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ZINC Item

Suppliers, Protomers, & Similar Substances

19999225

Analogs

4197167

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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)	0.27	5.83	-57.58	3	6	1	85	316.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.27	3.63	-16.72	2	6	0	84	315.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.81	-52.71	3	6	1	86	316.381	3	↓ MOL2 SDF SMILES Flexibase

19999228

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)	-0.09	3.57	-62.39	3	8	1	103	362.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	1.33	-25.26	2	8	0	102	361.398	5	↓ MOL2 SDF SMILES Flexibase

19999474

Analogs

4574983

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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)	1.21	9.23	-73.14	1	6	0	82	330.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.95	-55.52	0	6	-1	81	329.376	3	↓ MOL2 SDF SMILES Flexibase

22362719

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	6.98	-49.43	2	7	1	88	375.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.89	-13.09	1	7	0	87	374.437	7	↓ MOL2 SDF SMILES Flexibase

12537959

Analogs

34118498

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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)	3.12	7.9	-12.12	0	4	0	41	374.79	3	↓ MOL2 SDF SMILES Flexibase

22728486

Analogs

35907740

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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	2.34	-16.99	2	6	0	84	319.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.76	-56.86	3	6	1	85	320.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.77	-50.99	3	6	1	85	320.344	3	↓ MOL2 SDF SMILES Flexibase

13404013

Analogs

5199554
6500113

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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)	2.05	8.97	-42.18	1	4	1	42	287.383	2	↓ MOL2 SDF SMILES Flexibase

13404020

Analogs

33932252
8412017

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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	9.13	-47.52	1	4	1	42	287.383	2	↓ MOL2 SDF SMILES Flexibase

13404024

Analogs

33932252
8412017

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	9.73	-45.79	1	4	1	42	301.41	2	↓ MOL2 SDF SMILES Flexibase

13404029

Analogs

33932252
8412017

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	9.94	-46.62	1	4	1	42	301.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	7.73	-9.81	0	4	0	41	300.402	2	↓ MOL2 SDF SMILES Flexibase

13404065

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)	1.81	7.43	-14.96	0	7	0	76	374.437	7	↓ MOL2 SDF SMILES Flexibase

13404070

Analogs

5054873
4181594

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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)	2.57	9.08	-44.15	1	5	1	51	331.436	5	↓ MOL2 SDF SMILES Flexibase

13404075

Analogs

6499633
8412464

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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	8.68	-49.13	1	5	1	51	317.409	4	↓ MOL2 SDF SMILES Flexibase

13404080

Analogs

6499633
8412464

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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)	2.42	9.26	-47.28	1	5	1	51	331.436	4	↓ MOL2 SDF SMILES Flexibase

54670807

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	8.51	-18.52	0	9	0	113	389.408	6	↓ MOL2 SDF SMILES Flexibase

54670808

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	8.74	-18.93	0	9	0	113	389.408	6	↓ MOL2 SDF SMILES Flexibase

54670811

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)	2.01	7.95	-15.01	0	6	0	67	364.829	5	↓ MOL2 SDF SMILES Flexibase

54670812

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)	2.01	8.26	-15.89	0	6	0	67	364.829	5	↓ MOL2 SDF SMILES Flexibase

54670819

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)	2.20	8.5	-14.98	0	6	0	67	358.438	5	↓ MOL2 SDF SMILES Flexibase

54670820

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)	2.20	8.74	-15.36	0	6	0	67	358.438	5	↓ MOL2 SDF SMILES Flexibase

54670822

Analogs

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Popular Name: dimethyl dimethyl

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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)	1.65	8.44	-18.4	0	10	0	120	446.456	9	↓ MOL2 SDF SMILES Flexibase

54670835

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)	2.04	7.42	-16.79	0	7	0	76	394.855	6	↓ MOL2 SDF SMILES Flexibase

37100414

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)	2.99	10.6	-15.9	0	8	0	93	430.501	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	12.77	-54.11	1	8	1	94	431.509	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	12.75	-59.59	1	8	1	94	431.509	10	↓ MOL2 SDF SMILES Flexibase

37100416

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	7.83	-17.39	0	7	0	76	374.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	9.99	-48.01	1	7	1	77	375.445	7	↓ MOL2 SDF SMILES Flexibase

56851392

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	7.24	-13.67	0	6	0	67	348.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	9.67	-56.32	1	6	1	68	349.382	5	↓ MOL2 SDF SMILES Flexibase

56851394

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	7.48	-13.98	0	6	0	67	348.374	5	↓ MOL2 SDF SMILES Flexibase

