ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41510854

Analogs

41512738
41584014

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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)	4.11	9.11	-40.82	2	4	1	55	356.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.88	-28.01	1	4	0	58	355.459	3	↓ MOL2 SDF SMILES Flexibase

41510975

Analogs

41512875
41584049

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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)	4.49	10.04	-40.25	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	10.61	-27.76	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41511229

Analogs

41511233

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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)	4.44	9.59	-38.12	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.36	-26.93	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41511233

Analogs

41511229

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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)	4.44	9.91	-38.34	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.48	-25.99	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41511504

Analogs

41511508

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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)	4.82	10.2	-38.03	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	10.97	-26.92	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41511508

Analogs

41511504

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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)	4.82	10.52	-38.27	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	11.09	-25.93	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41512011

Analogs

41512016
41515156
41515159
41515162

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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)	4.36	9.97	-39.29	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.54	-25.98	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41512016

Analogs

41515156
41515159
41515162
41512011

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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)	4.36	9.67	-39.99	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.43	-26.91	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41512294

Analogs

41512298
41583681
41583682
41583683

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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)	4.73	10.6	-39.73	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	11.17	-26.62	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41512298

Analogs

41583681
41583682
41583683
41512294

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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)	4.73	10.29	-40.44	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	11.06	-27.64	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41512738

Analogs

41510854

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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)	4.36	10.05	-41.35	2	4	1	55	370.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.62	-27.76	1	4	0	58	369.486	3	↓ MOL2 SDF SMILES Flexibase

41512875

Analogs

41510975

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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)	4.73	10.34	-41.54	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	11.1	-28.02	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41515156

Analogs

41515159
41515162
41512011
41512016

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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)	4.83	10.57	-39.38	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	11.12	-26.16	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41515159

Analogs

41515162
41512011
41512016
41515156

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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)	4.83	10.57	-39.06	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	11.14	-25.42	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41515162

Analogs

41512011
41512016
41515156
41515159

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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)	4.83	10.57	-38.87	2	4	1	55	384.521	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	11.13	-26.05	1	4	0	58	383.513	3	↓ MOL2 SDF SMILES Flexibase

41583681

Analogs

41583682
41583683
41512294
41512298

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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)	5.21	11.19	-39.77	2	4	1	55	398.548	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	11.75	-26.87	1	4	0	58	397.54	3	↓ MOL2 SDF SMILES Flexibase

41583682

Analogs

41583683
41583681
41512294
41512298

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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)	5.21	11.2	-39.41	2	4	1	55	398.548	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	11.77	-26.21	1	4	0	58	397.54	3	↓ MOL2 SDF SMILES Flexibase

41583683

Analogs

41583681
41583682
41512294
41512298

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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)	5.21	11.2	-39.32	2	4	1	55	398.548	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	11.76	-26.71	1	4	0	58	397.54	3	↓ MOL2 SDF SMILES Flexibase

41586166

Analogs

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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)	4.22	10.64	-49.92	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.37	-10.54	1	6	0	80	427.522	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.4	-35.38	1	6	0	84	427.522	6	↓ MOL2 SDF SMILES Flexibase

41586200

Analogs

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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)	4.59	11.58	-49.93	2	6	1	81	442.557	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.29	-11.54	1	6	0	80	441.549	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	12.15	-33.23	1	6	0	84	441.549	6	↓ MOL2 SDF SMILES Flexibase

41586219

Analogs

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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)	3.84	10.3	-50.21	2	6	1	81	414.503	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.61	-42.34	0	6	-1	83	412.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.86	-33.45	1	6	0	84	413.495	6	↓ MOL2 SDF SMILES Flexibase

41586254

Analogs

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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)	4.22	10.64	-50.69	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.16	-44.99	0	6	-1	83	426.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.4	-10.89	1	6	0	80	427.522	6	↓ MOL2 SDF SMILES Flexibase

41586345

Analogs

41586346

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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)	4.22	10.94	-45.09	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.28	-43.12	0	6	-1	83	426.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.68	-10.54	1	6	0	80	427.522	6	↓ MOL2 SDF SMILES Flexibase

41586346

Analogs

41586345

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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)	4.22	10.63	-45.51	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.19	-45.12	0	6	-1	83	426.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.39	-29.66	1	6	0	84	427.522	6	↓ MOL2 SDF SMILES Flexibase

41586413

Analogs

41586414

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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)	4.59	11.56	-44.89	2	6	1	81	442.557	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.88	-43.56	0	6	-1	83	440.541	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	9.3	-10.64	1	6	0	80	441.549	6	↓ MOL2 SDF SMILES Flexibase

41586414

Analogs

41586413

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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)	4.59	11.24	-45.3	2	6	1	81	442.557	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.79	-45.43	0	6	-1	83	440.541	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	9.03	-10.1	1	6	0	80	441.549	6	↓ MOL2 SDF SMILES Flexibase

41586451

Analogs

41586452

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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)	3.84	10.3	-45.38	2	6	1	81	414.503	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.62	-42.28	0	6	-1	83	412.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.87	-29.08	1	6	0	84	413.495	6	↓ MOL2 SDF SMILES Flexibase

41586452

Analogs

41586451

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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)	3.84	9.99	-45.82	2	6	1	81	414.503	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.53	-44.28	0	6	-1	83	412.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.74	-29.91	1	6	0	84	413.495	6	↓ MOL2 SDF SMILES Flexibase

41586521

Analogs

41586522

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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)	4.22	10.91	-45.25	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.24	-42.71	0	6	-1	83	426.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.49	-28.99	1	6	0	84	427.522	6	↓ MOL2 SDF SMILES Flexibase

41586522

Analogs

41586521

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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)	4.22	10.59	-45.66	2	6	1	81	428.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.15	-44.6	0	6	-1	83	426.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.38	-10.18	1	6	0	80	427.522	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537527
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 = 537527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537527&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": "537527"        

    });
</script>

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