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ZINC Item

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35367660

Analogs

37864578

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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)	1.95	5.49	-36.93	3	5	1	64	263.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.03	-11.41	2	5	0	62	262.357	4	↓ MOL2 SDF SMILES Flexibase

35367662

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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)	0.88	3.95	-36.92	3	5	1	64	235.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.48	-11.64	2	5	0	62	234.303	2	↓ MOL2 SDF SMILES Flexibase

35367663

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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)	1.71	4.6	-37.54	3	5	1	64	263.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	4.13	-11.34	2	5	0	62	262.357	2	↓ MOL2 SDF SMILES Flexibase

35367664

Analogs

37864578

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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	6.27	-36.87	3	5	1	64	277.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	5.81	-11.36	2	5	0	62	276.384	5	↓ MOL2 SDF SMILES Flexibase

35367666

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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	4.29	-40.38	3	6	1	73	265.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	3.83	-14.6	2	6	0	72	264.329	4	↓ MOL2 SDF SMILES Flexibase

35367667

Analogs

37864578

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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	5.83	-36.86	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.37	-11.05	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367668

Analogs

37864578

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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	5.81	-36.73	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.35	-10.75	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367670

Analogs

37864578

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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	6.01	-36.95	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.54	-11.28	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367675

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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)	2.13	5.52	-36.69	3	5	1	64	277.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.26	-10.8	2	5	0	62	276.384	4	↓ MOL2 SDF SMILES Flexibase

35367679

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37864578

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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	5.83	-35.11	3	5	1	64	277.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.37	-9.91	2	5	0	62	276.384	3	↓ MOL2 SDF SMILES Flexibase

35367680

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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	5.07	-36.77	3	5	1	64	263.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.6	-11.05	2	5	0	62	262.357	3	↓ MOL2 SDF SMILES Flexibase

35367681

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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	5.05	-36.64	3	5	1	64	263.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.59	-10.79	2	5	0	62	262.357	3	↓ MOL2 SDF SMILES Flexibase

35367682

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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	4.38	-42.13	3	5	1	64	289.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.91	-13.76	2	5	0	62	288.273	3	↓ MOL2 SDF SMILES Flexibase

35367698

Analogs

37864578

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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)	1.66	5.31	-36.08	3	5	1	64	263.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.84	-10.84	2	5	0	62	262.357	3	↓ MOL2 SDF SMILES Flexibase

35367703

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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	1.15	-38.59	3	7	1	84	286.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.69	-11.82	2	7	0	83	285.373	3	↓ MOL2 SDF SMILES Flexibase

35367705

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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	2.7	-38.92	3	7	1	84	314.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	2.22	-11.66	2	7	0	83	313.427	5	↓ MOL2 SDF SMILES Flexibase

35367706

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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	1.18	-39.5	3	6	1	81	293.319	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	0.71	-12.39	2	6	0	80	292.311	3	↓ MOL2 SDF SMILES Flexibase

35367707

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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	-39.64	3	6	1	81	299.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	2.76	-13.03	2	6	0	80	298.412	5	↓ MOL2 SDF SMILES Flexibase

35367708

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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	2.44	-39.42	3	6	1	81	285.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	1.97	-13	2	6	0	80	284.385	4	↓ MOL2 SDF SMILES Flexibase

35367710

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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	0.74	-39.48	3	6	1	81	257.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.28	-13.62	2	6	0	80	256.331	2	↓ MOL2 SDF SMILES Flexibase

35367711

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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	7.07	-18.03	0	7	0	82	298.73	4	↓ MOL2 SDF SMILES Flexibase

35367712

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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	6.88	-18.62	0	7	0	82	298.73	3	↓ MOL2 SDF SMILES Flexibase

35367713

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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	6.88	-17.31	0	7	0	82	298.73	3	↓ MOL2 SDF SMILES Flexibase

35367714

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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	3.68	-37.53	4	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.2	-11.73	3	6	0	74	263.345	3	↓ MOL2 SDF SMILES Flexibase

35367715

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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	4.45	-37.41	4	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	3.97	-11.63	3	6	0	74	277.372	4	↓ MOL2 SDF SMILES Flexibase

35367716

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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	4.12	-36.17	4	6	1	76	278.38	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	3.64	-11.05	3	6	0	74	277.372	2	↓ MOL2 SDF SMILES Flexibase

35367717

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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	3.75	-37.29	4	6	1	76	264.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.27	-11.8	3	6	0	74	263.345	2	↓ MOL2 SDF SMILES Flexibase

