ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

24986417

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)	2.33	9.07	-13.94	1	6	0	73	367.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	9.5	-36.14	2	6	1	74	368.523	10	↓ MOL2 SDF SMILES Flexibase

54713858

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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	7.99	-39.66	2	4	1	48	256.757	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.48	-7.3	1	4	0	47	255.749	4	↓ MOL2 SDF SMILES Flexibase

54713859

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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	8	-39.43	2	4	1	48	256.757	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.49	-7.7	1	4	0	47	255.749	4	↓ MOL2 SDF SMILES Flexibase

54713860

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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	7.48	-38.43	2	4	1	48	256.757	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	6.69	-11.72	1	4	0	47	255.749	4	↓ MOL2 SDF SMILES Flexibase

54713861

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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	7.49	-38.65	2	4	1	48	256.757	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	6.7	-11.71	1	4	0	47	255.749	4	↓ MOL2 SDF SMILES Flexibase

37106257

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)	2.06	8.15	-37.44	2	4	1	44	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	9.31	-99.28	3	4	2	45	267.417	6	↓ MOL2 SDF SMILES Flexibase

37106258

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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	8.28	-31.95	2	4	1	44	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	9.55	-90.65	3	4	2	45	267.417	6	↓ MOL2 SDF SMILES Flexibase

37106259

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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	8.05	-37.83	2	4	1	44	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	8.79	-90.53	3	4	2	45	267.417	6	↓ MOL2 SDF SMILES Flexibase

37106260

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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	7.89	-38.4	2	4	1	44	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	8.63	-90.75	3	4	2	45	267.417	6	↓ MOL2 SDF SMILES Flexibase

37106261

Analogs

19090131
19090134

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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)	2.85	9.36	-38.2	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	10.52	-100.47	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106262

Analogs

19090131
19090134

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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)	2.85	9.37	-38.3	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	10.52	-100.29	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106263

Analogs

19090131
19090134

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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)	2.85	9.04	-46.63	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	9.77	-100.39	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106264

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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)	2.85	9.04	-46.4	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	9.77	-100.61	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106269

Analogs

19090131
19090134

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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)	3.44	10.15	-36.11	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.3	-98.78	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase

37106270

Analogs

19090131
19090134

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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)	3.44	10.02	-36.69	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.16	-99.32	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase

37106271

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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)	3.44	9.65	-44.95	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	10.39	-99.43	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase

37106272

Analogs

19090131
19090134

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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)	3.44	9.83	-44.78	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	10.57	-98.62	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase

37106273

Analogs

19090131
19090134

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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)	3.95	10.86	-37.23	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	12	-101.52	3	3	2	36	279.472	7	↓ MOL2 SDF SMILES Flexibase

37106274

Analogs

19090131
19090134

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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)	3.95	10.69	-45.55	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.41	-102.1	3	3	2	36	279.472	7	↓ MOL2 SDF SMILES Flexibase

37106275

Analogs

19090131
19090134

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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)	3.95	10.49	-45.93	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.22	-101.96	3	3	2	36	279.472	7	↓ MOL2 SDF SMILES Flexibase

37106276

Analogs

19090131
19090134

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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)	3.95	10.72	-37.59	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.83	-101.77	3	3	2	36	279.472	7	↓ MOL2 SDF SMILES Flexibase

37106277

Analogs

43993939
43993941
43993943
43993945
19090131

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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)	2.60	8.84	-38.59	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	9.98	-100.11	3	3	2	36	223.364	6	↓ MOL2 SDF SMILES Flexibase

37106278

Analogs

43993939
43993941
43993943
43993945
19090131

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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)	2.60	8.51	-46.93	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	9.25	-100.15	3	3	2	36	223.364	6	↓ MOL2 SDF SMILES Flexibase

37106279

Analogs

43993939
43993941
43993943
43993945
19090131

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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)	2.60	8.51	-46.97	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	9.25	-100.15	3	3	2	36	223.364	6	↓ MOL2 SDF SMILES Flexibase

37106280

Analogs

43993939
43993941
43993943
43993945
19090131

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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)	2.60	8.54	-39.57	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	9.65	-100.43	3	3	2	36	223.364	6	↓ MOL2 SDF SMILES Flexibase

37106285

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)	2.62	8.96	-35.46	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	10.11	-97.52	3	3	2	36	237.391	5	↓ MOL2 SDF SMILES Flexibase

