ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906160

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)	2.36	7.5	-41.58	2	3	1	37	239.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.14	-6.92	1	3	0	32	238.375	6	↓ MOL2 SDF SMILES Flexibase

52891045

Analogs

37804440
37804441
37825348
37825349
37825350

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Popular Name: ethyl ethyl

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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)	2.58	11.18	-40.03	1	5	1	51	311.446	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	9.18	-13.15	0	5	0	50	310.438	9	↓ MOL2 SDF SMILES Flexibase

52891047

Analogs

37804440
37804441
37825348
37825349
37825350

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Popular Name: ethyl ethyl

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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)	2.58	11.17	-39.83	1	5	1	51	311.446	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	9.16	-13.43	0	5	0	50	310.438	9	↓ MOL2 SDF SMILES Flexibase

62842969

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.23	6.29	-72.58	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	4.93	-48.5	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62845384

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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)	0.57	6.78	-71.86	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	5.42	-48.84	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62845493

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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)	1.12	7.55	-72.13	2	5	0	77	282.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	6.19	-49.27	1	5	-1	72	281.376	7	↓ MOL2 SDF SMILES Flexibase

62870459

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.23	6.74	-78.4	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	5.37	-53.58	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62870460

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.23	6.71	-78.36	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	5.38	-53.41	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62870889

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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)	0.57	7.24	-77.47	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	5.82	-51.39	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62870890

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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)	0.57	7.17	-77.19	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	5.87	-51.53	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62871285

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)	1.12	7.99	-78.26	2	5	0	77	282.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	6.59	-51.82	1	5	-1	72	281.376	7	↓ MOL2 SDF SMILES Flexibase

62871286

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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)	1.12	7.94	-78	2	5	0	77	282.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	6.62	-51.97	1	5	-1	72	281.376	7	↓ MOL2 SDF SMILES Flexibase

62957879

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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)	1.86	6.85	-41.56	2	3	1	37	239.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.49	-6.76	1	3	0	32	238.375	5	↓ MOL2 SDF SMILES Flexibase

62958100

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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	7.34	-41.81	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.98	-6.64	1	3	0	32	252.402	6	↓ MOL2 SDF SMILES Flexibase

69238528

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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)	0.96	8.61	-65.62	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	6.57	-49.13	0	5	-1	64	267.349	6	↓ MOL2 SDF SMILES Flexibase

69264938

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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)	-0.63	4.81	-42.9	4	6	1	80	283.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	2.77	-14.12	3	6	0	79	282.388	6	↓ MOL2 SDF SMILES Flexibase

69794098

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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)	1.53	6.81	-41.69	2	3	1	37	225.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.45	-7.04	1	3	0	32	224.348	4	↓ MOL2 SDF SMILES Flexibase

37814349

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)	-0.22	5.68	-45.48	2	5	1	55	285.408	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	4.32	-10.91	1	5	0	51	284.4	9	↓ MOL2 SDF SMILES Flexibase

37815304

Analogs

48607625
48607626
48752694
48752696
48753676

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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)	-0.50	3.82	-50.03	3	5	1	66	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	2.46	-18.13	2	5	0	61	253.346	5	↓ MOL2 SDF SMILES Flexibase

37815305

Analogs

48607625
48607626
48752694
48752696
48753676

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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)	-0.50	3.82	-49.95	3	5	1	66	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	2.46	-18.51	2	5	0	61	253.346	5	↓ MOL2 SDF SMILES Flexibase

37819054

Analogs

42286440
47470285
47470890
48544797

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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)	0.22	4.5	-46.95	3	5	1	66	268.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	3.14	-12.8	2	5	0	61	267.373	6	↓ MOL2 SDF SMILES Flexibase

37819480

Analogs

42286440
48544797

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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)	1.29	6.04	-46.95	3	5	1	66	296.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.67	-12.29	2	5	0	61	295.427	8	↓ MOL2 SDF SMILES Flexibase

37820033

Analogs

41625460
41625462
48573891
48573895
48573900

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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)	-0.10	2.27	-51.98	3	6	1	83	304.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	0.9	-17.21	2	6	0	79	303.428	7	↓ MOL2 SDF SMILES Flexibase

37820034

Analogs

41625460
41625462
48573891
48573895
48573900

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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)	-0.10	2.26	-52.4	3	6	1	83	304.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	0.88	-17.92	2	6	0	79	303.428	7	↓ MOL2 SDF SMILES Flexibase

37820240

Analogs

48905041

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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)	-0.11	2.29	-52.52	3	6	1	83	304.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	0.92	-15.15	2	6	0	79	303.428	7	↓ MOL2 SDF SMILES Flexibase

37820480

Analogs

41625460
48573891
48573895
48573900
48573904

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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)	-0.71	-0.36	-52.65	5	7	1	109	305.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.71	-0.7	-68.97	4	7	0	111	304.416	7	↓ MOL2 SDF SMILES Flexibase

37820481

Analogs

41625460
48573891
48573895
48573900
48573904

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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)	-0.71	-0.33	-52.3	5	7	1	109	305.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.71	-0.7	-68.99	4	7	0	111	304.416	7	↓ MOL2 SDF SMILES Flexibase