35367718

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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	3.01	-36.04	3	6	1	73	237.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.55	-9.67	2	6	0	72	236.275	2	↓ MOL2 SDF SMILES Flexibase

35367719

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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	5.39	-35.46	3	6	1	73	279.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.93	-9.03	2	6	0	72	278.356	4	↓ MOL2 SDF SMILES Flexibase

35367720

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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	0.6	-38.56	5	6	1	90	222.272	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	0.14	-11.61	4	6	0	88	221.264	1	↓ MOL2 SDF SMILES Flexibase

35367730

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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	2.29	-33.34	3	6	1	67	264.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	1.78	-11.79	2	6	0	66	263.345	3	↓ MOL2 SDF SMILES Flexibase

35367733

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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	1.2	-32.91	4	6	1	76	264.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	0.74	-11.21	3	6	0	74	263.345	4	↓ MOL2 SDF SMILES Flexibase

35367734

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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	2.51	-31.56	4	6	1	76	292.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.04	-10.09	3	6	0	74	291.399	4	↓ MOL2 SDF SMILES Flexibase

35367735

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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	4.18	-32.67	3	6	1	67	292.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.72	-10.96	2	6	0	66	291.399	5	↓ MOL2 SDF SMILES Flexibase

35367736

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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	2.71	-32.59	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.25	-10.83	3	6	0	74	291.399	5	↓ MOL2 SDF SMILES Flexibase

35367738

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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	-1.15	-33.26	5	6	1	90	236.299	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	-1.61	-11.56	4	6	0	88	235.291	3	↓ MOL2 SDF SMILES Flexibase

35367739

Analogs

43446657
43447465

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.92	3.7	-31.62	3	6	1	73	265.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.23	-9.08	2	6	0	72	264.329	5	↓ MOL2 SDF SMILES Flexibase

35367740

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.97	-32.43	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	2.51	-10.86	3	6	0	74	291.399	5	↓ MOL2 SDF SMILES Flexibase

35367741

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.97	-33.19	4	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	2.51	-10.25	3	6	0	74	291.399	5	↓ MOL2 SDF SMILES Flexibase

35367742

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)	0.96	2.01	-32.61	4	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.54	-11.02	3	6	0	74	277.372	4	↓ MOL2 SDF SMILES Flexibase

35367743

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)	-0.43	-0.94	-43.17	6	8	1	119	279.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	-1.4	-21.94	5	8	0	118	278.316	3	↓ MOL2 SDF SMILES Flexibase

35367747

Analogs

36221190
42461773
45689238

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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	5.3	-80.68	4	4	2	48	222.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.69	-4.9	2	4	0	45	220.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	3.15	-27.88	3	4	1	47	221.328	2	↓ MOL2 SDF SMILES Flexibase

35367749

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)	0.05	-0.75	-30.2	4	5	1	67	223.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	-1.21	-7.1	3	5	0	66	222.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	1.56	-81.46	5	5	2	68	224.308	3	↓ MOL2 SDF SMILES Flexibase

35367752

Analogs

36221190
42461773

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	5.23	-72.28	4	5	2	51	279.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.61	-5.1	2	5	0	49	277.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.76	-37.04	3	5	1	50	278.424	6	↓ MOL2 SDF SMILES Flexibase

35367753

Analogs

43445830
45689238

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.32	-83.7	4	4	2	48	236.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.85	-39.98	3	4	1	47	235.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.65	-4.8	2	4	0	45	234.347	4	↓ MOL2 SDF SMILES Flexibase

35367754

Analogs

45689238

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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)	1.81	6.22	-83.08	4	4	2	48	236.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	3.83	-4.66	2	4	0	45	234.347	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	4.29	-27.69	3	4	1	47	235.355	3	↓ MOL2 SDF SMILES Flexibase

35367757

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)	0.67	1.66	-29.37	3	5	1	56	237.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.19	-6.29	2	5	0	55	236.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.96	-81.87	4	5	2	57	238.335	4	↓ MOL2 SDF SMILES Flexibase

35367759

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)	0.47	2.27	-34.62	3	5	1	70	218.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	1.8	-10.66	2	5	0	69	217.276	2	↓ MOL2 SDF SMILES Flexibase

35367760

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)	0.71	3.77	-32.96	3	6	1	67	292.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	3.31	-11.34	2	6	0	66	291.399	4	↓ MOL2 SDF SMILES Flexibase

35367771

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)	0.08	0.92	-35.51	4	7	1	100	275.336	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.45	-12.73	3	7	0	98	274.328	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15846
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 = 15846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15846&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": "15846"        

    });
</script>

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