ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27316131

Analogs

34972742
34972744

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	5.58	-10.51	1	6	0	66	372.391	5	↓ MOL2 SDF SMILES Flexibase

27316138

Analogs

34972742
34972744

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	5.29	-10.27	1	6	0	66	372.391	5	↓ MOL2 SDF SMILES Flexibase

34560536

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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	10.41	-46.55	3	6	1	70	419.634	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	8.2	-10.67	2	6	0	69	418.626	15	↓ MOL2 SDF SMILES Flexibase

34560537

Analogs

20271130
20271132

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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)	5.82	15.25	-46.38	2	9	1	105	464.631	17	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.82	13.04	-10.27	1	9	0	104	463.623	17	↓ MOL2 SDF SMILES Flexibase

34560538

Analogs

14964597
14964601

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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)	4.85	10.91	-45.09	3	6	1	70	433.661	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.77	-10.59	2	6	0	69	432.653	15	↓ MOL2 SDF SMILES Flexibase

34560540

Analogs

14964597
14964601

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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)	6.20	14.95	-45.13	2	5	1	50	529.531	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.20	12.74	-9.17	1	5	0	48	528.523	15	↓ MOL2 SDF SMILES Flexibase

34560541

Analogs

20271132
14964601

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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)	5.92	14.49	-45.31	2	5	1	50	482.531	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	12.27	-9.28	1	5	0	48	481.523	15	↓ MOL2 SDF SMILES Flexibase

34560542

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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)	4.55	11.31	-55.15	2	8	1	93	497.726	17	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	9.09	-19.08	1	8	0	92	496.718	17	↓ MOL2 SDF SMILES Flexibase

35367798

Analogs

37864579

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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)	2.45	6.54	-35.54	3	5	1	64	277.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.24	-11.53	2	5	0	62	276.384	5	↓ MOL2 SDF SMILES Flexibase

35367800

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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)	0.37	4.56	-39.05	3	6	1	73	265.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.26	-14.7	2	6	0	72	264.329	4	↓ MOL2 SDF SMILES Flexibase

35367801

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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)	2.19	6.1	-35.5	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.8	-11.39	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367802

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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)	2.19	6.08	-35.36	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.77	-11.07	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367804

Analogs

37864579

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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)	1.93	6.27	-35.7	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.97	-11.54	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367811

Analogs

37864579
11568702

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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)	1.98	6.1	-33.91	3	5	1	64	277.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.8	-10.07	2	5	0	62	276.384	3	↓ MOL2 SDF SMILES Flexibase

35367812

Analogs

11568700

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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)	1.63	5.33	-35.4	3	5	1	64	263.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.02	-11.39	2	5	0	62	262.357	3	↓ MOL2 SDF SMILES Flexibase

35367813

Analogs

11568700

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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)	1.63	5.32	-35.28	3	5	1	64	263.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.01	-11.03	2	5	0	62	262.357	3	↓ MOL2 SDF SMILES Flexibase

35367814

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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)	1.20	4.63	-40.9	3	5	1	64	289.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.32	-14.67	2	5	0	62	288.273	3	↓ MOL2 SDF SMILES Flexibase

35367827

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)	0.06	1.12	-11.37	2	7	0	83	285.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	1.41	-37.63	3	7	1	84	286.381	3	↓ MOL2 SDF SMILES Flexibase

35367829

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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)	0.82	2.66	-10.99	2	7	0	83	313.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	2.99	-37.95	3	7	1	84	314.435	5	↓ MOL2 SDF SMILES Flexibase

35367830

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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)	0.62	1.12	-11.07	2	6	0	80	292.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.43	-38.17	3	6	1	81	293.319	3	↓ MOL2 SDF SMILES Flexibase

35367831

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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)	1.50	3.19	-12.66	2	6	0	80	298.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.49	-39.02	3	6	1	81	299.42	5	↓ MOL2 SDF SMILES Flexibase

35367832

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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)	0.94	2.41	-12.6	2	6	0	80	284.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.71	-38.68	3	6	1	81	285.393	4	↓ MOL2 SDF SMILES Flexibase

35367834

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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)	1.36	7.35	-13.33	0	7	0	82	298.73	4	↓ MOL2 SDF SMILES Flexibase

35367835

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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)	1.45	7.17	-11.7	0	7	0	82	298.73	3	↓ MOL2 SDF SMILES Flexibase

35367836

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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)	1.45	7.17	-13.29	0	7	0	82	298.73	3	↓ MOL2 SDF SMILES Flexibase

35367837

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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	3.97	-35.93	4	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.65	-11.89	3	6	0	74	263.345	3	↓ MOL2 SDF SMILES Flexibase

35367838

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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)	2.33	4.74	-35.85	4	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.42	-11.75	3	6	0	74	277.372	4	↓ MOL2 SDF SMILES Flexibase

