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35640652

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)	4.05	7.96	-43.6	3	7	1	78	454.378	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	6.6	-6.38	2	7	0	74	453.37	8	↓ MOL2 SDF SMILES Flexibase

35640654

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)	4.05	7.63	-44.83	3	7	1	78	454.378	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	6.52	-6.39	2	7	0	74	453.37	8	↓ MOL2 SDF SMILES Flexibase

35640660

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)	3.42	7.5	-43	3	7	1	78	419.933	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.14	-6.3	2	7	0	74	418.925	8	↓ MOL2 SDF SMILES Flexibase

35640662

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)	3.42	7.17	-43.82	3	7	1	78	419.933	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.06	-6.2	2	7	0	74	418.925	8	↓ MOL2 SDF SMILES Flexibase

35640672

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)	2.84	5.53	-46.87	3	9	1	97	433.529	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.26	-10.9	2	9	0	92	432.521	8	↓ MOL2 SDF SMILES Flexibase

35640674

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)	2.84	5.49	-46	3	9	1	97	433.529	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.21	-11.55	2	9	0	92	432.521	8	↓ MOL2 SDF SMILES Flexibase

35640680

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)	3.45	7.44	-44.62	3	7	1	78	407.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.17	-8.18	2	7	0	74	406.914	6	↓ MOL2 SDF SMILES Flexibase

35640682

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)	3.45	7.39	-45.18	3	7	1	78	407.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.12	-8.03	2	7	0	74	406.914	6	↓ MOL2 SDF SMILES Flexibase

35640692

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)	1.77	6.12	-54.72	3	9	1	97	419.502	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.76	-11.12	2	9	0	92	418.494	8	↓ MOL2 SDF SMILES Flexibase

35640694

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)	1.77	6	-51.13	3	9	1	97	419.502	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.66	-11.73	2	9	0	92	418.494	8	↓ MOL2 SDF SMILES Flexibase

35640696

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)	2.44	6.04	-48.6	3	9	1	97	433.529	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.75	-11.29	2	9	0	92	432.521	8	↓ MOL2 SDF SMILES Flexibase

35640698

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)	2.44	5.98	-49.1	3	9	1	97	433.529	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.7	-12.07	2	9	0	92	432.521	8	↓ MOL2 SDF SMILES Flexibase

35640704

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)	4.47	9.31	-42.13	3	7	1	78	441.596	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.96	-6.74	2	7	0	74	440.588	9	↓ MOL2 SDF SMILES Flexibase

35640706

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)	4.47	8.98	-43.78	3	7	1	78	441.596	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.9	-6.69	2	7	0	74	440.588	9	↓ MOL2 SDF SMILES Flexibase

35640708

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)	4.20	8.91	-44.73	3	7	1	78	429.585	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	7.75	-6.84	2	7	0	74	428.577	8	↓ MOL2 SDF SMILES Flexibase

35640710

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)	4.20	8.91	-45.52	3	7	1	78	429.585	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	7.58	-6.54	2	7	0	74	428.577	8	↓ MOL2 SDF SMILES Flexibase

35640712

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)	4.88	10.72	-44.35	3	7	1	78	443.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9.44	-8.12	2	7	0	74	442.604	8	↓ MOL2 SDF SMILES Flexibase

35640714

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)	4.88	10.74	-44.51	3	7	1	78	443.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	9.46	-7.76	2	7	0	74	442.604	8	↓ MOL2 SDF SMILES Flexibase

35640735

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)	4.05	9.35	-50.88	3	7	1	78	454.378	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.02	-7.08	2	7	0	74	453.37	8	↓ MOL2 SDF SMILES Flexibase

35640737

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)	4.05	9.32	-46.55	3	7	1	78	454.378	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	7.98	-7.47	2	7	0	74	453.37	8	↓ MOL2 SDF SMILES Flexibase

35640739

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)	4.08	7.87	-44.18	3	7	1	78	442.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.59	-7.64	2	7	0	74	441.359	6	↓ MOL2 SDF SMILES Flexibase

35640741

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)	4.08	7.84	-44.35	3	7	1	78	442.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.56	-7.28	2	7	0	74	441.359	6	↓ MOL2 SDF SMILES Flexibase

35640743

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)	4.28	8.91	-42.06	3	7	1	78	427.569	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.57	-6.85	2	7	0	74	426.561	9	↓ MOL2 SDF SMILES Flexibase

