	2	1	26	233.36	4	↓ MOL2 SDF SMILES Flexibase

20121230

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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)	2.62	6.94	-41.59	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	5.77	-5.9	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20121231

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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)	2.62	6.88	-41.24	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	5.72	-4.4	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20121232

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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)	2.62	6.89	-41.22	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	5.72	-4.74	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20121233

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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)	2.62	6.83	-40.82	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	5.6	-4.18	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20121534

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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)	3.00	7.08	-49.59	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	5.83	-5.07	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	6.3	-33.45	2	2	1	26	298.229	4	↓ MOL2 SDF SMILES Flexibase

20121535

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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)	3.00	7.08	-50.12	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	5.79	-4.29	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	6.29	-33.86	2	2	1	26	298.229	4	↓ MOL2 SDF SMILES Flexibase

20121597

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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)	2.85	7.77	-41.41	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.58	-3.98	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20121598

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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)	2.85	7.71	-41.07	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.55	-4.91	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20121599

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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)	2.85	7.71	-41.06	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.54	-4.66	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20121601

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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)	2.85	7.77	-41.41	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.6	-6.2	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20121674

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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)	2.29	7.16	-44.88	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.9	-4.71	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.39	-33.75	2	2	1	26	233.36	4	↓ MOL2 SDF SMILES Flexibase

20121675

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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)	2.29	7.17	-45.23	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.92	-5.84	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.4	-32.51	2	2	1	26	233.36	4	↓ MOL2 SDF SMILES Flexibase

20121680

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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)	2.87	6.97	-49.47	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.72	-5.02	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	6.2	-33.42	2	2	1	26	253.778	4	↓ MOL2 SDF SMILES Flexibase

20121681

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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)	2.87	6.98	-49.95	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.69	-4.29	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	6.19	-33.81	2	2	1	26	253.778	4	↓ MOL2 SDF SMILES Flexibase

20121781

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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)	3.13	7.76	-39.41	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.58	-5.55	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20121783

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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)	3.13	7.65	-38.28	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.64	-3.9	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20121785

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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)	3.13	7.51	-41.44	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.36	-4.23	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20121787

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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)	3.13	7.75	-39.42	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	6.69	-3.55	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

37072722

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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)	3.37	7.78	-38.56	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.96	-3.83	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072723

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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)	3.37	8.12	-37.87	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.38	-3.54	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072724

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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)	3.37	8.06	-38.06	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.1	-5.07	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072725

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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)	3.37	7.82	-38.38	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.32	-3.8	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37076416

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)	1.51	6.03	-6.92	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	7.02	-37.98	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37076417

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)	1.51	5.81	-6.2	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	7.02	-37.96	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37076539

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)	2.07	6.51	-6.18	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.42	-34.86	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076540

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)	2.07	6.6	-6.08	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.61	-35.18	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076541

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)	2.07	6.78	-6.19	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.61	-35.21	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076542

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)	2.07	6.74	-7.47	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.42	-34.85	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37088141

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)	1.76	7.22	-32.3	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.25	-44.33	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088142

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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)	1.76	7.55	-30.68	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.53	-41.36	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088143

Analogs

48421326
48421327
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)	1.76	7.52	-31.1	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.7	-45.52	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088144

Analogs

48421326
48421327
20664974
20664976

Draw Identity 99% 90% 80% 70%

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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)	1.76	7.26	-32.6	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.25	-45.24	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

54958171

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)	1.88	4.81	-5.46	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

54958174

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)	1.73	5.08	-5.5	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

70089848

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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)	3.00	6.39	-5.72	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.35	-39.59	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089849

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)	3.00	6.3	-4.92	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.25	-39.98	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089850

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)	3.00	6.31	-4.64	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.27	-39.84	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70089851

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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)	3.00	6.35	-4.07	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.28	-39.57	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase

70092147

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)	2.84	3.94	-6.79	1	3	0	34	262.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.14	-44.11	2	3	1	39	263.386	5	↓ MOL2 SDF SMILES Flexibase

70092148

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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	3.91	-6.09	1	3	0	34	262.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.13	-44.41	2	3	1	39	263.386	5	↓ MOL2 SDF SMILES Flexibase

37217945

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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)	3.36	7.23	-39.33	2	2	1	29	312.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.3	-4.41	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

37217946

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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)	3.36	7.3	-38.73	2	2	1	29	312.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.37	-5.52	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

37217947

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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)	3.36	7.33	-38.78	2	2	1	29	312.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.18	-4.63	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

37217948

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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)	3.36	7.24	-39.24	2	2	1	29	312.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.29	-4.54	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14903
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 = 14903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14903&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": "14903"        

    });
</script>

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