35367839

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	4.41	-34.63	4	6	1	76	278.38	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.09	-11.19	3	6	0	74	277.372	2	↓ MOL2 SDF SMILES Flexibase

35367840

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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)	1.56	4.04	-35.71	4	6	1	76	264.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.71	-11.99	3	6	0	74	263.345	2	↓ MOL2 SDF SMILES Flexibase

35367841

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	3.28	-34.43	3	6	1	73	237.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.98	-9.34	2	6	0	72	236.275	2	↓ MOL2 SDF SMILES Flexibase

35367842

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Popular Name: isobutyl isobutyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.66	-33.85	3	6	1	73	279.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.35	-8.74	2	6	0	72	278.356	4	↓ MOL2 SDF SMILES Flexibase

35367843

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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)	-0.04	0.86	-36.86	5	6	1	90	222.272	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	0.55	-12.42	4	6	0	88	221.264	1	↓ MOL2 SDF SMILES Flexibase

35367847

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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)	-0.41	4.72	-90.73	4	6	2	68	265.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.51	-31.26	3	6	1	67	264.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	4.37	-39.18	3	6	1	67	264.353	3	↓ MOL2 SDF SMILES Flexibase

35367849

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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)	0.67	1.45	-30.72	4	6	1	76	264.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.63	-90.97	5	6	2	77	265.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.31	-39.32	4	6	1	76	264.353	4	↓ MOL2 SDF SMILES Flexibase

35367850

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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)	1.48	2.75	-29.48	4	6	1	76	292.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.93	-90.76	5	6	2	77	293.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.61	-38.79	4	6	1	76	292.407	4	↓ MOL2 SDF SMILES Flexibase

35367851

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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)	0.79	6.62	-91.06	4	6	2	68	293.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.43	-30.52	3	6	1	67	292.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	6.31	-38.47	3	6	1	67	292.407	5	↓ MOL2 SDF SMILES Flexibase

35367852

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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)	1.42	2.96	-30.57	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.14	-91.75	5	6	2	77	293.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.82	-39.72	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

35367853

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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)	-0.58	-0.89	-31.19	5	6	1	90	236.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	1.27	-90.09	6	6	2	91	237.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	0.97	-39.86	5	6	1	90	236.299	3	↓ MOL2 SDF SMILES Flexibase

35367854

Analogs

43446658
43447467

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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)	0.92	3.94	-29.79	3	6	1	73	265.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	3.63	-8.04	2	6	0	72	264.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.11	-91.41	4	6	2	74	266.345	5	↓ MOL2 SDF SMILES Flexibase

35367855

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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)	1.50	3.22	-30.86	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.4	-90.65	5	6	2	77	293.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.09	-39.4	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

35367856

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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)	1.50	3.22	-30.86	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.4	-90.65	5	6	2	77	293.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.09	-39.36	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

35367857

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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)	0.97	2.25	-30.52	4	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.44	-90.92	5	6	2	77	279.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.12	-39.15	4	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase

35367858

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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)	-0.43	-0.67	-41.27	6	8	1	119	279.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	1.46	-103.64	7	8	2	120	280.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	-0.99	-20.29	5	8	0	118	278.316	3	↓ MOL2 SDF SMILES Flexibase

35367862

Analogs

42461791
43411341
45689406

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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)	1.36	5.26	-33.87	3	4	1	47	221.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.09	-5.19	2	4	0	45	220.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	5.58	-84.3	4	4	2	48	222.336	2	↓ MOL2 SDF SMILES Flexibase

35367866

Analogs

42461791

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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)	1.47	5.49	-72.87	4	5	2	51	279.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.05	-5.01	2	5	0	49	277.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.17	-37.25	3	5	1	50	278.424	6	↓ MOL2 SDF SMILES Flexibase

35367869

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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)	0.47	2.52	-33.4	3	5	1	70	218.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	2.22	-9.31	2	5	0	69	217.276	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	4.76	-102.03	4	5	2	72	219.292	2	↓ MOL2 SDF SMILES Flexibase

35367870

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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	6.21	-91.21	4	6	2	68	293.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.02	-30.73	3	6	1	67	292.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5.9	-38.8	3	6	1	67	292.407	4	↓ MOL2 SDF SMILES Flexibase

35367879

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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)	0.08	0.86	-11.97	3	7	0	98	274.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	1.17	-33.91	4	7	1	100	275.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	3.33	-99.31	5	7	2	101	276.344	4	↓ MOL2 SDF SMILES Flexibase

35367881

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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)	0.30	8.14	-24.28	0	8	0	99	292.295	4	↓ MOL2 SDF SMILES Flexibase

35367882

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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)	-0.25	1.64	-17.6	3	7	0	98	288.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	1.95	-38.85	4	7	1	100	289.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	4.1	-103.08	5	7	2	101	290.371	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4147
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 = 4147 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4147&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": "4147"        

    });
</script>

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