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ZINC Item

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57973761

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	3.17	7.4	-16.27	1	6	0	72	389.521	7	↓ MOL2 SDF SMILES Flexibase

57973772

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Popular Name: tert-butyl tert-butyl

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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)	3.17	7.4	-16.23	1	6	0	72	389.521	7	↓ MOL2 SDF SMILES Flexibase

16588720

Analogs

16588721

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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)	2.40	4.85	-26.21	2	6	0	74	344.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.92	-51.04	3	6	1	76	345.448	5	↓ MOL2 SDF SMILES Flexibase

16588721

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16588720

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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)	2.40	4.86	-25.11	2	6	0	74	344.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.03	-49.4	3	6	1	76	345.448	5	↓ MOL2 SDF SMILES Flexibase

16588732

Analogs

16588733

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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)	2.87	5.82	-26.29	2	6	0	74	360.483	5	↓ MOL2 SDF SMILES Flexibase

16588733

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16588732

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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)	2.87	5.83	-25.18	2	6	0	74	360.483	5	↓ MOL2 SDF SMILES Flexibase

16588736

Analogs

16588737

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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)	1.74	3.38	-26.57	2	7	0	84	362.455	6	↓ MOL2 SDF SMILES Flexibase

16588737

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16588736

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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)	1.74	3.38	-25.78	2	7	0	84	362.455	6	↓ MOL2 SDF SMILES Flexibase

69193456

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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	5.1	-26.8	2	6	0	74	346.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.18	-51.19	3	6	1	76	347.464	4	↓ MOL2 SDF SMILES Flexibase

69193459

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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	5.12	-25.66	2	6	0	74	346.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.29	-49.46	3	6	1	76	347.464	4	↓ MOL2 SDF SMILES Flexibase

69193517

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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	4.3	-26.74	2	6	0	74	332.429	4	↓ MOL2 SDF SMILES Flexibase

69193522

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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	4.31	-25.62	2	6	0	74	332.429	4	↓ MOL2 SDF SMILES Flexibase

69193550

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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)	2.63	5.07	-26.63	2	6	0	74	346.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.14	-51.52	3	6	1	76	347.464	5	↓ MOL2 SDF SMILES Flexibase

69193555

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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)	2.63	5.08	-25.51	2	6	0	74	346.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.25	-49.75	3	6	1	76	347.464	5	↓ MOL2 SDF SMILES Flexibase

65564529

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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)	2.34	6.79	-14.53	1	5	0	62	345.468	6	↓ MOL2 SDF SMILES Flexibase

65564531

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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)	2.34	6.79	-14.52	1	5	0	62	345.468	6	↓ MOL2 SDF SMILES Flexibase

69875448

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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)	3.13	10.37	-37.95	1	4	1	38	342.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	8.28	-15.69	0	4	0	36	341.48	7	↓ MOL2 SDF SMILES Flexibase

67129234

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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)	3.41	10.38	-37.26	1	4	1	38	344.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.35	-15.79	0	4	0	36	343.496	6	↓ MOL2 SDF SMILES Flexibase

67129236

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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)	3.41	10.49	-29.25	1	4	1	38	344.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.48	-9.26	0	4	0	36	343.496	6	↓ MOL2 SDF SMILES Flexibase

69895798

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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)	1.73	4.77	-11.83	1	6	0	72	347.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.95	-38.85	2	6	1	73	348.448	7	↓ MOL2 SDF SMILES Flexibase

69895800

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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)	1.73	4.77	-12.2	1	6	0	72	347.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	7.06	-39.21	2	6	1	73	348.448	7	↓ MOL2 SDF SMILES Flexibase

48955589

Analogs

32217608
32217611

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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)	2.75	5.28	-18.42	0	4	0	50	310.444	4	↓ MOL2 SDF SMILES Flexibase

48955590

Analogs

32217608
32217611

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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)	2.75	5.48	-10.63	0	4	0	50	310.444	4	↓ MOL2 SDF SMILES Flexibase

37204416

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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)	2.37	4.51	-40.73	2	3	1	39	249.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	3.28	-8.28	1	3	0	34	248.351	2	↓ MOL2 SDF SMILES Flexibase

37204417

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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)	2.37	4.55	-39.88	2	3	1	39	249.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	3.15	-7.76	1	3	0	34	248.351	2	↓ MOL2 SDF SMILES Flexibase