56851396

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)	2.19	8.07	-13.85	0	6	0	67	409.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	10.23	-55.78	1	6	1	68	410.288	5	↓ MOL2 SDF SMILES Flexibase

56851397

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)	2.19	8.04	-13.71	0	6	0	67	409.28	5	↓ MOL2 SDF SMILES Flexibase

56851400

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)	2.04	7.25	-16.28	0	7	0	76	394.855	6	↓ MOL2 SDF SMILES Flexibase

56851402

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)	2.43	8.27	-14.54	0	6	0	67	378.856	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	10.7	-55.05	1	6	1	68	379.864	5	↓ MOL2 SDF SMILES Flexibase

56851404

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)	2.43	8.52	-15.1	0	6	0	67	378.856	5	↓ MOL2 SDF SMILES Flexibase

4170796

Analogs

5043888
5043891
5043893
8412134
8412139

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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)	0.73	0.4	-54.21	2	6	1	70	330.408	3	↓ MOL2 SDF SMILES Flexibase

4736643

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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	-0.41	-53.82	2	8	1	89	393.46	7	↓ MOL2 SDF SMILES Flexibase

4736986

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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)	1.33	-0.84	-45.93	2	5	1	62	317.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	8.96	-20.3	3	9	0	117	398.467	8	↓ MOL2 SDF SMILES Flexibase

55008750

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)	0.13	2.77	-17.89	2	6	0	84	337.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	4.93	-57.74	3	6	1	85	338.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	4.94	-49.74	3	6	1	85	338.334	3	↓ MOL2 SDF SMILES Flexibase

55008751

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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)	0.72	3.71	-19.23	2	6	0	84	369.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.88	-55.25	3	6	1	85	370.351	4	↓ MOL2 SDF SMILES Flexibase

55118095

Analogs

15821489

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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)	1.62	9.12	-47.18	1	5	1	45	316.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.64	-10.51	0	5	0	44	315.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.92	-10.55	0	5	0	44	315.417	3	↓ MOL2 SDF SMILES Flexibase

55118148

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)	-0.02	2.7	-18.94	2	7	0	87	344.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	5.1	-55.04	3	7	1	88	345.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	5.11	-49.06	3	7	1	88	345.423	4	↓ MOL2 SDF SMILES Flexibase

55120079

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4873540

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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)	2.64	7.9	-16.01	1	6	0	70	385.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	10.09	-56.97	2	6	1	71	386.516	7	↓ MOL2 SDF SMILES Flexibase

55120442

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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)	2.03	8.04	-47.47	1	6	1	60	347.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.85	-12.87	0	6	0	59	346.427	4	↓ MOL2 SDF SMILES Flexibase

55120445

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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)	2.03	8.04	-47.24	1	6	1	60	347.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.2	-12.85	0	6	0	59	346.427	4	↓ MOL2 SDF SMILES Flexibase

55120447

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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)	2.03	8.04	-46.81	1	6	1	60	347.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.21	-12.72	0	6	0	59	346.427	4	↓ MOL2 SDF SMILES Flexibase

55120449

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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)	2.25	9.51	-47.54	1	4	1	42	323.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	7.32	-10.48	0	4	0	41	322.355	2	↓ MOL2 SDF SMILES Flexibase

55120451

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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)	2.25	9.51	-47.41	1	4	1	42	323.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	7.43	-10.27	0	4	0	41	322.355	2	↓ MOL2 SDF SMILES Flexibase

55120453

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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)	2.25	9.51	-46.94	1	4	1	42	323.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	7.69	-10.41	0	4	0	41	322.355	2	↓ MOL2 SDF SMILES Flexibase

55120460

Analogs

4170796

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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	9.67	-46.43	1	5	1	45	330.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.43	-9.91	0	5	0	44	329.444	3	↓ MOL2 SDF SMILES Flexibase

55120461

Analogs

4170796

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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	9.68	-46.11	1	5	1	45	330.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.79	-10	0	5	0	44	329.444	3	↓ MOL2 SDF SMILES Flexibase

55120464

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4170796

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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	9.68	-45.66	1	5	1	45	330.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.8	-9.89	0	5	0	44	329.444	3	↓ MOL2 SDF SMILES Flexibase

55512898

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	6.46	-15.05	0	7	0	76	360.41	6	↓ MOL2 SDF SMILES Flexibase

55529334

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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)	2.06	7.94	-13.74	0	6	0	67	364.829	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3262
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 = 3262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3262&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": "3262"        

    });
</script>

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