35640744

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)	4.28	8.58	-43.81	3	7	1	78	427.569	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.5	-6.69	2	7	0	74	426.561	9	↓ MOL2 SDF SMILES Flexibase

35640750

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)	3.63	7.86	-45	3	7	1	78	401.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	6.54	-6.91	2	7	0	74	400.523	7	↓ MOL2 SDF SMILES Flexibase

35640752

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)	3.63	7.78	-44.43	3	7	1	78	401.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	6.45	-7.31	2	7	0	74	400.523	7	↓ MOL2 SDF SMILES Flexibase

35640758

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)	3.16	8.06	-45.86	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.73	-6.9	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640760

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)	3.16	8.84	-51.17	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.5	-8.12	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640765

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)	2.15	5.23	-45.97	3	8	1	88	389.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.9	-7.7	2	8	0	83	388.468	7	↓ MOL2 SDF SMILES Flexibase

35640767

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)	2.15	5.16	-46.32	3	8	1	88	389.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.83	-8.13	2	8	0	83	388.468	7	↓ MOL2 SDF SMILES Flexibase

35640769

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)	3.75	8.66	-48.97	3	7	1	78	442.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.3	-8.57	2	7	0	74	441.359	7	↓ MOL2 SDF SMILES Flexibase

35640771

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)	3.75	9.39	-54.12	3	7	1	78	442.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.05	-9.04	2	7	0	74	441.359	7	↓ MOL2 SDF SMILES Flexibase

35640773

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)	3.38	7.14	-47.66	3	7	1	78	428.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.78	-9.41	2	7	0	74	427.332	6	↓ MOL2 SDF SMILES Flexibase

35640775

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)	3.38	7.82	-47.84	3	7	1	78	428.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.48	-9.68	2	7	0	74	427.332	6	↓ MOL2 SDF SMILES Flexibase

35640781

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)	2.93	7.05	-43.19	3	7	1	78	403.478	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.71	-7.49	2	7	0	74	402.47	8	↓ MOL2 SDF SMILES Flexibase

35640783

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)	2.93	6.72	-45.56	3	7	1	78	403.478	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.64	-7.29	2	7	0	74	402.47	8	↓ MOL2 SDF SMILES Flexibase

35640801

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)	2.55	5.89	-46.01	3	8	1	88	403.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.72	-8.63	2	8	0	83	402.495	8	↓ MOL2 SDF SMILES Flexibase

35640803

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)	2.55	5.88	-47.65	3	8	1	88	403.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.56	-8.33	2	8	0	83	402.495	8	↓ MOL2 SDF SMILES Flexibase

35640833

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)	4.02	9.3	-49.08	3	7	1	78	455.501	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.03	-9.09	2	7	0	74	454.493	8	↓ MOL2 SDF SMILES Flexibase

35640835

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)	4.02	9.05	-46.03	3	7	1	78	455.501	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	7.78	-10.23	2	7	0	74	454.493	8	↓ MOL2 SDF SMILES Flexibase

35640837

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)	2.97	7.57	-55.02	3	7	1	78	427.447	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	6.22	-10.32	2	7	0	74	426.439	7	↓ MOL2 SDF SMILES Flexibase

35640839

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)	2.97	6.56	-49.24	3	7	1	78	427.447	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.2	-9.17	2	7	0	74	426.439	7	↓ MOL2 SDF SMILES Flexibase

35640849

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)	3.44	9.64	-45.42	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.35	-7.67	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640851

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)	3.44	9.58	-45.08	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.3	-7.91	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640861

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)	3.21	7.66	-42.36	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	6.32	-7.1	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640863

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)	3.21	7.34	-44.11	3	7	1	78	399.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	6.25	-6.95	2	7	0	74	398.507	8	↓ MOL2 SDF SMILES Flexibase

35640865

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)	3.89	10.31	-45.31	3	7	1	78	413.542	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.03	-7.61	2	7	0	74	412.534	8	↓ MOL2 SDF SMILES Flexibase

35640867

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)	3.89	10.26	-45.08	3	7	1	78	413.542	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.97	-8.05	2	7	0	74	412.534	8	↓ MOL2 SDF SMILES Flexibase

35640925

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)	3.74	9.9	-17.32	1	8	0	82	483.396	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	10.32	-53.38	2	8	1	83	484.404	7	↓ MOL2 SDF SMILES Flexibase

35640927

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)	3.74	8.82	-12.24	1	8	0	82	483.396	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	10.85	-50.27	2	8	1	83	484.404	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21202
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 = 21202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21202&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": "21202"        

    });
</script>

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