37820825

Analogs

47795960
48475485
48475488
49090497
49090499

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Popular Name: ethyl ethyl

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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)	2.39	4.2	-49.24	3	6	1	75	284.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	2.84	-16	2	6	0	71	283.372	7	↓ MOL2 SDF SMILES Flexibase

37820826

Analogs

47795960
48475485
48475488
49090497
49090499

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Popular Name: ethyl ethyl

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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)	2.39	4.2	-49.18	3	6	1	75	284.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	2.84	-16.32	2	6	0	71	283.372	7	↓ MOL2 SDF SMILES Flexibase

37820961

Analogs

48543773
48543774
48575695
48575719
48575722

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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)	-0.20	1.73	-51.08	5	6	1	92	269.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.36	-12.4	4	6	0	87	268.361	6	↓ MOL2 SDF SMILES Flexibase

37820962

Analogs

48543773
48543774
48575695
48575719
48575722

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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)	-0.20	1.73	-51.07	5	6	1	92	269.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.36	-12.53	4	6	0	87	268.361	6	↓ MOL2 SDF SMILES Flexibase

37821214

Analogs

48024756
48024771
48025083
48606697

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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)	-0.07	2.86	-49.54	4	5	1	80	254.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	1.5	-14.05	3	5	0	75	253.346	6	↓ MOL2 SDF SMILES Flexibase

37821633

Analogs

48543775
48543776
48543777
48572431
48572434

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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)	-0.20	2.68	-54.1	4	5	1	80	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.32	-12.74	3	5	0	75	253.346	5	↓ MOL2 SDF SMILES Flexibase

37821634

Analogs

48543775
48543776
48543777
48572431
48572434

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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)	-0.20	2.7	-54.06	4	5	1	80	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.34	-11.89	3	5	0	75	253.346	5	↓ MOL2 SDF SMILES Flexibase

37821635

Analogs

48543775
48543776
48543777
48572431
48572434

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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)	-0.20	2.73	-53.58	4	5	1	80	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.35	-11.67	3	5	0	75	253.346	5	↓ MOL2 SDF SMILES Flexibase

37821636

Analogs

48543775
48543776
48543777
48572431
48572434

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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)	-0.20	2.95	-51.64	4	5	1	80	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.59	-14.53	3	5	0	75	253.346	5	↓ MOL2 SDF SMILES Flexibase

37822156

Analogs

48573946
48573949
49000453
49000454

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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)	0.29	2.82	-50.67	3	6	1	83	318.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.44	-15.16	2	6	0	79	317.455	8	↓ MOL2 SDF SMILES Flexibase

37822157

Analogs

48573946
48573949
49000453
49000454

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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)	0.29	2.81	-50.99	3	6	1	83	318.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.45	-14.91	2	6	0	79	317.455	8	↓ MOL2 SDF SMILES Flexibase

37822576

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)	1.80	6.75	-41.53	2	3	1	37	225.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.38	-6.95	1	3	0	32	224.348	5	↓ MOL2 SDF SMILES Flexibase

37825358

Analogs

52891045
52891047

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Popular Name: ethyl ethyl

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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)	1.10	7.96	-46.61	2	5	1	63	269.365	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.61	-13.65	1	5	0	59	268.357	7	↓ MOL2 SDF SMILES Flexibase

37825359

Analogs

52891045
52891047

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.10	7.96	-45.83	2	5	1	63	269.365	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.6	-12.78	1	5	0	59	268.357	7	↓ MOL2 SDF SMILES Flexibase

37825999

Analogs

47771794
52209608
52209610
19843240

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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	9.62	-95.1	3	4	2	41	297.487	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.26	-45.8	2	4	1	37	296.479	9	↓ MOL2 SDF SMILES Flexibase

37826054

Analogs

47771794
19843240

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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)	1.44	8.63	-92.11	3	4	2	41	283.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	7.26	-43.09	2	4	1	37	282.452	7	↓ MOL2 SDF SMILES Flexibase

37826135

Analogs

47771794
47772396
52209608
52209610
19843240

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)	0.77	7.45	-89.7	3	4	2	41	255.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	6.09	-43.01	2	4	1	37	254.398	6	↓ MOL2 SDF SMILES Flexibase

37826257

Analogs

47771794
47772396
52209608
52209610
19843240

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)	1.52	8.8	-88.87	3	4	2	41	283.46	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	7.17	-41.19	2	4	1	37	282.452	8	↓ MOL2 SDF SMILES Flexibase

37826313

Analogs

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)	-0.51	1.91	-48.37	4	6	1	86	298.407	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	0.56	-14.06	3	6	0	82	297.399	8	↓ MOL2 SDF SMILES Flexibase

37827388

Analogs

37253345
36300889
19385526
36990360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	7.55	-93.06	3	4	2	41	269.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	6.22	-40.25	2	4	1	37	268.425	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16633
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 = 16633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16633&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": "16633"        

    });
</script>

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