37204418

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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)	2.37	4.54	-39.88	2	3	1	39	249.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	3.22	-7.07	1	3	0	34	248.351	2	↓ MOL2 SDF SMILES Flexibase

37204419

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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)	2.37	4.58	-39.88	2	3	1	39	249.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	3.24	-6.98	1	3	0	34	248.351	2	↓ MOL2 SDF SMILES Flexibase

37204428

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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)	2.67	5.54	-38.55	2	2	1	29	219.333	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.31	-7.17	1	2	0	25	218.325	1	↓ MOL2 SDF SMILES Flexibase

37204429

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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)	2.67	5.59	-38.15	2	2	1	29	219.333	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.25	-6.68	1	2	0	25	218.325	1	↓ MOL2 SDF SMILES Flexibase

37205131

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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)	2.09	4.09	-40.64	2	3	1	39	253.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	2.72	-7.26	1	3	0	34	252.314	2	↓ MOL2 SDF SMILES Flexibase

37205132

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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)	2.09	4.04	-39.54	2	3	1	39	253.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	2.64	-5.29	1	3	0	34	252.314	2	↓ MOL2 SDF SMILES Flexibase

37205133

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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)	2.09	4.03	-38.66	2	3	1	39	253.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	2.55	-6.67	1	3	0	34	252.314	2	↓ MOL2 SDF SMILES Flexibase

37205134

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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)	2.09	4.11	-40.8	2	3	1	39	253.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	2.68	-9.65	1	3	0	34	252.314	2	↓ MOL2 SDF SMILES Flexibase

37205143

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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)	2.39	4.95	-40.98	2	2	1	29	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.72	-6.2	1	2	0	25	222.288	1	↓ MOL2 SDF SMILES Flexibase

37205144

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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)	2.39	5	-40.64	2	2	1	29	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.66	-6.04	1	2	0	25	222.288	1	↓ MOL2 SDF SMILES Flexibase

37205880

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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)	2.73	4.62	-39.97	2	3	1	39	314.228	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.25	-6.51	1	3	0	34	313.22	2	↓ MOL2 SDF SMILES Flexibase

37205881

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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)	2.73	4.57	-38.96	2	3	1	39	314.228	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.17	-4.63	1	3	0	34	313.22	2	↓ MOL2 SDF SMILES Flexibase

37205882

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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)	2.73	4.56	-38.01	2	3	1	39	314.228	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.09	-5.98	1	3	0	34	313.22	2	↓ MOL2 SDF SMILES Flexibase

37205883

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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)	2.73	4.64	-40.12	2	3	1	39	314.228	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.21	-8.83	1	3	0	34	313.22	2	↓ MOL2 SDF SMILES Flexibase

37205892

Analogs

44625560
44625563

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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)	3.03	5.48	-40.2	2	2	1	29	284.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.25	-5.58	1	2	0	25	283.194	1	↓ MOL2 SDF SMILES Flexibase

37205893

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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)	3.03	5.53	-39.84	2	2	1	29	284.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.19	-5.39	1	2	0	25	283.194	1	↓ MOL2 SDF SMILES Flexibase

37205989

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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)	2.58	4.52	-39.54	2	3	1	39	269.777	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.15	-6.79	1	3	0	34	268.769	2	↓ MOL2 SDF SMILES Flexibase

37205990

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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)	2.58	4.48	-38.93	2	3	1	39	269.777	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.08	-5.51	1	3	0	34	268.769	2	↓ MOL2 SDF SMILES Flexibase

37205991

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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)	2.58	4.46	-38.22	2	3	1	39	269.777	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	2.99	-6.51	1	3	0	34	268.769	2	↓ MOL2 SDF SMILES Flexibase

37205992

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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)	2.58	4.54	-39.76	2	3	1	39	269.777	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.11	-8.83	1	3	0	34	268.769	2	↓ MOL2 SDF SMILES Flexibase

37206001

Analogs

44625572
44625574

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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)	2.88	5.43	-37.68	2	2	1	29	239.751	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.12	-7.16	1	2	0	25	238.743	1	↓ MOL2 SDF SMILES Flexibase

37206002

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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)	2.88	5.54	-37.21	2	2	1	29	239.751	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.19	-5.24	1	2	0	25	238.743	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 67161
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 = 67161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67161&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": "67161"        

    });
</script>

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