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ZINC Item

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49627934

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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	7.92	-54.77	1	5	-1	86	301.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	5.95	-117.57	0	5	-2	89	300.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.32	-61.41	2	5	0	87	302.355	5	↓ MOL2 SDF SMILES Flexibase

49627935

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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)	2.94	8.07	-53.75	1	5	-1	86	301.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	6.1	-97.12	0	5	-2	89	300.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	8.46	-75.74	2	5	0	87	302.355	5	↓ MOL2 SDF SMILES Flexibase

49627936

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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)	2.92	8.06	-54.1	1	5	-1	86	301.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	6.1	-100.48	0	5	-2	89	300.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	8.45	-73.52	2	5	0	87	302.355	5	↓ MOL2 SDF SMILES Flexibase

49627987

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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)	2.27	7.31	-54.51	1	5	-1	86	287.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.34	-114.96	0	5	-2	89	286.312	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.74	-65.14	2	5	0	87	288.328	5	↓ MOL2 SDF SMILES Flexibase

49627988

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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)	2.50	7.47	-53.93	1	5	-1	86	287.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	5.48	-95.15	0	5	-2	89	286.312	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	7.87	-79.44	2	5	0	87	288.328	5	↓ MOL2 SDF SMILES Flexibase

49627989

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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)	2.59	7.48	-52.93	1	5	-1	86	305.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	5.51	-95.8	0	5	-2	89	304.302	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	7.9	-76.97	2	5	0	87	306.318	5	↓ MOL2 SDF SMILES Flexibase

49627990

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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)	2.48	7.46	-54.22	1	5	-1	86	287.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.49	-98.46	0	5	-2	89	286.312	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.86	-77.15	2	5	0	87	288.328	5	↓ MOL2 SDF SMILES Flexibase

49627991

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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)	2.41	7.38	-53.44	1	5	-1	86	305.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.4	-109.72	0	5	-2	89	304.302	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.81	-67.17	2	5	0	87	306.318	5	↓ MOL2 SDF SMILES Flexibase

49627992

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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)	2.41	7.5	-56.24	1	5	-1	86	305.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.52	-100.74	0	5	-2	89	304.302	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.9	-78.84	2	5	0	87	306.318	5	↓ MOL2 SDF SMILES Flexibase

49628130

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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)	2.10	6.06	-56.11	3	6	-1	112	302.335	5	↓ MOL2 SDF SMILES Flexibase

49628131

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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	6.21	-55.72	3	6	-1	112	302.335	5	↓ MOL2 SDF SMILES Flexibase

49628132

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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)	2.30	6.2	-55.93	3	6	-1	112	302.335	5	↓ MOL2 SDF SMILES Flexibase

11535491

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37021992

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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)	2.53	5.01	-17.42	3	6	0	98	291.332	5	↓ MOL2 SDF SMILES Flexibase

17994697

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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)	4.16	7.44	-9.16	1	3	0	46	325.231	3	↓ MOL2 SDF SMILES Flexibase

20361956

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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)	1.17	1.09	-21.88	5	6	0	115	276.321	4	↓ MOL2 SDF SMILES Flexibase

20362245

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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)	2.20	4.78	-17.37	3	5	0	96	276.296	3	↓ MOL2 SDF SMILES Flexibase

20362246

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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)	2.20	4.78	-16.74	3	5	0	96	276.296	3	↓ MOL2 SDF SMILES Flexibase

36964781

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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)	3.06	4.67	-9.5	3	4	0	72	281.768	3	↓ MOL2 SDF SMILES Flexibase

36964860

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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)	3.73	6.03	-8.89	3	4	0	72	309.822	5	↓ MOL2 SDF SMILES Flexibase

37066029

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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)	2.41	4.37	-9.87	3	5	0	81	291.376	5	↓ MOL2 SDF SMILES Flexibase

37066080

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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)	1.97	3.77	-9.79	3	5	0	81	277.349	5	↓ MOL2 SDF SMILES Flexibase

13424421

Analogs

34956554
37022422
42900572
42900575
42905059

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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)	2.80	5.03	-10.41	3	4	0	72	247.323	3	↓ MOL2 SDF SMILES Flexibase