37106286

Analogs

19090131
19090134

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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)	2.62	8.86	-35.95	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	9.98	-97.9	3	3	2	36	237.391	5	↓ MOL2 SDF SMILES Flexibase

37106287

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)	2.62	8.86	-35.59	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	10.01	-97.48	3	3	2	36	237.391	5	↓ MOL2 SDF SMILES Flexibase

37106288

Analogs

19090131
19090134

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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)	2.62	8.81	-36.15	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	9.98	-97.94	3	3	2	36	237.391	5	↓ MOL2 SDF SMILES Flexibase

37106349

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)	1.46	8.51	-42.33	2	3	1	34	240.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	7.62	-6.19	1	3	0	30	239.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	9.66	-102.94	3	3	2	36	241.404	6	↓ MOL2 SDF SMILES Flexibase

37106350

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)	1.46	8.19	-49.86	2	3	1	34	240.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	7	-6.52	1	3	0	30	239.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.92	-103.44	3	3	2	36	241.404	6	↓ MOL2 SDF SMILES Flexibase

37106351

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)	1.46	8.19	-49.86	2	3	1	34	240.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	6.97	-6.2	1	3	0	30	239.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.92	-103.47	3	3	2	36	241.404	6	↓ MOL2 SDF SMILES Flexibase

37106352

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)	1.46	8.21	-43.3	2	3	1	34	240.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	7.2	-6.86	1	3	0	30	239.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	9.32	-103.35	3	3	2	36	241.404	6	↓ MOL2 SDF SMILES Flexibase

37106353

Analogs

19090131
19090134

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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)	2.29	8.62	-37.86	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	9.76	-99.75	3	3	2	36	223.364	5	↓ MOL2 SDF SMILES Flexibase

37106354

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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)	2.29	8.62	-38.03	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	9.76	-99.55	3	3	2	36	223.364	5	↓ MOL2 SDF SMILES Flexibase

37106355

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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)	2.29	8.28	-46.21	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	9.02	-99.7	3	3	2	36	223.364	5	↓ MOL2 SDF SMILES Flexibase

37106356

Analogs

19090131
19090134

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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)	2.29	8.28	-45.93	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	9.02	-99.91	3	3	2	36	223.364	5	↓ MOL2 SDF SMILES Flexibase

37106399

Analogs

43992319
43992322
43992325
43992328
43992489

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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)	3.11	9.62	-38.76	2	3	1	34	236.383	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.77	-100.41	3	3	2	36	237.391	7	↓ MOL2 SDF SMILES Flexibase

37106400

Analogs

43992319
43992322
43992325
43992328
43993661

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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)	3.11	9.29	-47.16	2	3	1	34	236.383	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.03	-100.42	3	3	2	36	237.391	7	↓ MOL2 SDF SMILES Flexibase

37106401

Analogs

43992319
43992322
43992325
43992328
43993661

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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)	3.11	9.29	-47.13	2	3	1	34	236.383	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.03	-100.43	3	3	2	36	237.391	7	↓ MOL2 SDF SMILES Flexibase

37106402

Analogs

43992319
43992322
43992325
43992328
43993302

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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)	3.11	9.32	-39.68	2	3	1	34	236.383	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.43	-100.76	3	3	2	36	237.391	7	↓ MOL2 SDF SMILES Flexibase

37106648

Analogs

19090131
19090134

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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)	1.78	7.96	-37.15	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	9.11	-98.36	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase

37106650

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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)	1.78	7.63	-45.54	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.36	-98.78	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase

37106652

Analogs

19090131
19090134

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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)	1.78	7.63	-45.24	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.36	-98.58	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase

37106654

Analogs

19090131
19090134

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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)	1.78	7.66	-38.14	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.77	-98.94	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase

37106696

Analogs

19090131
19090134

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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)	2.79	9.26	-38.27	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.35	-101.22	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106698

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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)	2.79	8.91	-46.72	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.62	-101.39	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106699

Analogs

19090131
19090134

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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)	2.79	8.92	-46.74	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.66	-101.37	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106700

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)	2.79	8.95	-39.21	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.06	-101.46	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

37106717

Analogs

19090131
19090134

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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)	2.31	8.56	-38.71	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	9.72	-100.54	3	3	2	36	223.364	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 145628
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 = 145628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=145628&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": "145628"        

    });
</script>

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