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ZINC Item

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53399541

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	6.85	-5.38	0	3	0	30	253.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.98	-35.14	1	3	1	31	254.375	6	↓ MOL2 SDF SMILES Flexibase

53399543

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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	6.82	-5.57	0	3	0	30	253.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	9.03	-35.35	1	3	1	31	254.375	6	↓ MOL2 SDF SMILES Flexibase

12398703

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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	0.81	-45.24	1	3	0	45	253.367	4	↓ MOL2 SDF SMILES Flexibase

12398704

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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	0.68	-44.41	1	3	0	45	253.367	4	↓ MOL2 SDF SMILES Flexibase

12398756

Analogs

33712733
36891870

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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	7.12	-44.6	1	3	0	45	225.313	4	↓ MOL2 SDF SMILES Flexibase

12398757

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33712733
36891870

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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	7.25	-45.31	1	3	0	45	225.313	4	↓ MOL2 SDF SMILES Flexibase

54418956

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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)	0.38	2.97	-49.77	3	4	1	51	268.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	2.58	-9.23	2	4	0	50	267.398	5	↓ MOL2 SDF SMILES Flexibase

54418958

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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)	0.38	2.97	-49.79	3	4	1	51	268.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	2.58	-9.32	2	4	0	50	267.398	5	↓ MOL2 SDF SMILES Flexibase

36965648

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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)	1.32	7.81	-53.68	0	4	-1	60	284.382	5	↓ MOL2 SDF SMILES Flexibase

36965649

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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)	1.32	7.81	-53.65	0	4	-1	60	284.382	5	↓ MOL2 SDF SMILES Flexibase

22763076

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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	3.34	-39.45	3	2	1	31	225.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.16	-31.22	3	2	1	30	225.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.56	-108.3	4	2	2	32	226.389	3	↓ MOL2 SDF SMILES Flexibase

22763080

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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	3.95	-42.62	3	2	1	31	225.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.75	-28.71	3	2	1	30	225.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	6.13	-110.94	4	2	2	32	226.389	3	↓ MOL2 SDF SMILES Flexibase

22763242

Analogs

36996309
36996310
36996311
36996312
21811955

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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)	1.03	2.52	-42.5	3	2	1	31	197.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.32	-28.75	3	2	1	30	197.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	4.7	-110.54	4	2	2	32	198.335	3	↓ MOL2 SDF SMILES Flexibase

22763246

Analogs

36996309
36996310
36996311
36996312
21811955

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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)	1.03	2.53	-44.1	3	2	1	31	197.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.26	-29.41	3	2	1	30	197.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	4.65	-111.85	4	2	2	32	198.335	3	↓ MOL2 SDF SMILES Flexibase

54714192

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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	7.42	-7.63	0	2	0	20	257.786	3	↓ MOL2 SDF SMILES Flexibase

54714193

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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	7.6	-7.43	0	2	0	20	257.786	3	↓ MOL2 SDF SMILES Flexibase

54714194

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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	7.56	-7.57	0	2	0	20	257.786	3	↓ MOL2 SDF SMILES Flexibase

54714195

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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	7.44	-7.57	0	2	0	20	257.786	3	↓ MOL2 SDF SMILES Flexibase

61294073

Analogs

43604799
43604801

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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	6.6	-43.77	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase

61294074

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43604799
43604801

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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	6.6	-43.8	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase

61294076

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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)	2.52	6.81	-41.1	2	3	1	37	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.34	-7.09	1	3	0	32	266.41	4	↓ MOL2 SDF SMILES Flexibase

61294077

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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)	2.52	6.79	-41.22	2	3	1	37	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.58	-7.28	1	3	0	32	266.41	4	↓ MOL2 SDF SMILES Flexibase

61316891

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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)	2.14	5.99	-43.36	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.83	-7.68	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

61316894

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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)	2.14	5.98	-43.5	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.69	-7.42	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

61490137

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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)	3.15	7.76	-8.62	0	2	0	20	302.237	3	↓ MOL2 SDF SMILES Flexibase

61490138

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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)	3.15	7.75	-8.05	0	2	0	20	302.237	3	↓ MOL2 SDF SMILES Flexibase

