ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35640893

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)	3.97	9.47	-8.94	1	7	0	71	419.909	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	9.79	-38.15	2	7	1	72	420.917	8	↓ MOL2 SDF SMILES Flexibase

35640895

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)	3.97	9.41	-8.89	1	7	0	71	419.909	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	9.69	-38.74	2	7	1	72	420.917	8	↓ MOL2 SDF SMILES Flexibase

35640921

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)	4.33	8.67	-9.42	1	7	0	71	442.343	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.11	-42.46	2	7	1	72	443.351	7	↓ MOL2 SDF SMILES Flexibase

35640923

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)	4.33	8.68	-9.06	1	7	0	71	442.343	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.1	-42.85	2	7	1	72	443.351	7	↓ MOL2 SDF SMILES Flexibase

35640937

Analogs

45667545

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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)	3.95	7.19	-9.38	1	7	0	71	428.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	8.91	-47.5	2	7	1	72	429.324	6	↓ MOL2 SDF SMILES Flexibase

35640938

Analogs

45667545

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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)	3.95	7.14	-9.71	1	7	0	71	428.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	8.86	-48.03	2	7	1	72	429.324	6	↓ MOL2 SDF SMILES Flexibase

35640991

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)	3.70	8.21	-9.25	1	7	0	71	407.898	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.65	-40.7	2	7	1	72	408.906	7	↓ MOL2 SDF SMILES Flexibase

35640993

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)	3.70	8.23	-9.32	1	7	0	71	407.898	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.64	-40.93	2	7	1	72	408.906	7	↓ MOL2 SDF SMILES Flexibase

35641087

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)	2.68	5.79	-11.15	1	8	0	80	389.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.56	-44.94	2	8	1	82	390.46	7	↓ MOL2 SDF SMILES Flexibase

35641089

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)	2.68	5.82	-10.53	1	8	0	80	389.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.47	-44.95	2	8	1	82	390.46	7	↓ MOL2 SDF SMILES Flexibase

35641202

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)	4.75	10.01	-9.46	1	7	0	71	429.561	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	10.46	-38.82	2	7	1	72	430.569	8	↓ MOL2 SDF SMILES Flexibase

35641204

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)	4.75	10.03	-9.06	1	7	0	71	429.561	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	10.46	-39.83	2	7	1	72	430.569	8	↓ MOL2 SDF SMILES Flexibase

35641210

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)	4.37	8.53	-9.18	1	7	0	71	415.534	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	10.26	-44.27	2	7	1	72	416.542	7	↓ MOL2 SDF SMILES Flexibase

35641212

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)	4.37	8.13	-7.73	1	7	0	71	415.534	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	10.11	-37.61	2	7	1	72	416.542	7	↓ MOL2 SDF SMILES Flexibase

35641270

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)	2.71	5.08	-12.48	1	9	0	90	419.478	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.86	-45.92	2	9	1	91	420.486	8	↓ MOL2 SDF SMILES Flexibase

35641272

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)	2.71	5.11	-11.93	1	9	0	90	419.478	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.75	-45.58	2	9	1	91	420.486	8	↓ MOL2 SDF SMILES Flexibase

35641317

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)	3.95	7.16	-9.01	1	7	0	71	428.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	8.9	-45.8	2	7	1	72	429.324	6	↓ MOL2 SDF SMILES Flexibase

35641319

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)	3.95	7.13	-8.89	1	7	0	71	428.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	8.85	-45.99	2	7	1	72	429.324	6	↓ MOL2 SDF SMILES Flexibase

35641333

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)	4.56	9.62	-9.46	1	7	0	71	415.534	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	10.06	-38.75	2	7	1	72	416.542	8	↓ MOL2 SDF SMILES Flexibase

35641335

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)	4.56	9.64	-9.12	1	7	0	71	415.534	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	10.06	-39.96	2	7	1	72	416.542	8	↓ MOL2 SDF SMILES Flexibase

35641596

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)	3.56	7.21	-9.61	1	7	0	71	427.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.94	-47.31	2	7	1	72	428.431	7	↓ MOL2 SDF SMILES Flexibase

35641598

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)	3.56	6.8	-8.65	1	7	0	71	427.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.79	-41.07	2	7	1	72	428.431	7	↓ MOL2 SDF SMILES Flexibase

35641608

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)	3.30	6.65	-10.26	1	7	0	71	393.871	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	8.39	-45.04	2	7	1	72	394.879	6	↓ MOL2 SDF SMILES Flexibase

35641610

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)	3.30	6.61	-9.75	1	7	0	71	393.871	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	8.34	-45.05	2	7	1	72	394.879	6	↓ MOL2 SDF SMILES Flexibase

35641723

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	7.76	-10.07	1	7	0	71	391.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.2	-41.48	2	7	1	72	392.451	7	↓ MOL2 SDF SMILES Flexibase

35641725

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	7.77	-9.33	1	7	0	71	391.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.2	-42.57	2	7	1	72	392.451	7	↓ MOL2 SDF SMILES Flexibase

35641874

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	8.59	-10.42	1	7	0	71	441.45	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.25	-46.04	2	7	1	72	442.458	8	↓ MOL2 SDF SMILES Flexibase

35641876

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	8.34	-11.65	1	7	0	71	441.45	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.2	-45.59	2	7	1	72	442.458	8	↓ MOL2 SDF SMILES Flexibase

35641929

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	9.02	-9.45	1	7	0	71	403.454	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.35	-38.97	2	7	1	72	404.462	8	↓ MOL2 SDF SMILES Flexibase

35641931

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	8.96	-9.4	1	7	0	71	403.454	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.25	-39.46	2	7	1	72	404.462	8	↓ MOL2 SDF SMILES Flexibase

35641941

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)	3.76	9.63	-8.96	1	7	0	71	399.491	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.97	-36.39	2	7	1	72	400.499	8	↓ MOL2 SDF SMILES Flexibase

35641943

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)	3.76	7.32	-7.79	1	7	0	71	399.491	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.32	-39.49	2	7	1	72	400.499	8	↓ MOL2 SDF SMILES Flexibase

36637060

Analogs

36637062
25806334
25806341

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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)	3.28	5.9	-9.41	2	7	0	80	407.898	6	↓ MOL2 SDF SMILES Flexibase

36637062

Analogs

36637060
25806334
25806341

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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)	3.28	6.18	-9.32	2	7	0	80	407.898	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21219
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 = 21219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21219&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": "21219"        

    });
</script>

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