13424422

Analogs

37022422
42900572
42900575
42905059
42905062

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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)	4.06	6.68	-10.08	3	4	0	72	289.404	4	↓ MOL2 SDF SMILES Flexibase

13424512

Analogs

34956554
37022422
42900572
42900575
42905059

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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)	2.11	4.75	-15.09	3	5	0	96	258.306	3	↓ MOL2 SDF SMILES Flexibase

1383392

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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)	4.92	2.68	-7.23	0	3	0	34	362.804	6	↓ MOL2 SDF SMILES Flexibase

1383393

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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)	4.39	3.52	-7.65	0	3	0	34	346.349	6	↓ MOL2 SDF SMILES Flexibase

1383394

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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)	5.53	2.51	-7.02	0	3	0	34	397.249	6	↓ MOL2 SDF SMILES Flexibase

1383395

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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)	4.72	3.15	-6.49	0	3	0	34	342.386	6	↓ MOL2 SDF SMILES Flexibase

1383396

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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)	4.23	3.34	-12.21	0	6	0	80	373.356	7	↓ MOL2 SDF SMILES Flexibase

1383397

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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)	4.30	2.84	-7.91	0	4	0	44	358.385	7	↓ MOL2 SDF SMILES Flexibase

1383398

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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)	4.00	4.2	-11.09	0	4	0	58	353.369	6	↓ MOL2 SDF SMILES Flexibase

69051668

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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)	0.91	2.48	-16.93	4	6	0	101	276.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	0.42	-52.46	3	6	-1	104	275.313	4	↓ MOL2 SDF SMILES Flexibase

55022915

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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)	1.80	5.48	-16.53	3	5	0	96	272.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.65	-51.31	2	5	-1	99	271.325	4	↓ MOL2 SDF SMILES Flexibase

55022917

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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)	1.80	5.49	-16.48	3	5	0	96	272.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.66	-51.24	2	5	-1	99	271.325	4	↓ MOL2 SDF SMILES Flexibase

41626159

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Popular Name: isopropyl isopropyl

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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)	4.45	9.25	-12.35	1	5	0	72	332.425	7	↓ MOL2 SDF SMILES Flexibase

41627745

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36349768
37011606

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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	7.03	-9.37	1	4	0	55	290.388	6	↓ MOL2 SDF SMILES Flexibase

41629064

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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)	3.52	7.79	-12.69	1	5	0	72	304.371	6	↓ MOL2 SDF SMILES Flexibase

41629597

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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)	3.08	7.19	-12.72	1	5	0	72	290.344	6	↓ MOL2 SDF SMILES Flexibase

41630003

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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)	2.56	4.91	-10.03	1	4	0	55	248.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	2.93	-46.7	0	4	-1	58	247.299	4	↓ MOL2 SDF SMILES Flexibase

41630160

Analogs

37021992

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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)	2.90	5.93	-14.81	3	6	0	98	305.359	6	↓ MOL2 SDF SMILES Flexibase

41630512

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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)	4.24	5.67	-10.56	3	4	0	72	336.631	3	↓ MOL2 SDF SMILES Flexibase

37285655

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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)	3.24	2.87	-9.94	4	5	0	92	291.376	5	↓ MOL2 SDF SMILES Flexibase

37285656

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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)	3.04	2.81	-10.03	4	5	0	92	291.376	5	↓ MOL2 SDF SMILES Flexibase

37285711

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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	0.96	-15.82	5	6	0	115	290.348	4	↓ MOL2 SDF SMILES Flexibase

37285713

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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)	2.16	1.36	-10.55	4	5	0	92	263.322	3	↓ MOL2 SDF SMILES Flexibase

37285715

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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)	1.96	1.3	-10.7	4	5	0	92	263.322	3	↓ MOL2 SDF SMILES Flexibase

37285849

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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)	0.76	0.34	-15.89	5	6	0	115	276.321	4	↓ MOL2 SDF SMILES Flexibase

37285853

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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)	1.52	0.69	-10.24	4	5	0	92	249.295	3	↓ MOL2 SDF SMILES Flexibase

37328572

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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)	2.50	3.73	-14.57	3	5	0	81	281.312	4	↓ MOL2 SDF SMILES Flexibase

42254960

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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)	2.61	4.45	-11.08	3	4	0	72	269.276	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2079
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 = 2079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2079&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": "2079"        

    });
</script>

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