61490139

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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)	3.15	7.75	-8.04	0	2	0	20	302.237	3	↓ MOL2 SDF SMILES Flexibase

61490140

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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)	3.15	7.76	-8.64	0	2	0	20	302.237	3	↓ MOL2 SDF SMILES Flexibase

52395901

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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	5.45	-38.46	2	3	1	37	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.16	-8.73	1	3	0	32	238.356	3	↓ MOL2 SDF SMILES Flexibase

52395902

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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	5.38	-38.74	2	3	1	37	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.16	-9.71	1	3	0	32	238.356	3	↓ MOL2 SDF SMILES Flexibase

52395903

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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	5.38	-38.79	2	3	1	37	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.05	-8.77	1	3	0	32	238.356	3	↓ MOL2 SDF SMILES Flexibase

52395904

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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	5.47	-38.9	2	3	1	37	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.21	-9.65	1	3	0	32	238.356	3	↓ MOL2 SDF SMILES Flexibase

69248786

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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)	1.31	5.54	-45.9	3	5	1	63	282.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	3.38	-20.73	2	5	0	61	281.381	3	↓ MOL2 SDF SMILES Flexibase

69248789

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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)	1.31	4.77	-41.11	3	5	1	63	282.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	2.74	-17.89	2	5	0	61	281.381	3	↓ MOL2 SDF SMILES Flexibase

69565991

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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)	0.80	5.74	-12.83	2	5	0	73	328.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.09	-45.91	3	5	1	74	329.467	7	↓ MOL2 SDF SMILES Flexibase

69565993

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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)	0.80	5.8	-13.18	2	5	0	73	328.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.09	-45.2	3	5	1	74	329.467	7	↓ MOL2 SDF SMILES Flexibase

69565999

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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)	0.80	5.74	-12.87	2	5	0	73	328.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.09	-45.57	3	5	1	74	329.467	7	↓ MOL2 SDF SMILES Flexibase

69566000

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Popular Name: methyl methyl

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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)	0.80	5.8	-13.07	2	5	0	73	328.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.09	-45.49	3	5	1	74	329.467	7	↓ MOL2 SDF SMILES Flexibase

69694565

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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)	2.21	3.79	-23.41	1	5	0	66	316.448	5	↓ MOL2 SDF SMILES Flexibase

69694567

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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)	2.21	3.8	-23.37	1	5	0	66	316.448	5	↓ MOL2 SDF SMILES Flexibase

69696778

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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)	2.72	5.74	-11.87	0	3	0	37	273.423	4	↓ MOL2 SDF SMILES Flexibase

69696780

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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)	2.72	5.33	-8.92	0	3	0	37	273.423	4	↓ MOL2 SDF SMILES Flexibase

69700730

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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	2.73	-41.4	3	5	1	65	313.443	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	0.67	-14.16	2	5	0	64	312.435	8	↓ MOL2 SDF SMILES Flexibase

69700732

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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)	0.58	2.72	-41.76	3	5	1	65	313.443	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	0.59	-15.14	2	5	0	64	312.435	8	↓ MOL2 SDF SMILES Flexibase

69796076

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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	2.69	-43.75	3	2	1	31	276.223	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.13	-104.38	4	2	2	32	277.231	2	↓ MOL2 SDF SMILES Flexibase

69796077

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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)	2.06	2.28	-47.21	3	2	1	31	276.223	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	4.73	-109.57	4	2	2	32	277.231	2	↓ MOL2 SDF SMILES Flexibase

69796095

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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)	1.51	2.47	-42.23	3	2	1	31	211.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	4.91	-99.17	4	2	2	32	212.362	2	↓ MOL2 SDF SMILES Flexibase

69796097

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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)	1.51	2.76	-48.13	3	2	1	31	211.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	5.21	-105.6	4	2	2	32	212.362	2	↓ MOL2 SDF SMILES Flexibase

69796099

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	2.15	-45.35	3	2	1	31	211.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	4.59	-103.68	4	2	2	32	212.362	2	↓ MOL2 SDF SMILES Flexibase

69796103

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	2.62	-43.65	3	2	1	31	211.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	4.9	-99.85	4	2	2	32	212.362	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29523
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 = 29523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29523&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": "29523"        

    });
</script>

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